	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/3-21G*

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/3-21G*

	hartrees
Energy at 0K	-224.013572
Energy at 298.15K	-224.019241
HF Energy	-224.013572
Nuclear repulsion energy	122.699910

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3687	3547	24.57
2	A	3560	3425	3.62
3	A	1771	1703	313.95
4	A	1687	1623	0.15
5	A	1164	1120	0.88
6	A	951	915	6.17
7	A	488	470	3.15
8	A	464	447	0.00
9	A	87	84	0.00
10	B	3683	3543	34.44
11	B	3549	3415	35.07
12	B	1660	1597	167.06
13	B	1418	1364	291.71
14	B	1005	967	19.80
15	B	798	767	114.27
16	B	578	556	59.97
17	B	557	536	13.34
18	B	439	422	612.68

Unscaled Zero Point Vibrational Energy (zpe) 13773.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 13249.7 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/3-21G*

A	B	C
0.36303	0.34550	0.17702

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.386
N3	0.000	1.160	-0.608
N4	0.000	-1.160	-0.608
H5	0.000	2.035	-0.104
H6	0.001	1.177	-1.619
H7	-0.000	-2.035	-0.104
H8	-0.001	-1.177	-1.619

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2397	1.3832	1.3832	2.0503	2.1211	2.0503	2.1211
O2	1.2397		2.3065	2.3065	2.5219	3.2266	2.5219	3.2266
N3	1.3832	2.3065		2.3190	1.0104	1.0106	3.2341	2.5455
N4	1.3832	2.3065	2.3190		3.2341	2.5455	1.0104	1.0106
H5	2.0503	2.5219	1.0104	3.2341		1.7410	4.0701	3.5512
H6	2.1211	3.2266	1.0106	2.5455	1.7410		3.5512	2.3538
H7	2.0503	2.5219	3.2341	1.0104	4.0701	3.5512		1.7410
H8	2.1211	3.2266	2.5455	1.0106	3.5512	2.3538	1.7410

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.015	C1	N3	H6	124.027
C1	N4	H7	117.015	C1	N4	H8	124.027
O2	C1	N3	123.041	O2	C1	N4	123.041
N3	C1	N4	113.918	H5	N3	H6	118.959
H7	N4	H8	118.959

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.853
2	O	-0.536
3	N	-0.772
4	N	-0.772
5	H	0.319
6	H	0.295
7	H	0.319
8	H	0.295

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	-4.240	4.240
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.995	0.005	0.000
y	0.005	-16.038	0.000
z	0.000	0.000	-23.322

Traceless
	x	y	z
x	-5.315	0.005	0.000
y	0.005	8.120	0.000
z	0.000	0.000	-2.805

Polar
3z²-r²	-5.610
x²-y²	-8.956
xy	0.005
xz	0.000
yz	0.000

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

	x	y	z
x	1.070	0.000	0.000
y	0.000	4.153	0.000
z	0.000	0.000	4.378

<r²> (average value of r²) Å²

<r²>	69.203
(<r²>)^1/2	8.319

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-224.013571
Energy at 298.15K	-224.019245
HF Energy	-224.013571
Nuclear repulsion energy	122.699437

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3547	24.53
2	A'	3560	3425	3.64
3	A'	1770	1703	313.84
4	A'	1687	1623	0.12
5	A'	1164	1120	0.90
6	A'	952	915	6.15
7	A'	798	767	114.22
8	A'	578	556	59.81
9	A'	488	469	3.15
10	A'	439	422	612.83
11	A"	3683	3543	34.59
12	A"	3549	3414	34.97
13	A"	1660	1597	167.25
14	A"	1419	1365	291.60
15	A"	1005	967	19.74
16	A"	557	536	13.34
17	A"	464	447	0.00
18	A"	89	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13774.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 13250.7 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/3-21G*

A	B	C
0.36303	0.34550	0.17702

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.000	1.386	0.000
N3	0.000	-0.608	1.160
N4	0.000	-0.608	-1.160
H5	0.000	-0.104	2.035
H6	-0.000	-1.619	1.177
H7	0.000	-0.104	-2.035
H8	-0.000	-1.619	-1.177

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2398	1.3831	1.3831	2.0503	2.1210	2.0503	2.1210
O2	1.2398		2.3065	2.3065	2.5219	3.2267	2.5219	3.2267
N3	1.3831	2.3065		2.3190	1.0104	1.0106	3.2341	2.5457
N4	1.3831	2.3065	2.3190		3.2341	2.5457	1.0104	1.0106
H5	2.0503	2.5219	1.0104	3.2341		1.7409	4.0700	3.5513
H6	2.1210	3.2267	1.0106	2.5457	1.7409		3.5513	2.3540
H7	2.0503	2.5219	3.2341	1.0104	4.0700	3.5513		1.7409
H8	2.1210	3.2267	2.5457	1.0106	3.5513	2.3540	1.7409

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.017	C1	N3	H6	124.029
C1	N4	H7	117.017	C1	N4	H8	124.029
O2	C1	N3	123.036	O2	C1	N4	123.036
N3	C1	N4	113.928	H5	N3	H6	118.954
H7	N4	H8	118.954

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.853
2	O	-0.536
3	N	-0.772
4	N	-0.772
5	H	0.319
6	H	0.295
7	H	0.319
8	H	0.295

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

	x	y	z	Total
	-0.002	-4.241	0.000	4.241
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.995	0.003	0.000
y	0.003	-23.322	0.000
z	0.000	0.000	-16.037

Traceless
	x	y	z
x	-5.315	0.003	0.000
y	0.003	-2.806	0.000
z	0.000	0.000	8.121

Polar
3z²-r²	16.243
x²-y²	-1.673
xy	0.003
xz	0.000
yz	0.000

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

	x	y	z
x	1.070	0.000	0.000
y	0.000	4.378	0.000
z	0.000	0.000	4.153

<r²> (average value of r²) Å²

<r²>	69.202
(<r²>)^1/2	8.319

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-224.013571
Energy at 298.15K	-224.019242
HF Energy	-224.013571
Nuclear repulsion energy	122.698960

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3687	3547	24.52
2	A₁	3560	3425	3.65
3	A₁	1771	1704	314.09
4	A₁	1687	1623	0.19
5	A₁	1164	1120	0.87
6	A₁	951	915	6.18
7	A₁	488	470	3.14
8	A₂	464	446	0.00
9	A₂	88	85	0.00
10	B₁	797	767	114.16
11	B₁	578	556	59.33
12	B₁	439	422	613.45
13	B₂	3683	3543	34.55
14	B₂	3549	3414	34.96
15	B₂	1660	1597	166.91
16	B₂	1418	1364	291.69
17	B₂	1005	967	19.87
18	B₂	557	536	13.32

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G*

A	B	C
0.36299	0.34552	0.17702

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.146
O2	0.000	1.386
N3	1.159	-0.608
N4	-1.159	-0.608
H5	2.035	-0.104
H6	1.177	-1.619
H7	-2.035	-0.104
H8	-1.177	-1.619

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2396	1.3833	1.3833	2.0505	2.1211	2.0505	2.1211
O2	1.2396		2.3066	2.3066	2.5222	3.2266	2.5222	3.2266
N3	1.3833	2.3066		2.3190	1.0104	1.0106	3.2341	2.5452
N4	1.3833	2.3066	2.3190		3.2341	2.5452	1.0104	1.0106
H5	2.0505	2.5222	1.0104	3.2341		1.7410	4.0703	3.5509
H6	2.1211	3.2266	1.0106	2.5452	1.7410		3.5509	2.3530
H7	2.0505	2.5222	3.2341	1.0104	4.0703	3.5509		1.7410
H8	2.1211	3.2266	2.5452	1.0106	3.5509	2.3530	1.7410

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.025	C1	N3	H6	124.015
C1	N4	H7	117.025	C1	N4	H8	124.015
O2	C1	N3	123.049	O2	C1	N4	123.049
N3	C1	N4	113.903	H5	N3	H6	118.960
H7	N4	H8	118.960

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.853
2	O	-0.536
3	N	-0.772
4	N	-0.772
5	H	0.319
6	H	0.295
7	H	0.319
8	H	0.295

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	-4.239	4.239
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.995	0.000	0.000
y	0.000	-16.039	0.000
z	0.000	0.000	-23.322

Traceless
	x	y	z
x	-5.314	0.000	0.000
y	0.000	8.119	0.000
z	0.000	0.000	-2.804

Polar
3z²-r²	-5.609
x²-y²	-8.956
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	1.070	0.000	0.000
y	0.000	4.153	0.000
z	0.000	0.000	4.378

<r²> (average value of r²) Å²

<r²>	69.204
(<r²>)^1/2	8.319

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: B3LYP/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)