CCCBDB calculation results Page

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 B3PW91/STO-3G

	hartrees
Energy at 0K	-222.179569
Energy at 298.15K	-222.185309
HF Energy	-222.179569
Nuclear repulsion energy	118.809960

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 B3PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3801	3364	0.05
2	A	3596	3182	0.96
3	A	1933	1710	93.04
4	A	1780	1575	1.04
5	A	1267	1122	0.41
6	A	943	835	3.18
7	A	725	641	123.72
8	A	437	387	1.33
9	A	369	327	73.87
10	B	3798	3361	0.10
11	B	3600	3186	5.04
12	B	1781	1576	30.55
13	B	1412	1250	126.77
14	B	1138	1007	21.05
15	B	735	650	254.61
16	B	574	508	158.29
17	B	509	450	13.74
18	B	344	304	0.36

Unscaled Zero Point Vibrational Energy (zpe) 14369.2 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 12716.7 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 B3PW91/STO-3G

A	B	C
0.33452	0.32453	0.16772

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.177
O2	0.000	0.000	1.425
N3	0.000	1.202	-0.662
N4	0.000	-1.202	-0.662
H5	0.380	2.005	-0.103
H6	0.626	1.066	-1.494
H7	-0.380	-2.005	-0.103
H8	-0.626	-1.066	-1.494

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2484	1.4656	1.4656	2.0599	2.0783	2.0599	2.0783
O2	1.2484		2.4083	2.4083	2.5495	3.1702	2.5495	3.1702
N3	1.4656	2.4083		2.4042	1.0495	1.0502	3.2776	2.4957
N4	1.4656	2.4083	2.4042		3.2776	2.4957	1.0495	1.0502
H5	2.0599	2.5495	1.0495	3.2776		1.6963	4.0816	3.5183
H6	2.0783	3.1702	1.0502	2.4957	1.6963		3.5183	2.4721
H7	2.0599	2.5495	3.2776	1.0495	4.0816	3.5183		1.6963
H8	2.0783	3.1702	2.4957	1.0502	3.5183	2.4721	1.6963

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	108.845	C1	N3	H6	110.310
C1	N4	H7	108.845	C1	N4	H8	110.310
O2	C1	N3	124.894	O2	C1	N4	124.894
N3	C1	N4	110.211	H5	N3	H6	107.781
H7	N4	H8	107.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.255
2	O	-0.232
3	N	-0.386
4	N	-0.386
5	H	0.188
6	H	0.186
7	H	0.188
8	H	0.186

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	-1.853	1.853
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.144	4.362	0.000
y	4.362	-18.494	0.000
z	0.000	0.000	-22.995

Traceless
	x	y	z
x	-0.400	4.362	0.000
y	4.362	3.576	0.000
z	0.000	0.000	-3.176

Polar
3z²-r²	-6.352
x²-y²	-2.651
xy	4.362
xz	0.000
yz	0.000

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

	x	y	z
x	0.844	0.338	0.000
y	0.338	3.130	0.000
z	0.000	0.000	3.300

<r²> (average value of r²) Å²

<r²>	71.708
(<r²>)^1/2	8.468

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-222.176347
Energy at 298.15K	-222.181891
HF Energy	-222.176347
Nuclear repulsion energy	118.764134

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 B3PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3810	3371	0.12
2	A'	3607	3192	1.80
3	A'	1920	1700	93.52
4	A'	1796	1589	14.90
5	A'	1266	1120	2.19
6	A'	947	838	22.49
7	A'	714	632	162.45
8	A'	596	527	72.28
9	A'	465	411	8.69
10	A'	379	335	67.43
11	A"	3806	3368	0.69
12	A"	3599	3185	6.07
13	A"	1767	1564	17.00
14	A"	1409	1247	119.76
15	A"	1112	984	18.86
16	A"	599	530	264.51
17	A"	498	441	21.18
18	A"	215	190	0.22

Unscaled Zero Point Vibrational Energy (zpe) 14251.9 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 12612.9 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 B3PW91/STO-3G

A	B	C
0.33851	0.32070	0.16730

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.170	0.000
O2	0.070	1.418	0.000
N3	0.070	-0.654	1.208
N4	0.070	-0.654	-1.208
H5	-0.253	-0.089	2.029
H6	-0.532	-1.511	1.141
H7	-0.253	-0.089	-2.029
H8	-0.532	-1.511	-1.141

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2498	1.4633	1.4633	2.0616	2.1008	2.0616	2.1008
O2	1.2498		2.3980	2.3980	2.5477	3.2002	2.5477	3.2002
N3	1.4633	2.3980		2.4150	1.0486	1.0492	3.3017	2.5718
N4	1.4633	2.3980	2.4150		3.3017	2.5718	1.0486	1.0492
H5	2.0616	2.5477	1.0486	3.3017		1.6998	4.0587	3.4864
H6	2.1008	3.2002	1.0492	2.5718	1.6998		3.4864	2.2829
H7	2.0616	2.5477	3.3017	1.0486	4.0587	3.4864		1.6998
H8	2.1008	3.2002	2.5718	1.0492	3.4864	2.2829	1.6998

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	109.204	C1	N3	H6	112.423
C1	N4	H7	109.204	C1	N4	H8	112.423
O2	C1	N3	124.037	O2	C1	N4	124.037
N3	C1	N4	111.219	H5	N3	H6	108.239
H7	N4	H8	108.239

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.254
2	O	-0.235
3	N	-0.376
4	N	-0.376
5	H	0.190
6	H	0.177
7	H	0.190
8	H	0.177

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

	x	y	z	Total
	-2.848	-1.923	0.000	3.436
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.802	2.705	0.000
y	2.705	-22.875	0.000
z	0.000	0.000	-17.726

Traceless
	x	y	z
x	-1.502	2.705	0.000
y	2.705	-3.111	0.000
z	0.000	0.000	4.613

Polar
3z²-r²	9.226
x²-y²	1.073
xy	2.705
xz	0.000
yz	0.000

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

	x	y	z
x	0.758	0.368	0.000
y	0.368	3.322	0.000
z	0.000	0.000	3.239

<r²> (average value of r²) Å²

<r²>	71.871
(<r²>)^1/2	8.478

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-222.169708
Energy at 298.15K
HF Energy	-222.169708
Nuclear repulsion energy	119.762985

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 B3PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3973	3516	7.56
2	A₁	3751	3320	9.40
3	A₁	1925	1704	154.10
4	A₁	1721	1523	3.31
5	A₁	1143	1012	2.46
6	A₁	967	856	2.88
7	A₁	452	400	3.15
8	A₂	358	317	0.00
9	A₂	541i	479i	0.00
10	B₁	670	593	7.04
11	B₁	498	441	9.85
12	B₁	471i	417i	569.79
13	B₂	3970	3514	11.72
14	B₂	3742	3312	42.34
15	B₂	1705	1509	84.67
16	B₂	1419	1256	234.60
17	B₂	994	880	4.87
18	B₂	512	453	5.20

Unscaled Zero Point Vibrational Energy (zpe) 13394.4 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 11854.1 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 B3PW91/STO-3G

A	B	C
0.34112	0.33223	0.16831

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.174
O2	0.000	1.427
N3	1.181	-0.630
N4	-1.181	-0.630
H5	2.100	-0.161
H6	1.171	-1.662
H7	-2.100	-0.161
H8	-1.171	-1.662

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2522	1.4289	1.4289	2.1267	2.1781	2.1267	2.1781
O2	1.2522		2.3713	2.3713	2.6325	3.3032	2.6325	3.3032
N3	1.4289	2.3713		2.3627	1.0315	1.0324	3.3148	2.5693
N4	1.4289	2.3713	2.3627		3.3148	2.5693	1.0315	1.0324
H5	2.1267	2.6325	1.0315	3.3148		1.7653	4.2003	3.5996
H6	2.1781	3.3032	1.0324	2.5693	1.7653		3.5996	2.3429
H7	2.1267	2.6325	3.3148	1.0315	4.2003	3.5996		1.7653
H8	2.1781	3.3032	2.5693	1.0324	3.5996	2.3429	1.7653

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.728	C1	N3	H6	123.685
C1	N4	H7	118.728	C1	N4	H8	123.685
O2	C1	N3	124.235	O2	C1	N4	124.235
N3	C1	N4	111.530	H5	N3	H6	117.587
H7	N4	H8	117.587

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.281
2	O	-0.262
3	N	-0.407
4	N	-0.407
5	H	0.205
6	H	0.192
7	H	0.205
8	H	0.192

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	-3.136	3.136
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.750	0.000	0.000
y	0.000	-15.437	0.000
z	0.000	0.000	-20.958

Traceless
	x	y	z
x	-4.553	0.000	0.000
y	0.000	6.417	0.000
z	0.000	0.000	-1.864

Polar
3z²-r²	-3.728
x²-y²	-7.313
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	0.418	0.000	0.000
y	0.000	3.183	0.000
z	0.000	0.000	3.385

<r²> (average value of r²) Å²

<r²>	71.005
(<r²>)^1/2	8.426

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B3PW91/STO-3G

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: B3PW91/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)