CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2	¹A
1	2	no	CS	¹A^'
1	3	yes	C2V	¹A₁

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-224.943983
Energy at 298.15K	-224.949991
HF Energy	-224.943983
Nuclear repulsion energy	123.114877

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3817	3649	42.96
2	A	3678	3516	6.29
3	A	1779	1700	405.89
4	A	1691	1617	1.91
5	A	1172	1120	1.43
6	A	998	954	4.08
7	A	525	502	0.00
8	A	487	466	3.68
9	A	210	201	0.00
10	B	3814	3646	40.97
11	B	3670	3508	62.76
12	B	1679	1605	273.06
13	B	1502	1436	256.19
14	B	1037	991	7.81
15	B	790	755	178.51
16	B	588	562	195.98
17	B	565	540	14.81
18	B	517	494	524.39

Unscaled Zero Point Vibrational Energy (zpe) 14259.1 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 13630.2 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 PBE1PBE/6-31G

A	B	C
0.36854	0.34502	0.17820

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.131
O2	0.000	0.000	1.378
N3	0.000	1.161	-0.602
N4	0.000	-1.161	-0.602
H5	0.003	2.023	-0.088
H6	0.001	1.193	-1.605
H7	-0.003	-2.023	-0.088
H8	-0.001	-1.193	-1.605

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2473	1.3726	1.3726	2.0352	2.1064	2.0352	2.1064
O2	1.2473		2.2950	2.2950	2.4988	3.2129	2.4988	3.2129
N3	1.3726	2.2950		2.3216	1.0039	1.0039	3.2254	2.5590
N4	1.3726	2.2950	2.3216		3.2254	2.5590	1.0039	1.0039
H5	2.0352	2.4988	1.0039	3.2254		1.7292	4.0469	3.5564
H6	2.1064	3.2129	1.0039	2.5590	1.7292		3.5564	2.3865
H7	2.0352	2.4988	3.2254	1.0039	4.0469	3.5564		1.7292
H8	2.1064	3.2129	2.5590	1.0039	3.5564	2.3865	1.7292

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.981	C1	N3	H6	124.102
C1	N4	H7	116.981	C1	N4	H8	124.102
O2	C1	N3	122.250	O2	C1	N4	122.250
N3	C1	N4	115.500	H5	N3	H6	118.916
H7	N4	H8	118.916

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.705
2	O	-0.499
3	N	-0.804
4	N	-0.804
5	H	0.363
6	H	0.337
7	H	0.363
8	H	0.337

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	-4.702	4.702
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.795	0.035	0.000
y	0.035	-15.964	0.000
z	0.000	0.000	-24.125

Traceless
	x	y	z
x	-5.751	0.035	0.000
y	0.035	8.996	0.000
z	0.000	0.000	-3.245

Polar
3z²-r²	-6.491
x²-y²	-9.831
xy	0.035
xz	0.000
yz	0.000

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

	x	y	z
x	1.462	0.002	0.000
y	0.002	4.382	0.000
z	0.000	0.000	4.741

<r²> (average value of r²) Å²

<r²>	69.149
(<r²>)^1/2	8.316

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-224.943984
Energy at 298.15K	-224.949991
HF Energy	-224.943984
Nuclear repulsion energy	123.114566

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3817	3649	42.92
2	A'	3678	3516	6.37
3	A'	1779	1700	405.98
4	A'	1691	1617	1.89
5	A'	1172	1120	1.43
6	A'	998	954	4.08
7	A'	790	755	178.34
8	A'	587	562	194.01
9	A'	517	494	526.60
10	A'	487	466	3.67
11	A"	3814	3646	41.15
12	A"	3670	3508	62.55
13	A"	1679	1605	273.03
14	A"	1502	1436	256.15
15	A"	1037	991	7.83
16	A"	565	540	14.76
17	A"	525	502	0.00
18	A"	210	201	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14259.0 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 13630.1 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 PBE1PBE/6-31G

A	B	C
0.36847	0.34507	0.17820

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
O2	0.000	1.378	0.000
N3	0.000	-0.602	1.161
N4	0.000	-0.602	-1.161
H5	-0.000	-0.088	2.023
H6	-0.000	-1.605	1.193
H7	-0.000	-0.088	-2.023
H8	-0.000	-1.605	-1.193

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2474	1.3726	1.3726	2.0352	2.1063	2.0352	2.1063
O2	1.2474		2.2951	2.2951	2.4989	3.2130	2.4989	3.2130
N3	1.3726	2.2951		2.3214	1.0039	1.0039	3.2252	2.5586
N4	1.3726	2.2951	2.3214		3.2252	2.5586	1.0039	1.0039
H5	2.0352	2.4989	1.0039	3.2252		1.7293	4.0467	3.5560
H6	2.1063	3.2130	1.0039	2.5586	1.7293		3.5560	2.3859
H7	2.0352	2.4989	3.2252	1.0039	4.0467	3.5560		1.7293
H8	2.1063	3.2130	2.5586	1.0039	3.5560	2.3859	1.7293

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.977	C1	N3	H6	124.097
C1	N4	H7	116.977	C1	N4	H8	124.097
O2	C1	N3	122.258	O2	C1	N4	122.258
N3	C1	N4	115.484	H5	N3	H6	118.926
H7	N4	H8	118.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.705
2	O	-0.499
3	N	-0.804
4	N	-0.804
5	H	0.363
6	H	0.337
7	H	0.363
8	H	0.337

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

	x	y	z	Total
	-0.001	-4.702	0.000	4.702
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.795	0.001	0.000
y	0.001	-24.125	0.000
z	0.000	0.000	-15.966

Traceless
	x	y	z
x	-5.750	0.001	0.000
y	0.001	-3.244	0.000
z	0.000	0.000	8.994

Polar
3z²-r²	17.987
x²-y²	-1.671
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	1.462	0.000	0.000
y	0.000	4.741	0.000
z	0.000	0.000	4.382

<r²> (average value of r²) Å²

<r²>	69.149
(<r²>)^1/2	8.316

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-224.943983
Energy at 298.15K	-224.949991
HF Energy	-224.943983
Nuclear repulsion energy	123.112542

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3818	3649	42.82
2	A₁	3678	3516	6.41
3	A₁	1779	1700	406.15
4	A₁	1691	1617	1.82
5	A₁	1172	1120	1.43
6	A₁	998	954	4.09
7	A₁	487	466	3.67
8	A₂	524	501	0.00
9	A₂	210	201	0.00
10	B₁	789	755	178.06
11	B₁	587	561	193.44
12	B₁	517	495	527.47
13	B₂	3815	3646	41.35
14	B₂	3670	3508	62.42
15	B₂	1679	1605	272.76
16	B₂	1501	1435	256.31
17	B₂	1037	991	7.85
18	B₂	565	540	14.75

Unscaled Zero Point Vibrational Energy (zpe) 14258.6 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 13629.8 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 PBE1PBE/6-31G

A	B	C
0.36847	0.34505	0.17819

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.131
O2	0.000	1.378
N3	1.161	-0.602
N4	-1.161	-0.602
H5	2.024	-0.088
H6	1.193	-1.605
H7	-2.024	-0.088
H8	-1.193	-1.605

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2473	1.3726	1.3726	2.0354	2.1063	2.0354	2.1063
O2	1.2473		2.2951	2.2951	2.4992	3.2129	2.4992	3.2129
N3	1.3726	2.2951		2.3215	1.0039	1.0039	3.2254	2.5585
N4	1.3726	2.2951	2.3215		3.2254	2.5585	1.0039	1.0039
H5	2.0354	2.4992	1.0039	3.2254		1.7293	4.0470	3.5559
H6	2.1063	3.2129	1.0039	2.5585	1.7293		3.5559	2.3855
H7	2.0354	2.4992	3.2254	1.0039	4.0470	3.5559		1.7293
H8	2.1063	3.2129	2.5585	1.0039	3.5559	2.3855	1.7293

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.992	C1	N3	H6	124.084
C1	N4	H7	116.992	C1	N4	H8	124.084
O2	C1	N3	122.259	O2	C1	N4	122.259
N3	C1	N4	115.482	H5	N3	H6	118.924
H7	N4	H8	118.924

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.705
2	O	-0.499
3	N	-0.804
4	N	-0.804
5	H	0.363
6	H	0.337
7	H	0.363
8	H	0.337

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	-4.702	4.702
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.795	0.000	0.000
y	0.000	-15.966	0.000
z	0.000	0.000	-24.125

Traceless
	x	y	z
x	-5.750	0.000	0.000
y	0.000	8.994	0.000
z	0.000	0.000	-3.244

Polar
3z²-r²	-6.489
x²-y²	-9.830
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	1.462	0.000	0.000
y	0.000	4.382	0.000
z	0.000	0.000	4.741

<r²> (average value of r²) Å²

<r²>	69.151
(<r²>)^1/2	8.316

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBE1PBE/6-31G

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: PBE1PBE/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)