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 B3LYP/TZVP

	hartrees
Energy at 0K	-225.360602
Energy at 298.15K	-225.366717
HF Energy	-225.360602
Nuclear repulsion energy	123.684190

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3562	35.57
2	A	3579	3455	4.12
3	A	1790	1728	458.84
4	A	1637	1581	0.01
5	A	1178	1137	3.25
6	A	950	917	9.92
7	A	537	519	60.95
8	A	479	462	2.03
9	A	364	351	69.11
10	B	3689	3562	32.83
11	B	3572	3449	48.83
12	B	1635	1579	192.26
13	B	1408	1359	237.66
14	B	1039	1003	28.17
15	B	773	746	52.30
16	B	581	561	57.56
17	B	538	519	150.86
18	B	440	425	226.87

Unscaled Zero Point Vibrational Energy (zpe) 13938.3 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 13456.0 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 B3LYP/TZVP

A	B	C
0.37365	0.34510	0.18072

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.143
O2	0.000	0.000	1.360
N3	0.000	1.162	-0.609
N4	0.000	-1.162	-0.609
H5	0.187	1.994	-0.074
H6	0.404	1.145	-1.532
H7	-0.187	-1.994	-0.074
H8	-0.404	-1.145	-1.532

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2162	1.3840	1.3840	2.0148	2.0692	2.0148	2.0692
O2	1.2162		2.2858	2.2858	2.4632	3.1362	2.4632	3.1362
N3	1.3840	2.2858		2.3232	1.0074	1.0077	3.2064	2.5172
N4	1.3840	2.2858	2.3232		3.2064	2.5172	1.0074	1.0077
H5	2.0148	2.4632	1.0074	3.2064		1.7012	4.0061	3.5116
H6	2.0692	3.1362	1.0077	2.5172	1.7012		3.5116	2.4289
H7	2.0148	2.4632	3.2064	1.0074	4.0061	3.5116		1.7012
H8	2.0692	3.1362	2.5172	1.0077	3.5116	2.4289	1.7012

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.889	C1	N3	H6	118.959
C1	N4	H7	113.889	C1	N4	H8	118.959
O2	C1	N3	122.934	O2	C1	N4	122.934
N3	C1	N4	114.132	H5	N3	H6	115.181
H7	N4	H8	115.181

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.274
2	O	-0.379
3	N	-0.413
4	N	-0.413
5	H	0.243
6	H	0.222
7	H	0.243
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	-3.917	3.917
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.438	3.108	0.000
y	3.108	-17.814	0.000
z	0.000	0.000	-25.468

Traceless
	x	y	z
x	-3.797	3.108	0.000
y	3.108	7.639	0.000
z	0.000	0.000	-3.842

Polar
3z²-r²	-7.684
x²-y²	-7.624
xy	3.108
xz	0.000
yz	0.000

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

	x	y	z
x	3.091	0.122	0.000
y	0.122	5.165	0.000
z	0.000	0.000	5.442

<r²> (average value of r²) Å²

<r²>	68.980
(<r²>)^1/2	8.305

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-225.359399
Energy at 298.15K
HF Energy	-225.359399
Nuclear repulsion energy	123.752217

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3721	3593	40.82
2	A'	3602	3477	7.88
3	A'	1780	1719	489.81
4	A'	1641	1584	8.02
5	A'	1166	1126	2.35
6	A'	958	925	11.43
7	A'	764	738	15.10
8	A'	547	528	25.20
9	A'	482	466	6.98
10	A'	316	305	427.47
11	A"	3719	3590	39.69
12	A"	3592	3468	52.53
13	A"	1626	1570	215.49
14	A"	1412	1363	249.86
15	A"	1005	970	23.47
16	A"	574	554	16.98
17	A"	381	368	32.49
18	A"	103i	100i	36.92

Unscaled Zero Point Vibrational Energy (zpe) 13591.6 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 13121.3 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 B3LYP/TZVP

A	B	C
0.37592	0.34471	0.18033

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.141	0.000
O2	0.029	1.359	0.000
N3	0.029	-0.600	1.162
N4	0.029	-0.600	-1.162
H5	-0.125	-0.080	2.009
H6	-0.207	-1.577	1.176
H7	-0.125	-0.080	-2.009
H8	-0.207	-1.577	-1.176

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2177	1.3788	1.3788	2.0255	2.0934	2.0255	2.0934
O2	1.2177		2.2776	2.2776	2.4759	3.1716	2.4759	3.1716
N3	1.3788	2.2776		2.3249	1.0056	1.0055	3.2177	2.5457
N4	1.3788	2.2776	2.3249		3.2177	2.5457	1.0056	1.0055
H5	2.0255	2.4759	1.0056	3.2177		1.7155	4.0184	3.5209
H6	2.0934	3.1716	1.0055	2.5457	1.7155		3.5209	2.3526
H7	2.0255	2.4759	3.2177	1.0056	4.0184	3.5209		1.7155
H8	2.0934	3.1716	2.5457	1.0055	3.5209	2.3526	1.7155

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.421	C1	N3	H6	122.013
C1	N4	H7	115.421	C1	N4	H8	122.013
O2	C1	N3	122.489	O2	C1	N4	122.489
N3	C1	N4	114.928	H5	N3	H6	117.083
H7	N4	H8	117.083

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.294
2	O	-0.390
3	N	-0.417
4	N	-0.417
5	H	0.248
6	H	0.217
7	H	0.248
8	H	0.217

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

	x	y	z	Total
	-1.286	-4.263	0.000	4.452
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.013	1.348	0.000
y	1.348	-24.843	0.000
z	0.000	0.000	-17.260

Traceless
	x	y	z
x	-4.961	1.348	0.000
y	1.348	-3.206	0.000
z	0.000	0.000	8.167

Polar
3z²-r²	16.335
x²-y²	-1.170
xy	1.348
xz	0.000
yz	0.000

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

	x	y	z
x	3.024	0.076	0.000
y	0.076	5.417	0.000
z	0.000	0.000	5.163

<r²> (average value of r²) Å²

<r²>	68.992
(<r²>)^1/2	8.306

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-225.359169
Energy at 298.15K
HF Energy	-225.359169
Nuclear repulsion energy	123.836172

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3747	3617	51.77
2	A₁	3620	3495	6.54
3	A₁	1777	1715	517.22
4	A₁	1633	1576	0.41
5	A₁	1148	1108	0.53
6	A₁	963	930	11.00
7	A₁	483	466	3.23
8	A₂	358	346	0.00
9	A₂	353i	340i	0.00
10	B₁	764	737	5.19
11	B₁	560	540	9.88
12	B₁	224i	216i	487.32
13	B₂	3744	3615	45.54
14	B₂	3610	3485	65.47
15	B₂	1621	1565	250.38
16	B₂	1414	1365	265.44
17	B₂	987	952	18.15
18	B₂	570	550	12.57

Unscaled Zero Point Vibrational Energy (zpe) 13210.1 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 12753.1 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 B3LYP/TZVP

A	B	C
0.37633	0.34585	0.18022

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.360
N3	1.159	-0.597
N4	-1.159	-0.597
H5	2.025	-0.088
H6	1.186	-1.600
H7	-2.025	-0.088
H8	-1.186	-1.600

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2185	1.3745	1.3745	2.0379	2.1073	2.0379	2.1073
O2	1.2185		2.2745	2.2745	2.4894	3.1891	2.4894	3.1891
N3	1.3745	2.2745		2.3187	1.0040	1.0038	3.2246	2.5512
N4	1.3745	2.2745	2.3187		3.2246	2.5512	1.0040	1.0038
H5	2.0379	2.4894	1.0040	3.2246		1.7292	4.0498	3.5493
H6	2.1073	3.1891	1.0038	2.5512	1.7292		3.5493	2.3724
H7	2.0379	2.4894	3.2246	1.0040	4.0498	3.5493		1.7292
H8	2.1073	3.1891	2.5512	1.0038	3.5493	2.3724	1.7292

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.062	C1	N3	H6	124.027
C1	N4	H7	117.062	C1	N4	H8	124.027
O2	C1	N3	122.492	O2	C1	N4	122.492
N3	C1	N4	115.015	H5	N3	H6	118.911
H7	N4	H8	118.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.320
2	O	-0.397
3	N	-0.442
4	N	-0.442
5	H	0.255
6	H	0.226
7	H	0.255
8	H	0.226

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	-4.472	4.472
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.260	0.000	0.000
y	0.000	-16.792	0.000
z	0.000	0.000	-24.524

Traceless
	x	y	z
x	-5.602	0.000	0.000
y	0.000	8.600	0.000
z	0.000	0.000	-2.998

Polar
3z²-r²	-5.996
x²-y²	-9.468
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	2.970	0.000	0.000
y	0.000	5.137	0.000
z	0.000	0.000	5.361

<r²> (average value of r²) Å²

<r²>	68.942
(<r²>)^1/2	8.303

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B3LYP/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: B3LYP/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)