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 PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.059194
Energy at 298.15K	-225.065183
HF Energy	-225.059194
Nuclear repulsion energy	122.554819

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 PBEPBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3602	3580	26.16
2	A	3480	3459	1.34
3	A	1729	1719	392.98
4	A	1558	1549	0.52
5	A	1130	1123	3.95
6	A	930	924	8.40
7	A	519	516	52.52
8	A	455	453	2.87
9	A	356	353	62.88
10	B	3602	3580	33.96
11	B	3475	3454	29.63
12	B	1561	1552	186.02
13	B	1369	1360	183.15
14	B	1002	996	25.03
15	B	735	731	31.81
16	B	556	552	82.75
17	B	515	512	110.39
18	B	414	411	175.36

Unscaled Zero Point Vibrational Energy (zpe) 13493.5 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 13411.2 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 PBEPBE/aug-cc-pVDZ

A	B	C
0.36576	0.34020	0.17776

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.141
O2	0.000	0.000	1.374
N3	0.000	1.170	-0.616
N4	0.000	-1.170	-0.616
H5	0.218	1.999	-0.066
H6	0.435	1.148	-1.538
H7	-0.218	-1.999	-0.066
H8	-0.435	-1.148	-1.538

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2334	1.3939	1.3939	2.0216	2.0793	2.0216	2.0793
O2	1.2334		2.3091	2.3091	2.4734	3.1600	2.4734	3.1600
N3	1.3939	2.3091		2.3408	1.0185	1.0194	3.2244	2.5321
N4	1.3939	2.3091	2.3408		3.2244	2.5321	1.0185	1.0194
H5	2.0216	2.4734	1.0185	3.2244		1.7144	4.0220	3.5348
H6	2.0793	3.1600	1.0194	2.5321	1.7144		3.5348	2.4548
H7	2.0216	2.4734	3.2244	1.0185	4.0220	3.5348		1.7144
H8	2.0793	3.1600	2.5321	1.0194	3.5348	2.4548	1.7144

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.937	C1	N3	H6	118.171
C1	N4	H7	112.937	C1	N4	H8	118.171
O2	C1	N3	122.895	O2	C1	N4	122.895
N3	C1	N4	114.211	H5	N3	H6	114.548
H7	N4	H8	114.548

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.792
2	O	-0.496
3	N	-0.021
4	N	-0.021
5	H	-0.035
6	H	-0.092
7	H	-0.035
8	H	-0.092

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	-3.726	3.726
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.654	3.156	0.000
y	3.156	-18.361	0.000
z	0.000	0.000	-25.778

Traceless
	x	y	z
x	-3.584	3.156	0.000
y	3.156	7.355	0.000
z	0.000	0.000	-3.771

Polar
3z²-r²	-7.542
x²-y²	-7.293
xy	3.156
xz	0.000
yz	0.000

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

	x	y	z
x	4.215	0.120	0.000
y	0.120	6.585	0.000
z	0.000	0.000	6.553

<r²> (average value of r²) Å²

<r²>	70.090
(<r²>)^1/2	8.372

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.057948
Energy at 298.15K	-225.063312
HF Energy	-225.057948
Nuclear repulsion energy	122.605030

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 PBEPBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3633	3611	28.04
2	A'	3503	3482	3.13
3	A'	1720	1710	416.76
4	A'	1565	1555	8.46
5	A'	1119	1112	2.99
6	A'	937	931	9.10
7	A'	731	726	6.82
8	A'	531	528	23.79
9	A'	458	455	7.49
10	A'	328	326	330.37
11	A"	3631	3609	42.60
12	A"	3493	3472	32.74
13	A"	1557	1548	221.08
14	A"	1373	1364	177.05
15	A"	968	962	20.59
16	A"	545	542	19.53
17	A"	375	373	37.85
18	A"	73	72	41.47

Unscaled Zero Point Vibrational Energy (zpe) 13270.5 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 13189.5 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 PBEPBE/aug-cc-pVDZ

A	B	C
0.36832	0.33931	0.17731

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.138	0.000
O2	0.034	1.372	0.000
N3	0.034	-0.607	1.172
N4	0.034	-0.607	-1.172
H5	-0.146	-0.072	2.017
H6	-0.248	-1.584	1.185
H7	-0.146	-0.072	-2.017
H8	-0.248	-1.584	-1.185

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2349	1.3888	1.3888	2.0335	2.1054	2.0335	2.1054
O2	1.2349		2.3002	2.3002	2.4873	3.1976	2.4873	3.1976
N3	1.3888	2.3002		2.3438	1.0164	1.0171	3.2386	2.5669
N4	1.3888	2.3002	2.3438		3.2386	2.5669	1.0164	1.0171
H5	2.0335	2.4873	1.0164	3.2386		1.7291	4.0341	3.5426
H6	2.1054	3.1976	1.0171	2.5669	1.7291		3.5426	2.3698
H7	2.0335	2.4873	3.2386	1.0164	4.0341	3.5426		1.7291
H8	2.1054	3.1976	2.5669	1.0171	3.5426	2.3698	1.7291

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.552	C1	N3	H6	121.333
C1	N4	H7	114.552	C1	N4	H8	121.333
O2	C1	N3	122.383	O2	C1	N4	122.383
N3	C1	N4	115.087	H5	N3	H6	116.485
H7	N4	H8	116.485

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.894
2	O	-0.514
3	N	-0.038
4	N	-0.038
5	H	-0.049
6	H	-0.103
7	H	-0.049
8	H	-0.103

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

	x	y	z	Total
	-1.366	-4.030	0.000	4.255
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.296	1.467	0.000
y	1.467	-25.205	0.000
z	0.000	0.000	-17.742

Traceless
	x	y	z
x	-4.823	1.467	0.000
y	1.467	-3.187	0.000
z	0.000	0.000	8.009

Polar
3z²-r²	16.019
x²-y²	-1.091
xy	1.467
xz	0.000
yz	0.000

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

	x	y	z
x	4.209	0.073	0.000
y	0.073	6.569	0.000
z	0.000	0.000	6.625

<r²> (average value of r²) Å²

<r²>	70.148
(<r²>)^1/2	8.375

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.057597
Energy at 298.15K
HF Energy	-225.057597
Nuclear repulsion energy	122.721266

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 PBEPBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3670	3648	36.04
2	A₁	3531	3509	2.90
3	A₁	1716	1705	444.79
4	A₁	1559	1550	0.02
5	A₁	1095	1089	0.66
6	A₁	945	939	8.08
7	A₁	456	454	3.56
8	A₂	362	360	0.00
9	A₂	328i	326i	0.00
10	B₁	736	731	0.82
11	B₁	557	553	9.13
12	B₁	230i	228i	390.80
13	B₂	3668	3646	50.64
14	B₂	3520	3499	45.22
15	B₂	1561	1551	273.80
16	B₂	1378	1370	181.56
17	B₂	944	938	14.88
18	B₂	538	535	12.85

Unscaled Zero Point Vibrational Energy (zpe) 12839.3 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 12760.9 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 PBEPBE/aug-cc-pVDZ

A	B	C
0.36889	0.34082	0.17715

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.138
O2	0.000	1.375
N3	1.168	-0.602
N4	-1.168	-0.602
H5	2.039	-0.084
H6	1.198	-1.616
H7	-2.039	-0.084
H8	-1.198	-1.616

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2363	1.3827	1.3827	2.0511	2.1247	2.0511	2.1247
O2	1.2363		2.2959	2.2959	2.5069	3.2219	2.5069	3.2219
N3	1.3827	2.2959		2.3354	1.0139	1.0145	3.2484	2.5741
N4	1.3827	2.2959	2.3354		3.2484	2.5741	1.0139	1.0145
H5	2.0511	2.5069	1.0139	3.2484		1.7479	4.0782	3.5817
H6	2.1247	3.2219	1.0145	2.5741	1.7479		3.5817	2.3965
H7	2.0511	2.5069	3.2484	1.0139	4.0782	3.5817		1.7479
H8	2.1247	3.2219	2.5741	1.0145	3.5817	2.3965	1.7479

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.875	C1	N3	H6	124.105
C1	N4	H7	116.875	C1	N4	H8	124.105
O2	C1	N3	122.379	O2	C1	N4	122.379
N3	C1	N4	115.242	H5	N3	H6	119.020
H7	N4	H8	119.020

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.908
2	O	-0.521
3	N	0.003
4	N	0.003
5	H	-0.073
6	H	-0.123
7	H	-0.073
8	H	-0.123

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	-4.290	4.290
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.667	0.000	0.000
y	0.000	-17.129	0.000
z	0.000	0.000	-24.823

Traceless
	x	y	z
x	-5.691	0.000	0.000
y	0.000	8.616	0.000
z	0.000	0.000	-2.924

Polar
3z²-r²	-5.849
x²-y²	-9.538
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	4.208	0.000	0.000
y	0.000	6.632	0.000
z	0.000	0.000	6.585

<r²> (average value of r²) Å²

<r²>	70.109
(<r²>)^1/2	8.373

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBEPBE/aug-cc-pVDZ

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: PBEPBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)