CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	CS	¹A^'
1	3	no	C2V	¹A₁

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-225.104858
Energy at 298.15K	-225.110888
HF Energy	-225.104858
Nuclear repulsion energy	122.917497

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBEultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3610	3569	25.05
2	A	3495	3455	1.91
3	A	1745	1725	397.42
4	A	1581	1563	0.00
5	A	1140	1127	2.40
6	A	926	916	7.83
7	A	538	532	68.39
8	A	461	456	2.18
9	A	354	350	60.76
10	B	3609	3568	32.88
11	B	3489	3449	34.09
12	B	1580	1562	184.43
13	B	1372	1356	211.33
14	B	1005	993	26.27
15	B	743	734	43.97
16	B	563	557	81.20
17	B	523	517	139.43
18	B	431	426	190.78

Unscaled Zero Point Vibrational Energy (zpe) 13582.0 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 13427.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/TZVP

A	B	C
0.36764	0.34227	0.17871

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
O2	0.000	0.000	1.370
N3	0.000	1.166	-0.615
N4	0.000	-1.166	-0.615
H5	0.201	1.999	-0.070
H6	0.431	1.146	-1.535
H7	-0.201	-1.999	-0.070
H8	-0.431	-1.146	-1.535

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2262	1.3916	1.3916	2.0202	2.0778	2.0202	2.0778
O2	1.2262		2.3026	2.3026	2.4719	3.1524	2.4719	3.1524
N3	1.3916	2.3026		2.3326	1.0150	1.0159	3.2179	2.5255
N4	1.3916	2.3026	2.3326		3.2179	2.5255	1.0150	1.0159
H5	2.0202	2.4719	1.0150	3.2179		1.7101	4.0176	3.5261
H6	2.0778	3.1524	1.0159	2.5255	1.7101		3.5261	2.4490
H7	2.0202	2.4719	3.2179	1.0150	4.0176	3.5261		1.7101
H8	2.0778	3.1524	2.5255	1.0159	3.5261	2.4490	1.7101

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.230	C1	N3	H6	118.488
C1	N4	H7	113.230	C1	N4	H8	118.488
O2	C1	N3	123.060	O2	C1	N4	123.060
N3	C1	N4	113.880	H5	N3	H6	114.716
H7	N4	H8	114.716

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.170
2	O	-0.325
3	N	-0.382
4	N	-0.382
5	H	0.240
6	H	0.220
7	H	0.240
8	H	0.220

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-3.771	3.771
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.439	3.231	0.000
y	3.231	-17.893	0.000
z	0.000	0.000	-25.375

Traceless
	x	y	z
x	-3.805	3.231	0.000
y	3.231	7.514	0.000
z	0.000	0.000	-3.709

Polar
3z²-r²	-7.419
x²-y²	-7.546
xy	3.231
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.190	0.151	0.000
y	0.151	5.534	0.000
z	0.000	0.000	5.715

<r²> (average value of r²) Å²

<r²>	69.579
(<r²>)^1/2	8.341

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-225.103555
Energy at 298.15K	-225.109054
HF Energy	-225.103555
Nuclear repulsion energy	122.965669

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBEultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3636	3595	26.60
2	A'	3515	3475	5.44
3	A'	1738	1718	419.33
4	A'	1588	1570	11.16
5	A'	1132	1119	1.98
6	A'	933	923	9.11
7	A'	734	726	10.24
8	A'	535	529	30.87
9	A'	465	460	9.16
10	A'	363	359	378.68
11	A"	3634	3592	41.87
12	A"	3504	3464	32.92
13	A"	1572	1555	203.87
14	A"	1376	1360	216.34
15	A"	972	961	22.83
16	A"	554	548	17.81
17	A"	375	370	50.75
18	A"	120	119	37.40

Unscaled Zero Point Vibrational Energy (zpe) 13373.2 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 13220.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/TZVP

A	B	C
0.37024	0.34130	0.17829

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.141	0.000
O2	0.034	1.368	0.000
N3	0.034	-0.606	1.168
N4	0.034	-0.606	-1.168
H5	-0.145	-0.075	2.013
H6	-0.245	-1.580	1.182
H7	-0.145	-0.075	-2.013
H8	-0.245	-1.580	-1.182

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2274	1.3870	1.3870	2.0296	2.1028	2.0296	2.1028
O2	1.2274		2.2938	2.2938	2.4830	3.1888	2.4830	3.1888
N3	1.3870	2.2938		2.3366	1.0134	1.0140	3.2299	2.5592
N4	1.3870	2.2938	2.3366		3.2299	2.5592	1.0134	1.0140
H5	2.0296	2.4830	1.0134	3.2299		1.7225	4.0251	3.5325
H6	2.1028	3.1888	1.0140	2.5592	1.7225		3.5325	2.3630
H7	2.0296	2.4830	3.2299	1.0134	4.0251	3.5325		1.7225
H8	2.1028	3.1888	2.5592	1.0140	3.5325	2.3630	1.7225

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.564	C1	N3	H6	121.500
C1	N4	H7	114.564	C1	N4	H8	121.500
O2	C1	N3	122.534	O2	C1	N4	122.534
N3	C1	N4	114.771	H5	N3	H6	116.345
H7	N4	H8	116.345

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.188
2	O	-0.334
3	N	-0.382
4	N	-0.382
5	H	0.244
6	H	0.211
7	H	0.244
8	H	0.211

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.456	-4.091	0.000	4.342
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.025	1.542	0.000
y	1.542	-24.754	0.000
z	0.000	0.000	-17.369

Traceless
	x	y	z
x	-4.964	1.542	0.000
y	1.542	-3.057	0.000
z	0.000	0.000	8.021

Polar
3z²-r²	16.042
x²-y²	-1.271
xy	1.542
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.123	0.105	0.000
y	0.105	5.722	0.000
z	0.000	0.000	5.548

<r²> (average value of r²) Å²

<r²>	69.619
(<r²>)^1/2	8.344

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-225.103104
Energy at 298.15K
HF Energy	-225.103104
Nuclear repulsion energy	123.080767

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBEultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3671	3629	37.56
2	A₁	3541	3500	3.62
3	A₁	1735	1715	450.18
4	A₁	1577	1559	0.54
5	A₁	1108	1095	0.10
6	A₁	941	930	8.41
7	A₁	466	461	3.55
8	A₂	334	330	0.00
9	A₂	372i	368i	0.00
10	B₁	734	725	1.19
11	B₁	549	543	11.56
12	B₁	267i	264i	452.31
13	B₂	3669	3627	51.44
14	B₂	3529	3489	45.86
15	B₂	1567	1549	254.51
16	B₂	1379	1364	228.85
17	B₂	948	937	16.14
18	B₂	548	542	11.30

Unscaled Zero Point Vibrational Energy (zpe) 12828.3 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12682.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/TZVP

A	B	C
0.37086	0.34277	0.17813

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.370
N3	1.164	-0.601
N4	-1.164	-0.601
H5	2.034	-0.086
H6	1.196	-1.612
H7	-2.034	-0.086
H8	-1.196	-1.612

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2284	1.3810	1.3810	2.0469	2.1227	2.0469	2.1227
O2	1.2284		2.2894	2.2894	2.5017	3.2131	2.5017	3.2131
N3	1.3810	2.2894		2.3284	1.0111	1.0116	3.2396	2.5673
N4	1.3810	2.2894	2.3284		3.2396	2.5673	1.0111	1.0116
H5	2.0469	2.5017	1.0111	3.2396		1.7414	4.0685	3.5723
H6	2.1227	3.2131	1.0116	2.5673	1.7414		3.5723	2.3914
H7	2.0469	2.5017	3.2396	1.0111	4.0685	3.5723		1.7414
H8	2.1227	3.2131	2.5673	1.0116	3.5723	2.3914	1.7414

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.830	C1	N3	H6	124.326
C1	N4	H7	116.830	C1	N4	H8	124.326
O2	C1	N3	122.542	O2	C1	N4	122.542
N3	C1	N4	114.916	H5	N3	H6	118.845
H7	N4	H8	118.845

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.221
2	O	-0.343
3	N	-0.412
4	N	-0.412
5	H	0.251
6	H	0.222
7	H	0.251
8	H	0.222

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-4.366	4.366
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.359	0.000	0.000
y	0.000	-16.738	0.000
z	0.000	0.000	-24.319

Traceless
	x	y	z
x	-5.831	0.000	0.000
y	0.000	8.601	0.000
z	0.000	0.000	-2.770

Polar
3z²-r²	-5.540
x²-y²	-9.621
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.043	0.000	0.000
y	0.000	5.518	0.000
z	0.000	0.000	5.666

<r²> (average value of r²) Å²

<r²>	69.558
(<r²>)^1/2	8.340

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)