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 B1B95/6-31G

	hartrees
Energy at 0K	-225.108632
Energy at 298.15K	-225.114620
HF Energy	-225.108632
Nuclear repulsion energy	123.109716

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3805	3629	39.07
2	A	3665	3496	6.06
3	A	1770	1688	400.72
4	A	1684	1606	2.28
5	A	1164	1110	1.35
6	A	991	945	4.33
7	A	521	496	0.00
8	A	482	459	3.54
9	A	212	202	0.00
10	B	3802	3626	39.09
11	B	3657	3488	60.25
12	B	1671	1594	265.65
13	B	1491	1422	259.90
14	B	1029	981	8.38
15	B	784	747	172.85
16	B	584	556	185.04
17	B	560	534	14.67
18	B	515	491	522.14

Unscaled Zero Point Vibrational Energy (zpe) 14192.7 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 13535.6 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 B1B95/6-31G

A	B	C
0.36846	0.34494	0.17816

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

Geometric Data calculated at B1B95/6-31G

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	0.002	2.023	-0.089
H6	-0.002	1.194	-1.605
H7	-0.002	-2.023	-0.089
H8	0.002	-1.194	-1.605

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2470	1.3730	1.3730	2.0353	2.1069	2.0353	2.1069
O2	1.2470		2.2953	2.2953	2.4992	3.2130	2.4992	3.2130
N3	1.3730	2.2953		2.3219	1.0035	1.0035	3.2254	2.5594
N4	1.3730	2.2953	2.3219		3.2254	2.5594	1.0035	1.0035
H5	2.0353	2.4992	1.0035	3.2254		1.7281	4.0467	3.5564
H6	2.1069	3.2130	1.0035	2.5594	1.7281		3.5564	2.3875
H7	2.0353	2.4992	3.2254	1.0035	4.0467	3.5564		1.7281
H8	2.1069	3.2130	2.5594	1.0035	3.5564	2.3875	1.7281

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.983	C1	N3	H6	124.144
C1	N4	H7	116.983	C1	N4	H8	124.144
O2	C1	N3	122.270	O2	C1	N4	122.270
N3	C1	N4	115.460	H5	N3	H6	118.873
H7	N4	H8	118.873

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.671
2	O	-0.485
3	N	-0.774
4	N	-0.774
5	H	0.354
6	H	0.327
7	H	0.354
8	H	0.327

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	-4.670	4.670
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.681	0.010	0.000
y	0.010	-15.944	0.000
z	0.000	0.000	-24.071

Traceless
	x	y	z
x	-5.673	0.010	0.000
y	0.010	8.932	0.000
z	0.000	0.000	-3.259

Polar
3z²-r²	-6.517
x²-y²	-9.736
xy	0.010
xz	0.000
yz	0.000

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

	x	y	z
x	1.458	0.001	0.000
y	0.001	4.415	0.000
z	0.000	0.000	4.766

<r²> (average value of r²) Å²

<r²>	69.121
(<r²>)^1/2	8.314

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-225.104054
Energy at 298.15K	-225.110071
HF Energy	-225.104054
Nuclear repulsion energy	123.251407

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3819	3642	41.97
2	A'	3679	3509	6.63
3	A'	1778	1695	409.50
4	A'	1691	1612	2.08
5	A'	1169	1115	1.45
6	A'	997	951	4.36
7	A'	789	753	183.72
8	A'	587	559	201.06
9	A'	521	497	506.02
10	A'	484	461	3.52
11	A"	3816	3639	39.27
12	A"	3671	3501	63.49
13	A"	1678	1601	271.17
14	A"	1500	1430	260.31
15	A"	1035	987	7.97
16	A"	563	537	14.94
17	A"	527	503	0.00
18	A"	219	208	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14259.9 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 13599.7 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 B1B95/6-31G

A	B	C
0.36938	0.34570	0.17857

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
O2	-0.000	1.377	0.000
N3	0.000	-0.601	1.160
N4	0.000	-0.601	-1.160
H5	0.000	-0.088	2.021
H6	0.001	-1.603	1.192
H7	0.000	-0.088	-2.021
H8	0.001	-1.603	-1.192

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2457	1.3713	1.3713	2.0331	2.1042	2.0331	2.1042
O2	1.2457		2.2925	2.2925	2.4962	3.2092	2.4962	3.2092
N3	1.3713	2.2925		2.3194	1.0025	1.0025	3.2219	2.5565
N4	1.3713	2.2925	2.3194		3.2219	2.5565	1.0025	1.0025
H5	2.0331	2.4962	1.0025	3.2219		1.7265	4.0424	3.5525
H6	2.1042	3.2092	1.0025	2.5565	1.7265		3.5525	2.3846
H7	2.0331	2.4962	3.2219	1.0025	4.0424	3.5525		1.7265
H8	2.1042	3.2092	2.5565	1.0025	3.5525	2.3846	1.7265

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.991	C1	N3	H6	124.120
C1	N4	H7	116.991	C1	N4	H8	124.120
O2	C1	N3	122.256	O2	C1	N4	122.256
N3	C1	N4	115.488	H5	N3	H6	118.889
H7	N4	H8	118.889

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.682
2	O	-0.490
3	N	-0.783
4	N	-0.783
5	H	0.356
6	H	0.330
7	H	0.356
8	H	0.330

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

	x	y	z	Total
	0.007	-4.692	0.000	4.692
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.681	-0.008	0.000
y	-0.008	-24.097	0.000
z	0.000	0.000	-15.945

Traceless
	x	y	z
x	-5.660	-0.008	0.000
y	-0.008	-3.284	0.000
z	0.000	0.000	8.944

Polar
3z²-r²	17.888
x²-y²	-1.584
xy	-0.008
xz	0.000
yz	0.000

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

	x	y	z
x	1.455	-0.002	0.000
y	-0.002	4.735	0.000
z	0.000	0.000	4.371

<r²> (average value of r²) Å²

<r²>	68.998
(<r²>)^1/2	8.306

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-225.104054
Energy at 298.15K	-225.110068
HF Energy	-225.104054
Nuclear repulsion energy	123.247826

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3819	3642	41.92
2	A₁	3680	3509	6.64
3	A₁	1778	1696	410.02
4	A₁	1691	1612	1.81
5	A₁	1169	1115	1.42
6	A₁	996	950	4.40
7	A₁	484	461	3.51
8	A₂	526	502	0.00
9	A₂	218	208	0.00
10	B₁	789	753	183.26
11	B₁	586	559	199.80
12	B₁	520	496	507.91
13	B₂	3816	3640	39.38
14	B₂	3672	3502	63.44
15	B₂	1678	1600	270.37
16	B₂	1499	1429	260.90
17	B₂	1034	986	8.03
18	B₂	562	536	14.92

Unscaled Zero Point Vibrational Energy (zpe) 14258.6 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 13598.5 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 B1B95/6-31G

A	B	C
0.36939	0.34563	0.17856

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.131
O2	0.000	1.376
N3	1.160	-0.601
N4	-1.160	-0.601
H5	2.021	-0.089
H6	1.192	-1.603
H7	-2.021	-0.089
H8	-1.192	-1.603

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2455	1.3715	1.3715	2.0334	2.1041	2.0334	2.1041
O2	1.2455		2.2925	2.2925	2.4966	3.2090	2.4966	3.2090
N3	1.3715	2.2925		2.3196	1.0025	1.0024	3.2223	2.5564
N4	1.3715	2.2925	2.3196		3.2223	2.5564	1.0025	1.0024
H5	2.0334	2.4966	1.0025	3.2223		1.7265	4.0430	3.5524
H6	2.1041	3.2090	1.0024	2.5564	1.7265		3.5524	2.3840
H7	2.0334	2.4966	3.2223	1.0025	4.0430	3.5524		1.7265
H8	2.1041	3.2090	2.5564	1.0024	3.5524	2.3840	1.7265

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.008	C1	N3	H6	124.098
C1	N4	H7	117.008	C1	N4	H8	124.098
O2	C1	N3	122.258	O2	C1	N4	122.258
N3	C1	N4	115.484	H5	N3	H6	118.894
H7	N4	H8	118.894

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.682
2	O	-0.490
3	N	-0.783
4	N	-0.783
5	H	0.356
6	H	0.330
7	H	0.356
8	H	0.330

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	-4.690	4.690
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.681	0.000	0.000
y	0.000	-15.945	0.000
z	0.000	0.000	-24.097

Traceless
	x	y	z
x	-5.660	0.000	0.000
y	0.000	8.944	0.000
z	0.000	0.000	-3.283

Polar
3z²-r²	-6.566
x²-y²	-9.736
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	1.455	0.000	0.000
y	0.000	4.371	0.000
z	0.000	0.000	4.734

<r²> (average value of r²) Å²

<r²>	69.002
(<r²>)^1/2	8.307

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)