	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/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 B3LYP/6-31G

	hartrees
Energy at 0K	-225.194324
Energy at 298.15K	-225.200228
HF Energy	-225.194324
Nuclear repulsion energy	122.632642

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3628	30.06
2	A	3635	3497	4.55
3	A	1747	1681	370.14
4	A	1679	1615	13.18
5	A	1160	1116	2.20
6	A	976	939	4.78
7	A	500	481	0.00
8	A	484	466	3.55
9	A	185	178	0.00
10	B	3768	3625	37.99
11	B	3626	3488	48.96
12	B	1667	1604	229.10
13	B	1469	1413	278.13
14	B	1025	986	12.20
15	B	772	743	145.41
16	B	577	555	124.97
17	B	560	539	14.28
18	B	490	472	580.57

Unscaled Zero Point Vibrational Energy (zpe) 14045.7 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 13512.0 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/6-31G

A	B	C
0.36553	0.34205	0.17670

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.133
O2	0.000	0.000	1.384
N3	0.000	1.166	-0.604
N4	0.000	-1.166	-0.604
H5	-0.000	2.031	-0.092
H6	-0.000	1.197	-1.610
H7	0.000	-2.031	-0.092
H8	0.000	-1.197	-1.610

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2508	1.3796	1.3796	2.0438	2.1144	2.0438	2.1144
O2	1.2508		2.3048	2.3048	2.5108	3.2241	2.5108	3.2241
N3	1.3796	2.3048		2.3321	1.0057	1.0061	3.2382	2.5682
N4	1.3796	2.3048	2.3321		3.2382	2.5682	1.0057	1.0061
H5	2.0438	2.5108	1.0057	3.2382		1.7322	4.0627	3.5675
H6	2.1144	3.2241	1.0061	2.5682	1.7322		3.5675	2.3941
H7	2.0438	2.5108	3.2382	1.0057	4.0627	3.5675		1.7322
H8	2.1144	3.2241	2.5682	1.0061	3.5675	2.3941	1.7322

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.062	C1	N3	H6	124.071
C1	N4	H7	117.062	C1	N4	H8	124.071
O2	C1	N3	122.304	O2	C1	N4	122.304
N3	C1	N4	115.391	H5	N3	H6	118.868
H7	N4	H8	118.868

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.663
2	O	-0.480
3	N	-0.739
4	N	-0.739
5	H	0.337
6	H	0.311
7	H	0.337
8	H	0.311

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	-4.630	4.630
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.687	-0.002	0.000
y	-0.002	-16.113	0.000
z	0.000	0.000	-24.223

Traceless
	x	y	z
x	-5.519	-0.002	0.000
y	-0.002	8.842	0.000
z	0.000	0.000	-3.323

Polar
3z²-r²	-6.646
x²-y²	-9.573
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	1.446	-0.000	0.000
y	-0.000	4.495	0.000
z	0.000	0.000	4.829

<r²> (average value of r²) Å²

<r²>	69.637
(<r²>)^1/2	8.345

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-225.194324
Energy at 298.15K	-225.200230
HF Energy	-225.194324
Nuclear repulsion energy	122.632322

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3771	3628	30.04
2	A'	3635	3497	4.57
3	A'	1747	1680	369.28
4	A'	1679	1615	13.87
5	A'	1160	1116	2.23
6	A'	976	939	4.75
7	A'	772	743	145.47
8	A'	577	555	124.98
9	A'	491	472	580.40
10	A'	484	466	3.55
11	A"	3768	3625	38.08
12	A"	3625	3488	48.90
13	A"	1668	1604	229.44
14	A"	1469	1413	277.84
15	A"	1025	986	12.16
16	A"	560	539	14.27
17	A"	500	481	0.00
18	A"	186	179	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14046.4 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 13512.7 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/6-31G

A	B	C
0.36550	0.34208	0.17670

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.133	0.000
O2	0.000	1.384	0.000
N3	0.000	-0.604	1.166
N4	0.000	-0.604	-1.166
H5	-0.001	-0.092	2.031
H6	-0.000	-1.610	1.197
H7	-0.001	-0.092	-2.031
H8	-0.000	-1.610	-1.197

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2510	1.3795	1.3795	2.0437	2.1143	2.0437	2.1143
O2	1.2510		2.3048	2.3048	2.5107	3.2242	2.5107	3.2242
N3	1.3795	2.3048		2.3319	1.0057	1.0061	3.2381	2.5681
N4	1.3795	2.3048	2.3319		3.2381	2.5681	1.0057	1.0061
H5	2.0437	2.5107	1.0057	3.2381		1.7322	4.0625	3.5675
H6	2.1143	3.2242	1.0061	2.5681	1.7322		3.5675	2.3941
H7	2.0437	2.5107	3.2381	1.0057	4.0625	3.5675		1.7322
H8	2.1143	3.2242	2.5681	1.0061	3.5675	2.3941	1.7322

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.060	C1	N3	H6	124.074
C1	N4	H7	117.060	C1	N4	H8	124.074
O2	C1	N3	122.303	O2	C1	N4	122.303
N3	C1	N4	115.394	H5	N3	H6	118.865
H7	N4	H8	118.865

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.663
2	O	-0.480
3	N	-0.739
4	N	-0.739
5	H	0.337
6	H	0.311
7	H	0.337
8	H	0.311

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

	x	y	z	Total
	-0.004	-4.632	0.000	4.632
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.687	0.001	0.000
y	0.001	-24.224	0.000
z	0.000	0.000	-16.113

Traceless
	x	y	z
x	-5.519	0.001	0.000
y	0.001	-3.324	0.000
z	0.000	0.000	8.843

Polar
3z²-r²	17.685
x²-y²	-1.463
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	1.446	-0.000	0.000
y	-0.000	4.829	0.000
z	0.000	0.000	4.495

<r²> (average value of r²) Å²

<r²>	69.636
(<r²>)^1/2	8.345

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-225.194324
Energy at 298.15K	-225.200227
HF Energy	-225.194324
Nuclear repulsion energy	122.628488

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3771	3628	30.02
2	A₁	3635	3497	4.54
3	A₁	1747	1681	370.43
4	A₁	1679	1615	12.92
5	A₁	1160	1116	2.19
6	A₁	976	939	4.79
7	A₁	484	466	3.55
8	A₂	499	480	0.00
9	A₂	185	178	0.00
10	B₁	772	743	145.14
11	B₁	577	555	124.28
12	B₁	490	472	581.60
13	B₂	3768	3625	38.13
14	B₂	3626	3488	48.95
15	B₂	1667	1604	228.83
16	B₂	1468	1412	278.24
17	B₂	1025	986	12.24
18	B₂	560	539	14.27

Unscaled Zero Point Vibrational Energy (zpe) 14045.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 13511.3 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 B3LYP/6-31G

A	B	C
0.36556	0.34197	0.17668

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.133
O2	0.000	1.384
N3	1.166	-0.604
N4	-1.166	-0.604
H5	2.032	-0.092
H6	1.197	-1.610
H7	-2.032	-0.092
H8	-1.197	-1.610

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2508	1.3797	1.3797	2.0440	2.1142	2.0440	2.1142
O2	1.2508		2.3048	2.3048	2.5110	3.2240	2.5110	3.2240
N3	1.3797	2.3048		2.3324	1.0057	1.0061	3.2386	2.5682
N4	1.3797	2.3048	2.3324		3.2386	2.5682	1.0057	1.0061
H5	2.0440	2.5110	1.0057	3.2386		1.7322	4.0633	3.5675
H6	2.1142	3.2240	1.0061	2.5682	1.7322		3.5675	2.3938
H7	2.0440	2.5110	3.2386	1.0057	4.0633	3.5675		1.7322
H8	2.1142	3.2240	2.5682	1.0061	3.5675	2.3938	1.7322

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.081	C1	N3	H6	124.049
C1	N4	H7	117.081	C1	N4	H8	124.049
O2	C1	N3	122.299	O2	C1	N4	122.299
N3	C1	N4	115.403	H5	N3	H6	118.871
H7	N4	H8	118.871

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.663
2	O	-0.480
3	N	-0.739
4	N	-0.739
5	H	0.337
6	H	0.311
7	H	0.337
8	H	0.311

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	-4.630	4.630
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.687	0.000	0.000
y	0.000	-16.112	0.000
z	0.000	0.000	-24.224

Traceless
	x	y	z
x	-5.519	0.000	0.000
y	0.000	8.843	0.000
z	0.000	0.000	-3.324

Polar
3z²-r²	-6.649
x²-y²	-9.575
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	1.445	0.000	0.000
y	0.000	4.496	0.000
z	0.000	0.000	4.829

<r²> (average value of r²) Å²

<r²>	69.642
(<r²>)^1/2	8.345

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: B3LYP/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)