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 B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-225.260456
Energy at 298.15K	-225.266665
HF Energy	-225.260456
Nuclear repulsion energy	123.263002

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3672	3517	21.86
2	A	3562	3412	1.61
3	A	1840	1763	355.59
4	A	1660	1590	0.01
5	A	1197	1147	3.49
6	A	955	915	6.25
7	A	629	602	97.63
8	A	472	452	2.61
9	A	395	378	70.12
10	B	3671	3517	26.49
11	B	3557	3408	33.43
12	B	1662	1592	180.34
13	B	1427	1367	201.52
14	B	1064	1020	25.15
15	B	789	756	132.43
16	B	588	563	216.68
17	B	556	532	111.26
18	B	457	437	67.55

Unscaled Zero Point Vibrational Energy (zpe) 14074.9 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 13483.8 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 B3LYPultrafine/6-31G*

A	B	C
0.36941	0.34380	0.17990

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
O2	0.000	0.000	1.365
N3	0.000	1.164	-0.617
N4	0.000	-1.164	-0.617
H5	0.224	1.983	-0.067
H6	0.478	1.131	-1.509
H7	-0.224	-1.983	-0.067
H8	-0.478	-1.131	-1.509

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2201	1.3914	1.3914	2.0071	2.0603	2.0071	2.0603
O2	1.2201		2.2987	2.2987	2.4564	3.1257	2.4564	3.1257
N3	1.3914	2.2987		2.3285	1.0119	1.0128	3.2032	2.5088
N4	1.3914	2.2987	2.3285		3.2032	2.5088	1.0119	1.0128
H5	2.0071	2.4564	1.0119	3.2032		1.6945	3.9919	3.5036
H6	2.0603	3.1257	1.0128	2.5088	1.6945		3.5036	2.4562
H7	2.0071	2.4564	3.2032	1.0119	3.9919	3.5036		1.6945
H8	2.0603	3.1257	2.5088	1.0128	3.5036	2.4562	1.6945

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.303	C1	N3	H6	117.077
C1	N4	H7	112.303	C1	N4	H8	117.077
O2	C1	N3	123.201	O2	C1	N4	123.201
N3	C1	N4	113.599	H5	N3	H6	113.629
H7	N4	H8	113.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.657
2	O	-0.500
3	N	-0.743
4	N	-0.743
5	H	0.340
6	H	0.325
7	H	0.340
8	H	0.325

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	-3.491	3.491
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.256	3.625	0.000
y	3.625	-17.651	0.000
z	0.000	0.000	-24.685

Traceless
	x	y	z
x	-3.088	3.625	0.000
y	3.625	6.820	0.000
z	0.000	0.000	-3.732

Polar
3z²-r²	-7.464
x²-y²	-6.605
xy	3.625
xz	0.000
yz	0.000

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

	x	y	z
x	2.067	0.200	0.000
y	0.200	4.641	0.000
z	0.000	0.000	4.797

<r²> (average value of r²) Å²

<r²>	68.752
(<r²>)^1/2	8.292

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-225.258276
Energy at 298.15K	-225.264018
HF Energy	-225.258276
Nuclear repulsion energy	123.311444

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3546	23.02
2	A'	3588	3437	8.10
3	A'	1829	1752	376.70
4	A'	1667	1597	15.76
5	A'	1190	1140	3.86
6	A'	963	923	8.44
7	A'	767	735	46.59
8	A'	551	528	55.83
9	A'	485	464	65.70
10	A'	428	410	334.31
11	A"	3700	3544	34.60
12	A"	3578	3427	30.30
13	A"	1651	1582	193.51
14	A"	1432	1372	208.53
15	A"	1027	984	22.38
16	A"	571	547	28.85
17	A"	431	413	87.40
18	A"	170	162	39.02

Unscaled Zero Point Vibrational Energy (zpe) 13863.6 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 13281.3 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 B3LYPultrafine/6-31G*

A	B	C
0.37267	0.34234	0.17940

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.141	0.000
O2	0.039	1.362	0.000
N3	0.039	-0.606	1.167
N4	0.039	-0.606	-1.167
H5	-0.165	-0.070	1.998
H6	-0.293	-1.560	1.174
H7	-0.165	-0.070	-1.998
H8	-0.293	-1.560	-1.174

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2219	1.3860	1.3860	2.0168	2.0889	2.0168	2.0889
O2	1.2219		2.2884	2.2884	2.4670	3.1673	2.4670	3.1673
N3	1.3860	2.2884		2.3345	1.0099	1.0105	3.2171	2.5504
N4	1.3860	2.2884	2.3345		3.2171	2.5504	1.0099	1.0105
H5	2.0168	2.4670	1.0099	3.2171		1.7078	3.9966	3.5077
H6	2.0889	3.1673	1.0105	2.5504	1.7078		3.5077	2.3488
H7	2.0168	2.4670	3.2171	1.0099	3.9966	3.5077		1.7078
H8	2.0889	3.1673	2.5504	1.0105	3.5077	2.3488	1.7078

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.729	C1	N3	H6	120.490
C1	N4	H7	113.729	C1	N4	H8	120.490
O2	C1	N3	122.549	O2	C1	N4	122.549
N3	C1	N4	114.736	H5	N3	H6	115.398
H7	N4	H8	115.398

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.679
2	O	-0.512
3	N	-0.743
4	N	-0.743
5	H	0.342
6	H	0.316
7	H	0.342
8	H	0.316

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

	x	y	z	Total
	-1.848	-3.847	0.000	4.268
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.918	1.877	0.000
y	1.877	-24.036	0.000
z	0.000	0.000	-16.999

Traceless
	x	y	z
x	-4.401	1.877	0.000
y	1.877	-3.078	0.000
z	0.000	0.000	7.478

Polar
3z²-r²	14.957
x²-y²	-0.882
xy	1.877
xz	0.000
yz	0.000

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

	x	y	z
x	1.944	0.177	0.000
y	0.177	4.826	0.000
z	0.000	0.000	4.680

<r²> (average value of r²) Å²

<r²>	68.798
(<r²>)^1/2	8.294

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-225.257328
Energy at 298.15K
HF Energy	-225.257328
Nuclear repulsion energy	123.475233

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3750	3592	36.21
2	A₁	3625	3473	5.44
3	A₁	1824	1747	416.42
4	A₁	1649	1580	1.93
5	A₁	1154	1106	0.26
6	A₁	975	934	7.16
7	A₁	478	458	3.41
8	A₂	372	356	0.00
9	A₂	444i	425i	0.00
10	B₁	767	735	13.84
11	B₁	572	548	10.97
12	B₁	330i	316i	561.12
13	B₂	3748	3590	46.24
14	B₂	3615	3463	51.41
15	B₂	1642	1573	269.79
16	B₂	1436	1376	222.34
17	B₂	992	950	12.85
18	B₂	561	537	14.60

Unscaled Zero Point Vibrational Energy (zpe) 13192.9 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 12638.8 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 B3LYPultrafine/6-31G*

A	B	C
0.37313	0.34485	0.17921

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.366
N3	1.161	-0.600
N4	-1.161	-0.600
H5	2.028	-0.088
H6	1.191	-1.606
H7	-2.028	-0.088
H8	-1.191	-1.606

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2234	1.3776	1.3776	2.0410	2.1162	2.0410	2.1162
O2	1.2234		2.2826	2.2826	2.4952	3.2022	2.4952	3.2022
N3	1.3776	2.2826		2.3215	1.0069	1.0073	3.2295	2.5587
N4	1.3776	2.2826	2.3215		3.2295	2.5587	1.0069	1.0073
H5	2.0410	2.4952	1.0069	3.2295		1.7336	4.0559	3.5596
H6	2.1162	3.2022	1.0073	2.5587	1.7336		3.5596	2.3830
H7	2.0410	2.4952	3.2295	1.0069	4.0559	3.5596		1.7336
H8	2.1162	3.2022	2.5587	1.0073	3.5596	2.3830	1.7336

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.876	C1	N3	H6	124.337
C1	N4	H7	116.876	C1	N4	H8	124.337
O2	C1	N3	122.588	O2	C1	N4	122.588
N3	C1	N4	114.824	H5	N3	H6	118.786
H7	N4	H8	118.786

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.725
2	O	-0.528
3	N	-0.768
4	N	-0.768
5	H	0.347
6	H	0.323
7	H	0.347
8	H	0.323

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	-4.261	4.261
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.366	0.000	0.000
y	0.000	-16.073	0.000
z	0.000	0.000	-23.369

Traceless
	x	y	z
x	-5.645	0.000	0.000
y	0.000	8.295	0.000
z	0.000	0.000	-2.650

Polar
3z²-r²	-5.299
x²-y²	-9.293
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	1.805	0.000	0.000
y	0.000	4.653	0.000
z	0.000	0.000	4.789

<r²> (average value of r²) Å²

<r²>	68.675
(<r²>)^1/2	8.287

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)