	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B3PW91/6-31G

19 10 17 12 22

States and conformations

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

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-225.110230
Energy at 298.15K	-225.116203
HF Energy	-225.110230
Nuclear repulsion energy	122.881832

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3797	3636	37.17
2	A	3658	3503	5.35
3	A	1762	1688	390.92
4	A	1684	1612	5.46
5	A	1164	1115	1.43
6	A	987	945	4.16
7	A	516	494	0.00
8	A	485	464	3.81
9	A	205	196	0.00
10	B	3794	3634	39.91
11	B	3649	3495	55.83
12	B	1672	1601	254.71
13	B	1486	1423	265.30
14	B	1029	985	9.18
15	B	782	749	167.04
16	B	582	557	181.35
17	B	562	538	14.17
18	B	510	489	537.44

Unscaled Zero Point Vibrational Energy (zpe) 14161.2 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 13562.2 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 B3PW91/6-31G

A	B	C
0.36706	0.34362	0.17748

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.131
O2	0.000	0.000	1.381
N3	0.000	1.163	-0.603
N4	0.000	-1.163	-0.603
H5	0.003	2.027	-0.090
H6	-0.003	1.197	-1.607
H7	-0.003	-2.027	-0.090
H8	0.003	-1.197	-1.607

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2494	1.3756	1.3756	2.0389	2.1107	2.0389	2.1107
O2	1.2494		2.2997	2.2997	2.5041	3.2189	2.5041	3.2189
N3	1.3756	2.2997		2.3264	1.0048	1.0050	3.2311	2.5646
N4	1.3756	2.2997	2.3264		3.2311	2.5646	1.0048	1.0050
H5	2.0389	2.5041	1.0048	3.2311		1.7301	4.0538	3.5629
H6	2.1107	3.2189	1.0050	2.5646	1.7301		3.5629	2.3931
H7	2.0389	2.5041	3.2311	1.0048	4.0538	3.5629		1.7301
H8	2.1107	3.2189	2.5646	1.0050	3.5629	2.3931	1.7301

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.004	C1	N3	H6	124.169
C1	N4	H7	117.004	C1	N4	H8	124.169
O2	C1	N3	122.268	O2	C1	N4	122.268
N3	C1	N4	115.464	H5	N3	H6	118.827
H7	N4	H8	118.827

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.689
2	O	-0.492
3	N	-0.789
4	N	-0.789
5	H	0.358
6	H	0.332
7	H	0.358
8	H	0.332

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	-4.684	4.684
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.726	0.014	0.000
y	0.014	-15.899	0.000
z	0.000	0.000	-24.062

Traceless
	x	y	z
x	-5.745	0.014	0.000
y	0.014	8.995	0.000
z	0.000	0.000	-3.250

Polar
3z²-r²	-6.500
x²-y²	-9.826
xy	0.014
xz	0.000
yz	0.000

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

	x	y	z
x	1.464	0.003	0.000
y	0.003	4.435	0.000
z	0.000	0.000	4.782

<r²> (average value of r²) Å²

<r²>	69.330
(<r²>)^1/2	8.326

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-225.110230
Energy at 298.15K	-225.116205
HF Energy	-225.110230
Nuclear repulsion energy	122.879554

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3797	3636	37.17
2	A'	3657	3503	5.37
3	A'	1762	1687	390.85
4	A'	1684	1612	5.48
5	A'	1164	1115	1.45
6	A'	987	945	4.15
7	A'	782	749	167.03
8	A'	582	557	177.58
9	A'	511	489	541.25
10	A'	485	464	3.80
11	A"	3794	3633	40.05
12	A"	3649	3495	55.74
13	A"	1671	1601	254.78
14	A"	1486	1423	265.05
15	A"	1029	985	9.21
16	A"	562	538	14.14
17	A"	516	494	0.00
18	A"	206	197	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14161.4 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 13562.3 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 B3PW91/6-31G

A	B	C
0.36701	0.34365	0.17747

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.131	0.000
O2	0.000	1.381	0.000
N3	-0.000	-0.603	1.163
N4	-0.000	-0.603	-1.163
H5	0.000	-0.090	2.027
H6	0.001	-1.607	1.196
H7	0.000	-0.090	-2.027
H8	0.001	-1.607	-1.196

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2495	1.3756	1.3756	2.0389	2.1106	2.0389	2.1106
O2	1.2495		2.2998	2.2998	2.5042	3.2189	2.5042	3.2189
N3	1.3756	2.2998		2.3263	1.0048	1.0050	3.2311	2.5642
N4	1.3756	2.2998	2.3263		3.2311	2.5642	1.0048	1.0050
H5	2.0389	2.5042	1.0048	3.2311		1.7304	4.0538	3.5625
H6	2.1106	3.2189	1.0050	2.5642	1.7304		3.5625	2.3921
H7	2.0389	2.5042	3.2311	1.0048	4.0538	3.5625		1.7304
H8	2.1106	3.2189	2.5642	1.0050	3.5625	2.3921	1.7304

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.000	C1	N3	H6	124.146
C1	N4	H7	117.000	C1	N4	H8	124.146
O2	C1	N3	122.270	O2	C1	N4	122.270
N3	C1	N4	115.459	H5	N3	H6	118.854
H7	N4	H8	118.854

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.689
2	O	-0.492
3	N	-0.789
4	N	-0.789
5	H	0.358
6	H	0.332
7	H	0.358
8	H	0.332

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

	x	y	z	Total
	0.005	-4.685	0.000	4.685
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.726	-0.007	0.000
y	-0.007	-24.062	0.000
z	0.000	0.000	-15.902

Traceless
	x	y	z
x	-5.744	-0.007	0.000
y	-0.007	-3.249	0.000
z	0.000	0.000	8.993

Polar
3z²-r²	17.985
x²-y²	-1.664
xy	-0.007
xz	0.000
yz	0.000

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

	x	y	z
x	1.464	-0.000	0.000
y	-0.000	4.782	0.000
z	0.000	0.000	4.434

<r²> (average value of r²) Å²

<r²>	69.331
(<r²>)^1/2	8.327

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-225.110231
Energy at 298.15K	-225.116203
HF Energy	-225.110231
Nuclear repulsion energy	122.875482

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3797	3637	37.14
2	A₁	3658	3503	5.35
3	A₁	1762	1688	391.41
4	A₁	1684	1612	5.08
5	A₁	1164	1115	1.42
6	A₁	987	945	4.19
7	A₁	485	464	3.80
8	A₂	516	494	0.00
9	A₂	205	196	0.00
10	B₁	782	749	166.63
11	B₁	582	557	177.01
12	B₁	510	489	542.37
13	B₂	3794	3634	40.11
14	B₂	3649	3495	55.75
15	B₂	1671	1601	254.12
16	B₂	1485	1422	265.56
17	B₂	1029	985	9.27
18	B₂	562	538	14.13

Unscaled Zero Point Vibrational Energy (zpe) 14160.1 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 13561.1 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 B3PW91/6-31G

A	B	C
0.36706	0.34354	0.17746

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.132
O2	0.000	1.381
N3	1.163	-0.603
N4	-1.163	-0.603
H5	2.027	-0.090
H6	1.196	-1.607
H7	-2.027	-0.090
H8	-1.196	-1.607

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2494	1.3758	1.3758	2.0392	2.1105	2.0392	2.1105
O2	1.2494		2.2998	2.2998	2.5044	3.2187	2.5044	3.2187
N3	1.3758	2.2998		2.3267	1.0048	1.0050	3.2316	2.5643
N4	1.3758	2.2998	2.3267		3.2316	2.5643	1.0048	1.0050
H5	2.0392	2.5044	1.0048	3.2316		1.7304	4.0544	3.5626
H6	2.1105	3.2187	1.0050	2.5643	1.7304		3.5626	2.3920
H7	2.0392	2.5044	3.2316	1.0048	4.0544	3.5626		1.7304
H8	2.1105	3.2187	2.5643	1.0050	3.5626	2.3920	1.7304

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.015	C1	N3	H6	124.128
C1	N4	H7	117.015	C1	N4	H8	124.128
O2	C1	N3	122.267	O2	C1	N4	122.267
N3	C1	N4	115.467	H5	N3	H6	118.856
H7	N4	H8	118.856

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.689
2	O	-0.492
3	N	-0.789
4	N	-0.789
5	H	0.358
6	H	0.332
7	H	0.358
8	H	0.332

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	-4.683	4.683
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.726	0.000	0.000
y	0.000	-15.901	0.000
z	0.000	0.000	-24.062

Traceless
	x	y	z
x	-5.745	0.000	0.000
y	0.000	8.993	0.000
z	0.000	0.000	-3.249

Polar
3z²-r²	-6.497
x²-y²	-9.825
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	1.464	0.000	0.000
y	0.000	4.435	0.000
z	0.000	0.000	4.782

<r²> (average value of r²) Å²

<r²>	69.336
(<r²>)^1/2	8.327

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: B3PW91/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)