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 B1B95/6-31G*

	hartrees
Energy at 0K	-225.171894
Energy at 298.15K	-225.178106
HF Energy	-225.171894
Nuclear repulsion energy	123.925683

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3725	3537	31.72
2	A	3611	3428	2.48
3	A	1880	1785	381.29
4	A	1663	1579	0.29
5	A	1198	1138	2.38
6	A	976	927	7.11
7	A	620	588	95.75
8	A	468	444	3.67
9	A	396	376	73.47
10	B	3725	3537	29.47
11	B	3608	3425	45.98
12	B	1669	1584	214.82
13	B	1451	1378	197.39
14	B	1069	1014	18.73
15	B	798	758	126.76
16	B	587	557	201.80
17	B	556	528	126.30
18	B	456	433	85.93

Unscaled Zero Point Vibrational Energy (zpe) 14228.5 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 13507.1 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 B1B95/6-31G*

A	B	C
0.37323	0.34806	0.18192

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

Geometric Data calculated at B1B95/6-31G*

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	1.358
N3	0.000	1.157	-0.614
N4	0.000	-1.157	-0.614
H5	0.215	1.975	-0.065
H6	0.474	1.126	-1.504
H7	-0.215	-1.975	-0.065
H8	-0.474	-1.126	-1.504

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2147	1.3824	1.3824	1.9978	2.0507	1.9978	2.0507
O2	1.2147		2.2859	2.2859	2.4441	3.1117	2.4441	3.1117
N3	1.3824	2.2859		2.3133	1.0083	1.0089	3.1868	2.4955
N4	1.3824	2.2859	2.3133		3.1868	2.4955	1.0083	1.0089
H5	1.9978	2.4441	1.0083	3.1868		1.6904	3.9737	3.4872
H6	2.0507	3.1117	1.0089	2.4955	1.6904		3.4872	2.4435
H7	1.9978	2.4441	3.1868	1.0083	3.9737	3.4872		1.6904
H8	2.0507	3.1117	2.4955	1.0089	3.4872	2.4435	1.6904

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.426	C1	N3	H6	117.238
C1	N4	H7	112.426	C1	N4	H8	117.238
O2	C1	N3	123.204	O2	C1	N4	123.204
N3	C1	N4	113.592	H5	N3	H6	113.851
H7	N4	H8	113.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.668
2	O	-0.507
3	N	-0.777
4	N	-0.777
5	H	0.356
6	H	0.341
7	H	0.356
8	H	0.341

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	-3.533	3.533
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.212	3.594	0.000
y	3.594	-17.416	0.000
z	0.000	0.000	-24.510

Traceless
	x	y	z
x	-3.249	3.594	0.000
y	3.594	6.945	0.000
z	0.000	0.000	-3.697

Polar
3z²-r²	-7.393
x²-y²	-6.796
xy	3.594
xz	0.000
yz	0.000

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

	x	y	z
x	2.059	0.176	0.000
y	0.176	4.531	0.000
z	0.000	0.000	4.715

<r²> (average value of r²) Å²

<r²>	68.061
(<r²>)^1/2	8.250

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-225.169750
Energy at 298.15K	-225.175400
HF Energy	-225.169750
Nuclear repulsion energy	123.980469

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3567	34.22
2	A'	3639	3454	10.63
3	A'	1868	1773	404.63
4	A'	1669	1584	16.99
5	A'	1190	1130	2.65
6	A'	985	935	8.19
7	A'	778	739	43.68
8	A'	557	528	44.96
9	A'	477	453	37.37
10	A'	407	386	401.86
11	A"	3756	3565	37.73
12	A"	3630	3446	42.86
13	A"	1660	1575	240.60
14	A"	1457	1384	194.84
15	A"	1029	977	15.55
16	A"	571	542	26.98
17	A"	425	403	71.40
18	A"	123	117	45.25

Unscaled Zero Point Vibrational Energy (zpe) 13988.2 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 13279.0 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 B1B95/6-31G*

A	B	C
0.37659	0.34666	0.18138

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.139	0.000
O2	0.037	1.356	0.000
N3	0.037	-0.602	1.160
N4	0.037	-0.602	-1.160
H5	-0.156	-0.069	1.991
H6	-0.276	-1.559	1.170
H7	-0.156	-0.069	-1.991
H8	-0.276	-1.559	-1.170

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2167	1.3765	1.3765	2.0084	2.0815	2.0084	2.0815
O2	1.2167		2.2753	2.2753	2.4555	3.1559	2.4555	3.1559
N3	1.3765	2.2753		2.3190	1.0063	1.0065	3.2009	2.5377
N4	1.3765	2.2753	2.3190		3.2009	2.5377	1.0063	1.0065
H5	2.0084	2.4555	1.0063	3.2009		1.7052	3.9816	3.4965
H6	2.0815	3.1559	1.0065	2.5377	1.7052		3.4965	2.3402
H7	2.0084	2.4555	3.2009	1.0063	3.9816	3.4965		1.7052
H8	2.0815	3.1559	2.5377	1.0065	3.4965	2.3402	1.7052

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.983	C1	N3	H6	120.947
C1	N4	H7	113.983	C1	N4	H8	120.947
O2	C1	N3	122.540	O2	C1	N4	122.540
N3	C1	N4	114.780	H5	N3	H6	115.814
H7	N4	H8	115.814

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.694
2	O	-0.520
3	N	-0.779
4	N	-0.779
5	H	0.359
6	H	0.333
7	H	0.359
8	H	0.333

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

	x	y	z	Total
	-1.776	-3.928	0.000	4.310
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.912	1.810	0.000
y	1.810	-23.788	0.000
z	0.000	0.000	-16.727

Traceless
	x	y	z
x	-4.654	1.810	0.000
y	1.810	-2.969	0.000
z	0.000	0.000	7.623

Polar
3z²-r²	15.246
x²-y²	-1.124
xy	1.810
xz	0.000
yz	0.000

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

	x	y	z
x	1.934	0.155	0.000
y	0.155	4.736	0.000
z	0.000	0.000	4.565

<r²> (average value of r²) Å²

<r²>	68.101
(<r²>)^1/2	8.252

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-225.169005
Energy at 298.15K
HF Energy	-225.169005
Nuclear repulsion energy	124.108896

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3799	3607	48.79
2	A₁	3671	3485	7.35
3	A₁	1863	1769	440.94
4	A₁	1654	1570	4.35
5	A₁	1160	1101	0.04
6	A₁	994	944	6.60
7	A₁	475	451	3.37
8	A₂	379	360	0.00
9	A₂	430i	408i	0.00
10	B₁	778	739	15.25
11	B₁	578	548	10.63
12	B₁	306i	291i	579.15
13	B₂	3797	3605	47.45
14	B₂	3662	3477	66.08
15	B₂	1653	1569	319.29
16	B₂	1461	1387	195.03
17	B₂	998	947	8.35
18	B₂	561	533	15.21

Unscaled Zero Point Vibrational Energy (zpe) 13374.6 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 12696.5 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 B1B95/6-31G*

A	B	C
0.37694	0.34876	0.18115

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.141
O2	0.000	1.359
N3	1.154	-0.596
N4	-1.154	-0.596
H5	2.018	-0.085
H6	1.186	-1.600
H7	-2.018	-0.085
H8	-1.186	-1.600

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2180	1.3694	1.3694	2.0305	2.1060	2.0305	2.1060
O2	1.2180		2.2704	2.2704	2.4814	3.1872	2.4814	3.1872
N3	1.3694	2.2704		2.3080	1.0037	1.0038	3.2128	2.5456
N4	1.3694	2.2704	2.3080		3.2128	2.5456	1.0037	1.0038
H5	2.0305	2.4814	1.0037	3.2128		1.7280	4.0357	3.5433
H6	2.1060	3.1872	1.0038	2.5456	1.7280		3.5433	2.3710
H7	2.0305	2.4814	3.2128	1.0037	4.0357	3.5433		1.7280
H8	2.1060	3.1872	2.5456	1.0038	3.5433	2.3710	1.7280

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.819	C1	N3	H6	124.373
C1	N4	H7	116.819	C1	N4	H8	124.373
O2	C1	N3	122.573	O2	C1	N4	122.573
N3	C1	N4	114.853	H5	N3	H6	118.808
H7	N4	H8	118.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.738
2	O	-0.534
3	N	-0.805
4	N	-0.805
5	H	0.364
6	H	0.339
7	H	0.364
8	H	0.339

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	-4.301	4.301
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.326	0.000	0.000
y	0.000	-15.885	0.000
z	0.000	0.000	-23.183

Traceless
	x	y	z
x	-5.791	0.000	0.000
y	0.000	8.370	0.000
z	0.000	0.000	-2.578

Polar
3z²-r²	-5.156
x²-y²	-9.441
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	1.817	0.000	0.000
y	0.000	4.540	0.000
z	0.000	0.000	4.698

<r²> (average value of r²) Å²

<r²>	68.007
(<r²>)^1/2	8.247

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)