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 B3LYP/6-311G*

	hartrees
Energy at 0K	-225.326805
Energy at 298.15K	-225.333010
HF Energy	-225.326805
Nuclear repulsion energy	123.573702

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3559	16.97
2	A	3576	3455	1.21
3	A	1822	1761	400.32
4	A	1674	1618	0.68
5	A	1198	1158	4.63
6	A	949	917	7.51
7	A	606	585	93.79
8	A	476	460	3.60
9	A	388	375	74.57
10	B	3683	3559	19.87
11	B	3571	3451	27.05
12	B	1675	1618	191.25
13	B	1418	1370	213.48
14	B	1061	1026	29.94
15	B	793	766	100.99
16	B	585	565	142.51
17	B	554	535	174.87
18	B	451	436	104.01

Unscaled Zero Point Vibrational Energy (zpe) 14080.5 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 13606.0 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 B3LYP/6-311G*

A	B	C
0.37193	0.34475	0.18063

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.147
O2	0.000	0.000	1.360
N3	-0.118	1.156	-0.615
N4	0.118	-1.156	-0.615
H5	0.000	1.997	-0.070
H6	0.348	1.178	-1.509
H7	0.000	-1.997	-0.070
H8	-0.348	-1.178	-1.509

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2138	1.3892	1.3892	2.0084	2.0616	2.0084	2.0616
O2	1.2138		2.2915	2.2915	2.4564	3.1215	2.4564	3.1215
N3	1.3892	2.2915		2.3243	1.0084	1.0092	3.2016	2.5099
N4	1.3892	2.2915	2.3243		3.2016	2.5099	1.0084	1.0092
H5	2.0084	2.4564	1.0084	3.2016		1.6920	3.9933	3.5026
H6	2.0616	3.1215	1.0092	2.5099	1.6920		3.5026	2.4558
H7	2.0084	2.4564	3.2016	1.0084	3.9933	3.5026		1.6920
H8	2.0616	3.1215	2.5099	1.0092	3.5026	2.4558	1.6920

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.829	C1	N3	H6	117.662
C1	N4	H7	112.829	C1	N4	H8	117.662
O2	C1	N3	123.224	O2	C1	N4	123.224
N3	C1	N4	113.551	H5	N3	H6	113.991
H7	N4	H8	113.991

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.550
2	O	-0.379
3	N	-0.764
4	N	-0.764
5	H	0.347
6	H	0.331
7	H	0.347
8	H	0.331

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	-3.590	3.590
CHELPG
AIM
ESP	0.009	-0.006	-3.601	3.601

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.383	2.690	0.000
y	2.690	-17.135	0.000
z	0.000	0.000	-25.013

Traceless
	x	y	z
x	-4.309	2.690	0.000
y	2.690	8.063	0.000
z	0.000	0.000	-3.754

Polar
3z²-r²	-7.508
x²-y²	-8.248
xy	2.690
xz	0.000
yz	0.000

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

	x	y	z
x	2.441	-0.069	0.000
y	-0.069	4.836	0.000
z	0.000	0.000	4.944

<r²> (average value of r²) Å²

<r²>	68.745
(<r²>)^1/2	8.291

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-225.324771
Energy at 298.15K
HF Energy	-225.324771
Nuclear repulsion energy	123.638120

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3720	3594	19.08
2	A'	3604	3483	5.65
3	A'	1811	1750	433.36
4	A'	1677	1621	12.58
5	A'	1187	1147	3.58
6	A'	959	926	9.67
7	A'	776	749	28.27
8	A'	554	535	36.45
9	A'	482	465	14.96
10	A'	367	355	427.83
11	A"	3717	3592	27.39
12	A"	3594	3473	27.77
13	A"	1661	1605	207.36
14	A"	1422	1375	230.45
15	A"	1019	985	25.19
16	A"	573	553	22.15
17	A"	404	390	57.36
18	A"	90i	87i	48.79

Unscaled Zero Point Vibrational Energy (zpe) 13717.8 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 13255.5 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 B3LYP/6-311G*

A	B	C
0.37519	0.34362	0.18009

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.143	0.000
O2	0.034	1.358	0.000
N3	0.034	-0.603	1.165
N4	0.034	-0.603	-1.165
H5	-0.146	-0.076	2.003
H6	-0.253	-1.567	1.178
H7	-0.146	-0.076	-2.003
H8	-0.253	-1.567	-1.178

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2156	1.3831	1.3831	2.0207	2.0931	2.0207	2.0931
O2	1.2156		2.2808	2.2808	2.4700	3.1670	2.4700	3.1670
N3	1.3831	2.2808		2.3292	1.0063	1.0067	3.2160	2.5494
N4	1.3831	2.2808	2.3292		3.2160	2.5494	1.0063	1.0067
H5	2.0207	2.4700	1.0063	3.2160		1.7080	4.0058	3.5146
H6	2.0931	3.1670	1.0067	2.5494	1.7080		3.5146	2.3554
H7	2.0207	2.4700	3.2160	1.0063	4.0058	3.5146		1.7080
H8	2.0931	3.1670	2.5494	1.0067	3.5146	2.3554	1.7080

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.572	C1	N3	H6	121.486
C1	N4	H7	114.572	C1	N4	H8	121.486
O2	C1	N3	122.589	O2	C1	N4	122.589
N3	C1	N4	114.704	H5	N3	H6	116.092
H7	N4	H8	116.092

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.587
2	O	-0.391
3	N	-0.775
4	N	-0.775
5	H	0.351
6	H	0.326
7	H	0.351
8	H	0.326

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

	x	y	z	Total
	-1.605	-4.025	0.000	4.333
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.454	1.677	0.000
y	1.677	-24.214	0.000
z	0.000	0.000	-17.066

Traceless
	x	y	z
x	-4.814	1.677	0.000
y	1.677	-2.954	0.000
z	0.000	0.000	7.768

Polar
3z²-r²	15.537
x²-y²	-1.240
xy	1.677
xz	0.000
yz	0.000

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

	x	y	z
x	2.356	0.126	0.000
y	0.126	4.929	0.000
z	0.000	0.000	4.849

<r²> (average value of r²) Å²

<r²>	68.769
(<r²>)^1/2	8.293

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-225.324285
Energy at 298.15K
HF Energy	-225.324285
Nuclear repulsion energy	123.759504

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3756	3630	28.70
2	A₁	3630	3508	3.38
3	A₁	1804	1743	467.35
4	A₁	1662	1606	0.04
5	A₁	1160	1121	0.58
6	A₁	968	935	8.68
7	A₁	480	464	3.34
8	A₂	369	357	0.00
9	A₂	408i	395i	0.00
10	B₁	780	754	11.04
11	B₁	571	552	10.47
12	B₁	266i	257i	549.01
13	B₂	3754	3627	34.78
14	B₂	3620	3498	42.44
15	B₂	1652	1596	262.84
16	B₂	1427	1379	247.66
17	B₂	994	960	16.81
18	B₂	566	547	14.28

Unscaled Zero Point Vibrational Energy (zpe) 13259.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 12812.3 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 B3LYP/6-311G*

A	B	C
0.37574	0.34534	0.17995

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.361
N3	1.160	-0.598
N4	-1.160	-0.598
H5	2.025	-0.088
H6	1.192	-1.601
H7	-2.025	-0.088
H8	-1.192	-1.601

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2173	1.3765	1.3765	2.0384	2.1130	2.0384	2.1130
O2	1.2173		2.2761	2.2761	2.4901	3.1929	2.4901	3.1929
N3	1.3765	2.2761		2.3200	1.0040	1.0043	3.2256	2.5571
N4	1.3765	2.2761	2.3200		3.2256	2.5571	1.0040	1.0043
H5	2.0384	2.4901	1.0040	3.2256		1.7275	4.0503	3.5551
H6	2.1130	3.1929	1.0043	2.5571	1.7275		3.5551	2.3837
H7	2.0384	2.4901	3.2256	1.0040	4.0503	3.5551		1.7275
H8	2.1130	3.1929	2.5571	1.0043	3.5551	2.3837	1.7275

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.936	C1	N3	H6	124.390
C1	N4	H7	116.936	C1	N4	H8	124.390
O2	C1	N3	122.572	O2	C1	N4	122.572
N3	C1	N4	114.856	H5	N3	H6	118.674
H7	N4	H8	118.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.639
2	O	-0.403
3	N	-0.813
4	N	-0.813
5	H	0.359
6	H	0.336
7	H	0.359
8	H	0.336

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	-4.347	4.347
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.808	0.000	0.000
y	0.000	-16.337	0.000
z	0.000	0.000	-23.710

Traceless
	x	y	z
x	-5.785	0.000	0.000
y	0.000	8.422	0.000
z	0.000	0.000	-2.638

Polar
3z²-r²	-5.275
x²-y²	-9.471
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	2.273	0.000	0.000
y	0.000	4.827	0.000
z	0.000	0.000	4.874

<r²> (average value of r²) Å²

<r²>	68.673
(<r²>)^1/2	8.287

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B3LYP/6-311G*

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: B3LYP/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)