	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: B3LYP/CEP-31G*

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 B3LYP/CEP-31G*

	hartrees
Energy at 0K	-43.866969
Energy at 298.15K	-43.873114
HF Energy	-43.866969
Nuclear repulsion energy	68.716649

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3671	3545	23.67
2	A	3556	3434	1.46
3	A	1809	1747	432.87
4	A	1637	1581	1.63
5	A	1178	1138	2.98
6	A	933	901	8.25
7	A	646	624	114.36
8	A	461	445	2.97
9	A	373	360	77.88
10	B	3671	3545	23.32
11	B	3552	3430	35.28
12	B	1646	1589	186.60
13	B	1397	1349	213.26
14	B	1047	1011	31.48
15	B	776	749	134.80
16	B	583	563	287.51
17	B	549	530	61.22
18	B	438	423	34.21

Unscaled Zero Point Vibrational Energy (zpe) 13961.4 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 13482.5 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 B3LYP/CEP-31G*

A	B	C
0.36164	0.33649	0.17631

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.169
O2	0.000	0.000	1.401
N3	-0.136	1.170	-0.604
N4	0.136	-1.170	-0.604
H5	0.000	2.007	-0.039
H6	0.379	1.186	-1.484
H7	0.000	-2.007	-0.039
H8	-0.379	-1.186	-1.484

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2326	1.4085	1.4085	2.0179	2.0687	2.0179	2.0687
O2	1.2326		2.3254	2.3254	2.4704	3.1421	2.4704	3.1421
N3	1.4085	2.3254		2.3558	1.0191	1.0200	3.2298	2.5262
N4	1.4085	2.3254	2.3558		3.2298	2.5262	1.0191	1.0200
H5	2.0179	2.4704	1.0191	3.2298		1.7048	4.0144	3.5249
H6	2.0687	3.1421	1.0200	2.5262	1.7048		3.5249	2.4891
H7	2.0179	2.4704	3.2298	1.0191	4.0144	3.5249		1.7048
H8	2.0687	3.1421	2.5262	1.0200	3.5249	2.4891	1.7048

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.444	C1	N3	H6	115.907
C1	N4	H7	111.444	C1	N4	H8	115.907
O2	C1	N3	123.252	O2	C1	N4	123.252
N3	C1	N4	113.496	H5	N3	H6	113.453
H7	N4	H8	113.453

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.272
2	O	-0.143
3	N	-0.413
4	N	-0.413
5	H	0.321
6	H	0.299
7	H	0.321
8	H	0.299

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	-3.652	3.652
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.481	3.105	0.000
y	3.105	-16.799	0.000
z	0.000	0.000	-25.484

Traceless
	x	y	z
x	-4.339	3.105	0.000
y	3.105	8.684	0.000
z	0.000	0.000	-4.345

Polar
3z²-r²	-8.689
x²-y²	-8.682
xy	3.105
xz	0.000
yz	0.000

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

	x	y	z
x	2.624	-0.147	0.000
y	-0.147	4.752	0.000
z	0.000	0.000	5.063

<r²> (average value of r²) Å²

<r²>	59.083
(<r²>)^1/2	7.687

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-43.864750
Energy at 298.15K	-43.870589
HF Energy	-43.864750
Nuclear repulsion energy	68.699051

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3696	3569	23.27
2	A'	3576	3454	8.91
3	A'	1799	1738	454.79
4	A'	1646	1589	20.93
5	A'	1172	1131	5.71
6	A'	941	908	9.48
7	A'	754	728	42.12
8	A'	542	524	148.17
9	A'	492	475	178.85
10	A'	447	432	125.47
11	A"	3694	3567	30.04
12	A"	3567	3445	30.65
13	A"	1633	1577	188.83
14	A"	1399	1351	222.26
15	A"	1007	973	28.16
16	A"	560	541	36.69
17	A"	451	435	120.37
18	A"	230	222	18.60

Unscaled Zero Point Vibrational Energy (zpe) 13802.0 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 13328.6 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/CEP-31G*

A	B	C
0.36522	0.33438	0.17574

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.142	0.000
O2	0.045	1.375	0.000
N3	0.045	-0.614	1.183
N4	0.045	-0.614	-1.183
H5	-0.188	-0.065	2.007
H6	-0.326	-1.562	1.178
H7	-0.188	-0.065	-2.007
H8	-0.326	-1.562	-1.178

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2341	1.4040	1.4040	2.0270	2.0982	2.0270	2.0982
O2	1.2341		2.3142	2.3142	2.4810	3.1865	2.4810	3.1865
N3	1.4040	2.3142		2.3653	1.0176	1.0182	3.2450	2.5712
N4	1.4040	2.3142	2.3653		3.2450	2.5712	1.0176	1.0182
H5	2.0270	2.4810	1.0176	3.2450		1.7172	4.0142	3.5226
H6	2.0982	3.1865	1.0182	2.5712	1.7172		3.5226	2.3566
H7	2.0270	2.4810	3.2450	1.0176	4.0142	3.5226		1.7172
H8	2.0982	3.1865	2.5712	1.0182	3.5226	2.3566	1.7172

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.690	C1	N3	H6	119.198
C1	N4	H7	112.690	C1	N4	H8	119.198
O2	C1	N3	122.491	O2	C1	N4	122.491
N3	C1	N4	114.784	H5	N3	H6	115.023
H7	N4	H8	115.023

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.276
2	O	-0.150
3	N	-0.399
4	N	-0.399
5	H	0.325
6	H	0.287
7	H	0.325
8	H	0.287

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

	x	y	z	Total
	-2.085	-4.033	0.000	4.541
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.397	2.164	0.000
y	2.164	-24.577	0.000
z	0.000	0.000	-17.048

Traceless
	x	y	z
x	-4.584	2.164	0.000
y	2.164	-3.355	0.000
z	0.000	0.000	7.939

Polar
3z²-r²	15.878
x²-y²	-0.820
xy	2.164
xz	0.000
yz	0.000

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

	x	y	z
x	2.555	0.111	0.000
y	0.111	5.099	0.000
z	0.000	0.000	4.788

<r²> (average value of r²) Å²

<r²>	59.175
(<r²>)^1/2	7.693

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-43.863241
Energy at 298.15K
HF Energy	-43.863241
Nuclear repulsion energy	68.737224

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3751	3623	43.38
2	A₁	3618	3494	5.53
3	A₁	1791	1730	511.17
4	A₁	1618	1563	0.12
5	A₁	1120	1082	0.00
6	A₁	953	920	7.71
7	A₁	462	446	4.09
8	A₂	353	341	0.00
9	A₂	450i	434i	0.00
10	B₁	747	722	1.98
11	B₁	557	538	12.07
12	B₁	367i	354i	562.38
13	B₂	3749	3621	41.24
14	B₂	3609	3485	60.44
15	B₂	1614	1558	276.09
16	B₂	1402	1354	248.81
17	B₂	955	922	10.51
18	B₂	545	526	12.15

Unscaled Zero Point Vibrational Energy (zpe) 13014.2 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 12567.8 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/CEP-31G*

A	B	C
0.36572	0.33721	0.17544

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.379
N3	1.175	-0.606
N4	-1.175	-0.606
H5	2.044	-0.084
H6	1.205	-1.620
H7	-2.044	-0.084
H8	-1.205	-1.620

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2362	1.3934	1.3934	2.0565	2.1362	2.0565	2.1362
O2	1.2362		2.3071	2.3071	2.5137	3.2330	2.5137	3.2330
N3	1.3934	2.3071		2.3493	1.0143	1.0147	3.2607	2.5871
N4	1.3934	2.3071	2.3493		3.2607	2.5871	1.0143	1.0147
H5	2.0565	2.5137	1.0143	3.2607		1.7507	4.0879	3.5944
H6	2.1362	3.2330	1.0147	2.5871	1.7507		3.5944	2.4106
H7	2.0565	2.5137	3.2607	1.0143	4.0879	3.5944		1.7507
H8	2.1362	3.2330	2.5871	1.0147	3.5944	2.4106	1.7507

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.449	C1	N3	H6	124.273
C1	N4	H7	116.449	C1	N4	H8	124.273
O2	C1	N3	122.541	O2	C1	N4	122.541
N3	C1	N4	114.918	H5	N3	H6	119.279
H7	N4	H8	119.279

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.310
2	O	-0.153
3	N	-0.403
4	N	-0.403
5	H	0.333
6	H	0.302
7	H	0.333
8	H	0.302

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	-4.540	4.540
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.012	0.000	0.000
y	0.000	-15.874	0.000
z	0.000	0.000	-23.738

Traceless
	x	y	z
x	-6.206	0.000	0.000
y	0.000	9.001	0.000
z	0.000	0.000	-2.795

Polar
3z²-r²	-5.590
x²-y²	-10.138
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	2.451	0.000	0.000
y	0.000	4.754	0.000
z	0.000	0.000	5.034

<r²> (average value of r²) Å²

<r²>	59.162
(<r²>)^1/2	7.692

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: B3LYP/CEP-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)