CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	3	no	C2V	¹A₁

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at B2PLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-225.105796
Energy at 298.15K	-225.112004
HF Energy	-224.857892
Nuclear repulsion energy	123.724173

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 B2PLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3723	3556	34.55
2	A	3608	3445	3.13
3	A	1835	1752	332.90
4	A	1640	1566	0.12
5	A	1191	1137	3.14
6	A	956	913	5.88
7	A	609	582	85.77
8	A	472	450	1.91
9	A	393	375	63.91
10	B	3723	3555	27.47
11	B	3604	3441	46.72
12	B	1642	1568	168.04
13	B	1423	1359	183.71
14	B	1059	1011	22.35
15	B	793	757	82.68
16	B	585	559	158.16
17	B	548	523	125.24
18	B	451	431	85.46

Unscaled Zero Point Vibrational Energy (zpe) 14126.5 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 13490.8 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 B2PLYP/6-31G(2df,p)

A	B	C
0.37116	0.34710	0.18116

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

Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.150
O2	0.000	0.000	1.363
N3	0.000	1.157	-0.615
N4	0.000	-1.157	-0.615
H5	0.210	1.982	-0.078
H6	0.438	1.125	-1.521
H7	-0.210	-1.982	-0.078
H8	-0.438	-1.125	-1.521

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2134	1.3865	1.3865	2.0059	2.0610	2.0059	2.0610
O2	1.2134		2.2911	2.2911	2.4591	3.1263	2.4591	3.1263
N3	1.3865	2.2911		2.3137	1.0065	1.0069	3.1912	2.4940
N4	1.3865	2.2911	2.3137		3.1912	2.4940	1.0065	1.0069
H5	2.0059	2.4591	1.0065	3.1912		1.6938	3.9859	3.4864
H6	2.0610	3.1263	1.0069	2.4940	1.6938		3.4864	2.4142
H7	2.0059	2.4591	3.1912	1.0065	3.9859	3.4864		1.6938
H8	2.0610	3.1263	2.4940	1.0069	3.4864	2.4142	1.6938

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.943	C1	N3	H6	118.015
C1	N4	H7	112.943	C1	N4	H8	118.015
O2	C1	N3	123.449	O2	C1	N4	123.449
N3	C1	N4	113.103	H5	N3	H6	114.540
H7	N4	H8	114.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.422
2	O	-0.375
3	N	-0.563
4	N	-0.563
5	H	0.274
6	H	0.265
7	H	0.274
8	H	0.265

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	-3.420	3.420
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.182	3.327	0.000
y	3.327	-17.879	0.000
z	0.000	0.000	-24.523

Traceless
	x	y	z
x	-2.981	3.327	0.000
y	3.327	6.473	0.000
z	0.000	0.000	-3.492

Polar
3z²-r²	-6.984
x²-y²	-6.302
xy	3.327
xz	0.000
yz	0.000

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

	x	y	z
x	2.566	0.196	0.000
y	0.196	4.885	0.000
z	0.000	0.000	4.938

<r²> (average value of r²) Å²

<r²>	68.339
(<r²>)^1/2	8.267

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B2PLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-225.105796
Energy at 298.15K	-225.112004
HF Energy	-224.857892
Nuclear repulsion energy	123.724173

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 B2PLYP/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G(2df,p)

A	B	C
0.37116	0.34710	0.18116

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

Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is C₂

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B2PLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-225.102911
Energy at 298.15K
HF Energy	-224.855741
Nuclear repulsion energy	124.003328

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 B2PLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3808	3637	54.81
2	A₁	3672	3507	7.92
3	A₁	1819	1737	389.30
4	A₁	1636	1562	2.66
5	A₁	1151	1099	0.41
6	A₁	975	931	8.29
7	A₁	478	456	2.99
8	A₂	378	361	0.00
9	A₂	430i	410i	0.00
10	B₁	781	746	7.64
11	B₁	577	551	8.86
12	B₁	336i	321i	439.06
13	B₂	3806	3635	41.66
14	B₂	3663	3498	73.01
15	B₂	1628	1555	254.37
16	B₂	1434	1370	200.27
17	B₂	990	946	12.45
18	B₂	561	536	14.65

Unscaled Zero Point Vibrational Energy (zpe) 13296.7 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 12698.4 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 B2PLYP/6-31G(2df,p)

A	B	C
0.37524	0.34856	0.18070

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

Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.144
O2	0.000	1.362
N3	1.155	-0.598
N4	-1.155	-0.598
H5	2.019	-0.091
H6	1.178	-1.599
H7	-2.019	-0.091
H8	-1.178	-1.599

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2175	1.3731	1.3731	2.0322	2.1041	2.0322	2.1041
O2	1.2175		2.2751	2.2751	2.4868	3.1867	2.4868	3.1867
N3	1.3731	2.2751		2.3098	1.0018	1.0012	3.2138	2.5383
N4	1.3731	2.2751	2.3098		3.2138	2.5383	1.0018	1.0012
H5	2.0322	2.4868	1.0018	3.2138		1.7271	4.0370	3.5344
H6	2.1041	3.1867	1.0012	2.5383	1.7271		3.5344	2.3555
H7	2.0322	2.4868	3.2138	1.0018	4.0370	3.5344		1.7271
H8	2.1041	3.1867	2.5383	1.0012	3.5344	2.3555	1.7271

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.809	C1	N3	H6	124.049
C1	N4	H7	116.809	C1	N4	H8	124.049
O2	C1	N3	122.743	O2	C1	N4	122.743
N3	C1	N4	114.515	H5	N3	H6	119.142
H7	N4	H8	119.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.462
2	O	-0.401
3	N	-0.571
4	N	-0.571
5	H	0.278
6	H	0.262
7	H	0.278
8	H	0.262

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	-4.130	4.130
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.233	0.000	0.000
y	0.000	-16.329	0.000
z	0.000	0.000	-23.358

Traceless
	x	y	z
x	-5.389	0.000	0.000
y	0.000	7.966	0.000
z	0.000	0.000	-2.577

Polar
3z²-r²	-5.154
x²-y²	-8.904
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	2.387	0.000	0.000
y	0.000	4.920	0.000
z	0.000	0.000	4.957

<r²> (average value of r²) Å²

<r²>	68.218
(<r²>)^1/2	8.259

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

	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: B2PLYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)