	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: BLYP/6-31G

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 BLYP/6-31G

	hartrees
Energy at 0K	-225.136187
Energy at 298.15K	-225.141813
HF Energy	-225.136187
Nuclear repulsion energy	121.442277

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3660	3632	13.33
2	A	3520	3493	0.82
3	A	1684	1671	285.36
4	A	1624	1612	32.43
5	A	1119	1111	1.70
6	A	933	926	4.36
7	A	468	464	3.80
8	A	450	446	0.00
9	A	118	118	0.00
10	B	3656	3629	36.99
11	B	3508	3481	24.39
12	B	1616	1604	189.99
13	B	1406	1395	267.01
14	B	981	973	17.47
15	B	730	724	82.94
16	B	560	556	67.14
17	B	538	534	12.63
18	B	435	432	617.96

Unscaled Zero Point Vibrational Energy (zpe) 13502.1 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 13399.5 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 BLYP/6-31G

A	B	C
0.35777	0.33583	0.17322

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.135
O2	0.000	0.000	1.397
N3	0.000	1.180	-0.613
N4	0.000	-1.180	-0.613
H5	0.022	2.052	-0.095
H6	0.184	1.208	-1.611
H7	-0.022	-2.052	-0.095
H8	-0.184	-1.208	-1.611

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2617	1.3967	1.3967	2.0646	2.1308	2.0646	2.1308
O2	1.2617		2.3302	2.3302	2.5368	3.2461	2.5368	3.2461
N3	1.3967	2.3302		2.3591	1.0144	1.0152	3.2725	2.5939
N4	1.3967	2.3302	2.3591		3.2725	2.5939	1.0144	1.0152
H5	2.0646	2.5368	1.0144	3.2725		1.7424	4.1035	3.6003
H6	2.1308	3.2461	1.0152	2.5939	1.7424		3.6003	2.4431
H7	2.0646	2.5368	3.2725	1.0144	4.1035	3.6003		1.7424
H8	2.1308	3.2461	2.5939	1.0152	3.6003	2.4431	1.7424

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.919	C1	N3	H6	123.343
C1	N4	H7	116.919	C1	N4	H8	123.343
O2	C1	N3	122.377	O2	C1	N4	122.377
N3	C1	N4	115.247	H5	N3	H6	118.298
H7	N4	H8	118.298

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.588
2	O	-0.441
3	N	-0.672
4	N	-0.672
5	H	0.313
6	H	0.286
7	H	0.313
8	H	0.286

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	-4.456	4.456
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.700	0.003	0.000
y	0.003	-16.179	0.000
z	0.000	0.000	-24.093

Traceless
	x	y	z
x	-5.564	0.003	0.000
y	0.003	8.718	0.000
z	0.000	0.000	-3.154

Polar
3z²-r²	-6.308
x²-y²	-9.521
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	1.467	0.000	0.000
y	0.000	4.881	0.000
z	0.000	0.000	5.111

<r²> (average value of r²) Å²

<r²>	70.737
(<r²>)^1/2	8.411

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-225.136187
Energy at 298.15K	-225.141812
HF Energy	-225.136187
Nuclear repulsion energy	121.441665

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3660	3632	13.33
2	A'	3520	3493	0.82
3	A'	1684	1671	284.89
4	A'	1624	1611	32.81
5	A'	1119	1111	1.71
6	A'	933	926	4.36
7	A'	730	724	82.91
8	A'	560	556	67.43
9	A'	468	464	3.80
10	A'	435	432	617.67
11	A"	3657	3629	36.99
12	A"	3508	3481	24.40
13	A"	1616	1604	190.06
14	A"	1406	1395	266.98
15	A"	981	973	17.44
16	A"	538	534	12.64
17	A"	450	446	0.00
18	A"	118	117	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13502.0 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 13399.4 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 BLYP/6-31G

A	B	C
0.35778	0.33581	0.17322

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.135	0.000
O2	0.000	1.398	0.000
N3	-0.000	-0.611	1.177
N4	-0.000	-0.611	-1.177
H5	0.000	-0.094	2.049
H6	0.000	-1.626	1.210
H7	0.000	-0.094	-2.049
H8	0.000	-1.626	-1.210

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2631	1.3937	1.3937	2.0614	2.1368	2.0614	2.1368
O2	1.2631		2.3290	2.3290	2.5348	3.2573	2.5348	3.2573
N3	1.3937	2.3290		2.3537	1.0135	1.0149	3.2666	2.5937
N4	1.3937	2.3290	2.3537		3.2666	2.5937	1.0135	1.0149
H5	2.0614	2.5348	1.0135	3.2666		1.7457	4.0972	3.6007
H6	2.1368	3.2573	1.0149	2.5937	1.7457		3.6007	2.4206
H7	2.0614	2.5348	3.2666	1.0135	4.0972	3.6007		1.7457
H8	2.1368	3.2573	2.5937	1.0149	3.6007	2.4206	1.7457

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.942	C1	N3	H6	124.280
C1	N4	H7	116.942	C1	N4	H8	124.280
O2	C1	N3	122.392	O2	C1	N4	122.392
N3	C1	N4	115.216	H5	N3	H6	118.778
H7	N4	H8	118.778

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.588
2	O	-0.441
3	N	-0.672
4	N	-0.672
5	H	0.313
6	H	0.286
7	H	0.313
8	H	0.286

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

	x	y	z	Total
	0.002	-4.457	0.000	4.457
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.700	-0.002	0.000
y	-0.002	-24.094	0.000
z	0.000	0.000	-16.177

Traceless
	x	y	z
x	-5.564	-0.002	0.000
y	-0.002	-3.155	0.000
z	0.000	0.000	8.719

Polar
3z²-r²	17.438
x²-y²	-1.606
xy	-0.002
xz	0.000
yz	0.000

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

	x	y	z
x	1.467	0.000	0.000
y	0.000	5.111	0.000
z	0.000	0.000	4.882

<r²> (average value of r²) Å²

<r²>	70.738
(<r²>)^1/2	8.411

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-225.136187
Energy at 298.15K	-225.141812
HF Energy	-225.136187
Nuclear repulsion energy	121.437278

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3660	3632	13.31
2	A₁	3520	3493	0.82
3	A₁	1684	1671	285.72
4	A₁	1624	1612	32.14
5	A₁	1119	1111	1.70
6	A₁	933	926	4.38
7	A₁	468	464	3.80
8	A₂	449	446	0.00
9	A₂	118	117	0.00
10	B₁	730	724	82.75
11	B₁	560	556	66.48
12	B₁	435	431	618.87
13	B₂	3657	3629	37.10
14	B₂	3508	3481	24.38
15	B₂	1616	1604	189.72
16	B₂	1405	1395	267.05
17	B₂	981	973	17.53
18	B₂	538	534	12.62

Unscaled Zero Point Vibrational Energy (zpe) 13501.3 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 13398.7 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 BLYP/6-31G

A	B	C
0.35776	0.33577	0.17321

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.135
O2	0.000	1.398
N3	1.177	-0.611
N4	-1.177	-0.611
H5	2.049	-0.095
H6	1.210	-1.626
H7	-2.049	-0.095
H8	-1.210	-1.626

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2630	1.3939	1.3939	2.0618	2.1366	2.0618	2.1366
O2	1.2630		2.3291	2.3291	2.5353	3.2572	2.5353	3.2572
N3	1.3939	2.3291		2.3539	1.0135	1.0149	3.2669	2.5933
N4	1.3939	2.3291	2.3539		3.2669	2.5933	1.0135	1.0149
H5	2.0618	2.5353	1.0135	3.2669		1.7458	4.0978	3.6004
H6	2.1366	3.2572	1.0149	2.5933	1.7458		3.6004	2.4196
H7	2.0618	2.5353	3.2669	1.0135	4.0978	3.6004		1.7458
H8	2.1366	3.2572	2.5933	1.0149	3.6004	2.4196	1.7458

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.961	C1	N3	H6	124.250
C1	N4	H7	116.961	C1	N4	H8	124.250
O2	C1	N3	122.395	O2	C1	N4	122.395
N3	C1	N4	115.210	H5	N3	H6	118.789
H7	N4	H8	118.789

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.588
2	O	-0.441
3	N	-0.672
4	N	-0.672
5	H	0.313
6	H	0.286
7	H	0.313
8	H	0.286

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	-4.456	4.456
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.700	0.000	0.000
y	0.000	-16.178	0.000
z	0.000	0.000	-24.094

Traceless
	x	y	z
x	-5.564	0.000	0.000
y	0.000	8.719	0.000
z	0.000	0.000	-3.155

Polar
3z²-r²	-6.310
x²-y²	-9.522
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	1.467	0.000	0.000
y	0.000	4.882	0.000
z	0.000	0.000	5.111

<r²> (average value of r²) Å²

<r²>	70.743
(<r²>)^1/2	8.411

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: BLYP/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)