	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/cc-pVDZ

19 10 17 12 22

States and conformations

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 B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-225.199969
Energy at 298.15K	-225.206177
HF Energy	-225.199969
Nuclear repulsion energy	123.496436

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3681	3552	31.07
2	A	3564	3440	1.51
3	A	1845	1780	373.06
4	A	1603	1547	0.48
5	A	1179	1138	3.78
6	A	964	930	7.33
7	A	615	593	87.47
8	A	471	455	1.11
9	A	390	376	68.46
10	B	3681	3553	28.60
11	B	3561	3436	37.99
12	B	1612	1556	194.98
13	B	1426	1376	173.68
14	B	1055	1018	22.25
15	B	794	766	86.45
16	B	584	563	130.38
17	B	549	530	153.84
18	B	442	427	66.13

Unscaled Zero Point Vibrational Energy (zpe) 14007.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 13517.3 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/cc-pVDZ

A	B	C
0.37078	0.34565	0.18086

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

Geometric Data calculated at B3PW91/cc-pVDZ

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	1.362
N3	-0.143	1.152	-0.616
N4	0.143	-1.152	-0.616
H5	0.000	1.991	-0.064
H6	0.349	1.171	-1.504
H7	0.000	-1.991	-0.064
H8	-0.349	-1.171	-1.504

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2173	1.3882	1.3882	2.0023	2.0517	2.0023	2.0517
O2	1.2173		2.2936	2.2936	2.4490	3.1152	2.4490	3.1152
N3	1.3882	2.2936		2.3226	1.0148	1.0151	3.1953	2.4954
N4	1.3882	2.2936	2.3226		3.1953	2.4954	1.0148	1.0151
H5	2.0023	2.4490	1.0148	3.1953		1.6942	3.9830	3.4922
H6	2.0517	3.1152	1.0151	2.4954	1.6942		3.4922	2.4428
H7	2.0023	2.4490	3.1953	1.0148	3.9830	3.4922		1.6942
H8	2.0517	3.1152	2.4954	1.0151	3.4922	2.4428	1.6942

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.931	C1	N3	H6	116.373
C1	N4	H7	111.931	C1	N4	H8	116.373
O2	C1	N3	123.224	O2	C1	N4	123.224
N3	C1	N4	113.552	H5	N3	H6	113.159
H7	N4	H8	113.159

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.168
2	O	-0.293
3	N	-0.166
4	N	-0.166
5	H	0.120
6	H	0.108
7	H	0.120
8	H	0.108

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	-3.500	3.500
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.659	2.564	0.000
y	2.564	-16.935	0.000
z	0.000	0.000	-24.530

Traceless
	x	y	z
x	-3.926	2.564	0.000
y	2.564	7.660	0.000
z	0.000	0.000	-3.734

Polar
3z²-r²	-7.467
x²-y²	-7.724
xy	2.564
xz	0.000
yz	0.000

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

	x	y	z
x	2.251	-0.069	0.000
y	-0.069	4.751	0.000
z	0.000	0.000	4.767

<r²> (average value of r²) Å²

<r²>	68.370
(<r²>)^1/2	8.269

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-225.197981
Energy at 298.15K	-225.203832
HF Energy	-225.197981
Nuclear repulsion energy	123.524748

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3710	3580	32.56
2	A'	3587	3461	9.10
3	A'	1834	1770	391.25
4	A'	1609	1553	14.98
5	A'	1173	1131	4.09
6	A'	971	937	8.15
7	A'	778	751	35.36
8	A'	545	526	58.59
9	A'	483	466	73.87
10	A'	437	422	229.95
11	A"	3708	3578	34.52
12	A"	3578	3453	33.97
13	A"	1603	1547	224.46
14	A"	1429	1379	162.05
15	A"	1020	985	19.95
16	A"	574	554	29.89
17	A"	444	428	89.01
18	A"	209	202	32.32

Unscaled Zero Point Vibrational Energy (zpe) 13845.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 13361.1 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/cc-pVDZ

A	B	C
0.37375	0.34410	0.18034

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.141	0.000
O2	0.043	1.359	0.000
N3	0.043	-0.606	1.164
N4	0.043	-0.606	-1.164
H5	-0.182	-0.065	1.991
H6	-0.322	-1.551	1.162
H7	-0.182	-0.065	-1.991
H8	-0.322	-1.551	-1.162

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2190	1.3837	1.3837	2.0106	2.0791	2.0106	2.0791
O2	1.2190		2.2843	2.2843	2.4581	3.1548	2.4581	3.1548
N3	1.3837	2.2843		2.3287	1.0130	1.0127	3.2091	2.5375
N4	1.3837	2.2843	2.3287		3.2091	2.5375	1.0130	1.0127
H5	2.0106	2.4581	1.0130	3.2091		1.7070	3.9816	3.4884
H6	2.0791	3.1548	1.0127	2.5375	1.7070		3.4884	2.3246
H7	2.0106	2.4581	3.2091	1.0130	3.9816	3.4884		1.7070
H8	2.0791	3.1548	2.5375	1.0127	3.4884	2.3246	1.7070

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.142	C1	N3	H6	119.554
C1	N4	H7	113.142	C1	N4	H8	119.554
O2	C1	N3	122.608	O2	C1	N4	122.608
N3	C1	N4	114.599	H5	N3	H6	114.838
H7	N4	H8	114.838

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.175
2	O	-0.301
3	N	-0.157
4	N	-0.157
5	H	0.121
6	H	0.099
7	H	0.121
8	H	0.099

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

	x	y	z	Total
	-1.786	-3.814	0.000	4.211
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.516	1.821	0.000
y	1.821	-23.981	0.000
z	0.000	0.000	-17.090

Traceless
	x	y	z
x	-3.980	1.821	0.000
y	1.821	-3.178	0.000
z	0.000	0.000	7.159

Polar
3z²-r²	14.318
x²-y²	-0.535
xy	1.821
xz	0.000
yz	0.000

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

	x	y	z
x	2.170	0.189	0.000
y	0.189	4.790	0.000
z	0.000	0.000	4.761

<r²> (average value of r²) Å²

<r²>	68.439
(<r²>)^1/2	8.273

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-225.196764
Energy at 298.15K
HF Energy	-225.196764
Nuclear repulsion energy	123.696487

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3768	3636	51.40
2	A₁	3626	3499	5.29
3	A₁	1827	1763	431.92
4	A₁	1586	1531	3.85
5	A₁	1133	1093	0.27
6	A₁	982	947	6.94
7	A₁	473	457	3.18
8	A₂	378	364	0.00
9	A₂	429i	414i	0.00
10	B₁	778	750	6.89
11	B₁	568	548	9.46
12	B₁	339i	327i	427.78
13	B₂	3766	3634	46.30
14	B₂	3617	3491	59.68
15	B₂	1598	1542	331.64
16	B₂	1430	1380	142.50
17	B₂	979	944	10.46
18	B₂	562	543	14.39

Unscaled Zero Point Vibrational Energy (zpe) 13151.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12691.5 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 B3PW91/cc-pVDZ

A	B	C
0.37453	0.34661	0.18001

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.363
N3	1.158	-0.598
N4	-1.158	-0.598
H5	2.026	-0.084
H6	1.185	-1.606
H7	-2.026	-0.084
H8	-1.185	-1.606

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2208	1.3742	1.3742	2.0384	2.1122	2.0384	2.1122
O2	1.2208		2.2774	2.2774	2.4895	3.1970	2.4895	3.1970
N3	1.3742	2.2774		2.3154	1.0091	1.0085	3.2248	2.5502
N4	1.3742	2.2774	2.3154		3.2248	2.5502	1.0091	1.0085
H5	2.0384	2.4895	1.0091	3.2248		1.7394	4.0517	3.5533
H6	2.1122	3.1970	1.0085	2.5502	1.7394		3.5533	2.3696
H7	2.0384	2.4895	3.2248	1.0091	4.0517	3.5533		1.7394
H8	2.1122	3.1970	2.5502	1.0085	3.5533	2.3696	1.7394

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.755	C1	N3	H6	124.142
C1	N4	H7	116.755	C1	N4	H8	124.142
O2	C1	N3	122.602	O2	C1	N4	122.602
N3	C1	N4	114.797	H5	N3	H6	119.103
H7	N4	H8	119.103

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.193
2	O	-0.312
3	N	-0.158
4	N	-0.158
5	H	0.121
6	H	0.097
7	H	0.121
8	H	0.097

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	-4.267	4.267
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.016	0.000	0.000
y	0.000	-16.077	0.000
z	0.000	0.000	-23.295

Traceless
	x	y	z
x	-5.330	0.000	0.000
y	0.000	8.078	0.000
z	0.000	0.000	-2.748

Polar
3z²-r²	-5.496
x²-y²	-8.938
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	2.031	0.000	0.000
y	0.000	4.748	0.000
z	0.000	0.000	4.783

<r²> (average value of r²) Å²

<r²>	68.353
(<r²>)^1/2	8.268

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)