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 B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-225.201963
Energy at 298.15K	-225.208136
HF Energy	-225.201963
Nuclear repulsion energy	123.873251

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3720	3577	33.33
2	A	3603	3464	2.58
3	A	1844	1773	353.32
4	A	1626	1563	0.73
5	A	1180	1135	2.55
6	A	961	924	6.17
7	A	583	561	73.52
8	A	469	451	2.16
9	A	389	374	62.53
10	B	3720	3576	28.30
11	B	3599	3460	43.06
12	B	1628	1565	186.76
13	B	1423	1368	179.62
14	B	1048	1007	19.32
15	B	791	761	68.22
16	B	580	558	111.54
17	B	541	520	150.98
18	B	448	430	116.92

Unscaled Zero Point Vibrational Energy (zpe) 14075.8 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 13532.5 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 B3PW91/6-31G(2df,p)

A	B	C
0.37324	0.34731	0.18157

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.358
N3	-0.134	1.151	-0.612
N4	0.134	-1.151	-0.612
H5	0.000	1.989	-0.069
H6	0.315	1.169	-1.515
H7	0.000	-1.989	-0.069
H8	-0.315	-1.169	-1.515

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2126	1.3847	1.3847	2.0005	2.0550	2.0005	2.0550
O2	1.2126		2.2861	2.2861	2.4478	3.1178	2.4478	3.1178
N3	1.3847	2.2861		2.3177	1.0078	1.0080	3.1896	2.4961
N4	1.3847	2.2861	2.3177		3.1896	2.4961	1.0078	1.0080
H5	2.0005	2.4478	1.0078	3.1896		1.6922	3.9780	3.4877
H6	2.0550	3.1178	1.0080	2.4961	1.6922		3.4877	2.4212
H7	2.0005	2.4478	3.1896	1.0078	3.9780	3.4877		1.6922
H8	2.0550	3.1178	2.4961	1.0080	3.4877	2.4212	1.6922

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.522	C1	N3	H6	117.515
C1	N4	H7	112.522	C1	N4	H8	117.515
O2	C1	N3	123.186	O2	C1	N4	123.186
N3	C1	N4	113.628	H5	N3	H6	114.169
H7	N4	H8	114.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.460
2	O	-0.390
3	N	-0.591
4	N	-0.591
5	H	0.283
6	H	0.272
7	H	0.283
8	H	0.272

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	-3.523	3.523
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.731	2.389	0.000
y	2.389	-16.800	0.000
z	0.000	0.000	-24.229

Traceless
	x	y	z
x	-4.216	2.389	0.000
y	2.389	7.680	0.000
z	0.000	0.000	-3.463

Polar
3z²-r²	-6.927
x²-y²	-7.931
xy	2.389
xz	0.000
yz	0.000

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

	x	y	z
x	2.568	-0.083	0.000
y	-0.083	4.944	0.000
z	0.000	0.000	4.930

<r²> (average value of r²) Å²

<r²>	68.069
(<r²>)^1/2	8.250

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-225.200346
Energy at 298.15K	-225.206063
HF Energy	-225.200346
Nuclear repulsion energy	123.931910

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3606	35.80
2	A'	3628	3488	8.36
3	A'	1834	1763	369.57
4	A'	1634	1571	14.13
5	A'	1175	1129	2.63
6	A'	968	931	8.11
7	A'	781	751	26.64
8	A'	549	527	31.90
9	A'	477	459	23.11
10	A'	403	387	325.30
11	A"	3748	3603	33.75
12	A"	3618	3479	42.53
13	A"	1619	1557	209.13
14	A"	1427	1372	177.52
15	A"	1013	974	16.61
16	A"	569	547	26.09
17	A"	418	402	63.92
18	A"	166	160	44.35

Unscaled Zero Point Vibrational Energy (zpe) 13888.0 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 13352.0 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 B3PW91/6-31G(2df,p)

A	B	C
0.37628	0.34604	0.18117

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.142	0.000
O2	0.038	1.356	0.000
N3	0.038	-0.603	1.161
N4	0.038	-0.603	-1.161
H5	-0.162	-0.070	1.991
H6	-0.278	-1.558	1.166
H7	-0.162	-0.070	-1.991
H8	-0.278	-1.558	-1.166

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2144	1.3795	1.3795	2.0090	2.0809	2.0090	2.0809
O2	1.2144		2.2768	2.2768	2.4565	3.1539	2.4565	3.1539
N3	1.3795	2.2768		2.3221	1.0058	1.0056	3.2025	2.5353
N4	1.3795	2.2768	2.3221		3.2025	2.5353	1.0058	1.0056
H5	2.0090	2.4565	1.0058	3.2025		1.7047	3.9811	3.4918
H6	2.0809	3.1539	1.0056	2.5353	1.7047		3.4918	2.3326
H7	2.0090	2.4565	3.2025	1.0058	3.9811	3.4918		1.7047
H8	2.0809	3.1539	2.5353	1.0056	3.4918	2.3326	1.7047

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.836	C1	N3	H6	120.684
C1	N4	H7	113.836	C1	N4	H8	120.684
O2	C1	N3	122.616	O2	C1	N4	122.616
N3	C1	N4	114.626	H5	N3	H6	115.888
H7	N4	H8	115.888

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.475
2	O	-0.400
3	N	-0.589
4	N	-0.589
5	H	0.285
6	H	0.267
7	H	0.285
8	H	0.267

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

	x	y	z	Total
	-1.574	-3.814	0.000	4.126
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.650	1.641	0.000
y	1.641	-23.699	0.000
z	0.000	0.000	-16.843

Traceless
	x	y	z
x	-4.379	1.641	0.000
y	1.641	-2.953	0.000
z	0.000	0.000	7.332

Polar
3z²-r²	14.664
x²-y²	-0.951
xy	1.641
xz	0.000
yz	0.000

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

	x	y	z
x	2.500	0.143	0.000
y	0.143	4.956	0.000
z	0.000	0.000	4.966

<r²> (average value of r²) Å²

<r²>	68.102
(<r²>)^1/2	8.252

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-225.199603
Energy at 298.15K
HF Energy	-225.199603
Nuclear repulsion energy	124.101819

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3798	3651	49.91
2	A₁	3662	3521	6.32
3	A₁	1828	1758	400.05
4	A₁	1621	1558	4.20
5	A₁	1144	1099	0.24
6	A₁	977	939	6.97
7	A₁	474	456	3.56
8	A₂	379	364	0.00
9	A₂	403i	387i	0.00
10	B₁	783	752	8.02
11	B₁	572	550	8.67
12	B₁	303i	291i	431.99
13	B₂	3795	3649	42.33
14	B₂	3653	3512	63.80
15	B₂	1616	1553	277.54
16	B₂	1432	1377	181.30
17	B₂	982	944	10.42
18	B₂	559	538	14.63

Unscaled Zero Point Vibrational Energy (zpe) 13284.0 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 12771.2 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 B3PW91/6-31G(2df,p)

A	B	C
0.37695	0.34835	0.18104

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.359
N3	1.155	-0.597
N4	-1.155	-0.597
H5	2.018	-0.086
H6	1.183	-1.599
H7	-2.018	-0.086
H8	-1.183	-1.599

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2159	1.3715	1.3715	2.0306	2.1052	2.0306	2.1052
O2	1.2159		2.2710	2.2710	2.4814	3.1851	2.4814	3.1851
N3	1.3715	2.2710		2.3101	1.0026	1.0023	3.2137	2.5438
N4	1.3715	2.2710	2.3101		3.2137	2.5438	1.0026	1.0023
H5	2.0306	2.4814	1.0026	3.2137		1.7277	4.0354	3.5404
H6	2.1052	3.1851	1.0023	2.5438	1.7277		3.5404	2.3664
H7	2.0306	2.4814	3.2137	1.0026	4.0354	3.5404		1.7277
H8	2.1052	3.1851	2.5438	1.0023	3.5404	2.3664	1.7277

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.738	C1	N3	H6	124.232
C1	N4	H7	116.738	C1	N4	H8	124.232
O2	C1	N3	122.625	O2	C1	N4	122.625
N3	C1	N4	114.751	H5	N3	H6	119.030
H7	N4	H8	119.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.499
2	O	-0.414
3	N	-0.599
4	N	-0.599
5	H	0.286
6	H	0.270
7	H	0.286
8	H	0.270

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	-4.165	4.165
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.057	0.000	0.000
y	0.000	-16.016	0.000
z	0.000	0.000	-23.156

Traceless
	x	y	z
x	-5.471	0.000	0.000
y	0.000	8.090	0.000
z	0.000	0.000	-2.620

Polar
3z²-r²	-5.239
x²-y²	-9.041
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	2.416	0.000	0.000
y	0.000	4.964	0.000
z	0.000	0.000	4.949

<r²> (average value of r²) Å²

<r²>	67.992
(<r²>)^1/2	8.246

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

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All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)