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 SVWN/TZVP

	hartrees
Energy at 0K	-224.207341
Energy at 298.15K	-224.213292
HF Energy	-224.207341
Nuclear repulsion energy	124.114614

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 SVWN/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3587	49.11
2	A	3510	3469	4.49
3	A	1789	1768	427.84
4	A	1553	1535	3.91
5	A	1124	1111	0.46
6	A	964	952	7.50
7	A	475	469	37.77
8	A	461	455	0.05
9	A	335	331	64.21
10	B	3627	3586	48.71
11	B	3502	3461	60.23
12	B	1560	1542	321.49
13	B	1409	1393	142.22
14	B	989	978	11.82
15	B	756	748	30.99
16	B	563	557	39.75
17	B	527	521	67.22
18	B	406	401	340.77

Unscaled Zero Point Vibrational Energy (zpe) 13588.4 cm^-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 13432.2 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 SVWN/TZVP

A	B	C
0.37621	0.35009	0.18242

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

Geometric Data calculated at SVWN/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.138
O2	0.000	0.000	1.356
N3	0.000	1.151	-0.604
N4	0.000	-1.151	-0.604
H5	0.147	1.996	-0.060
H6	0.370	1.152	-1.550
H7	-0.147	-1.996	-0.060
H8	-0.370	-1.152	-1.550

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2176	1.3699	1.3699	2.0116	2.0769	2.0116	2.0769
O2	1.2176		2.2731	2.2731	2.4522	3.1477	2.4522	3.1477
N3	1.3699	2.2731		2.3027	1.0154	1.0157	3.1977	2.5171
N4	1.3699	2.2731	2.3027		3.1977	2.5171	1.0154	1.0157
H5	2.0116	2.4522	1.0154	3.1977		1.7269	4.0036	3.5209
H6	2.0769	3.1477	1.0157	2.5171	1.7269		3.5209	2.4191
H7	2.0116	2.4522	3.1977	1.0154	4.0036	3.5209		1.7269
H8	2.0769	3.1477	2.5171	1.0157	3.5209	2.4191	1.7269

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.169	C1	N3	H6	120.334
C1	N4	H7	114.169	C1	N4	H8	120.334
O2	C1	N3	122.810	O2	C1	N4	122.810
N3	C1	N4	114.380	H5	N3	H6	116.466
H7	N4	H8	116.466

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.236
2	O	-0.347
3	N	-0.461
4	N	-0.461
5	H	0.270
6	H	0.247
7	H	0.270
8	H	0.247

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	-4.052	4.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.818	2.706	0.000
y	2.706	-17.351	0.000
z	0.000	0.000	-25.128

Traceless
	x	y	z
x	-4.578	2.706	0.000
y	2.706	8.122	0.000
z	0.000	0.000	-3.544

Polar
3z²-r²	-7.087
x²-y²	-8.467
xy	2.706
xz	0.000
yz	0.000

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

	x	y	z
x	3.168	0.113	0.000
y	0.113	5.433	0.000
z	0.000	0.000	5.639

<r²> (average value of r²) Å²

<r²>	68.461
(<r²>)^1/2	8.274

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at SVWN/TZVP

	hartrees
Energy at 0K	-224.206575
Energy at 298.15K
HF Energy	-224.206575
Nuclear repulsion energy	124.179618

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 SVWN/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3624	60.49
2	A'	3537	3497	6.02
3	A'	1782	1761	460.67
4	A'	1551	1533	6.78
5	A'	1108	1095	0.04
6	A'	969	958	5.91
7	A'	751	742	4.52
8	A'	555	548	12.48
9	A'	465	459	3.96
10	A'	51	51	475.98
11	A"	3664	3621	60.65
12	A"	3526	3485	68.73
13	A"	1557	1539	398.94
14	A"	1411	1395	115.35
15	A"	948	937	6.94
16	A"	552	545	13.62
17	A"	347	343	0.65
18	A"	280i	277i	1.61

Unscaled Zero Point Vibrational Energy (zpe) 13078.9 cm^-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 12928.4 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 SVWN/TZVP

A	B	C
0.37867	0.34969	0.18182

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

Geometric Data calculated at SVWN/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.136	0.000
O2	0.005	1.356	0.000
N3	0.005	-0.594	1.152
N4	0.005	-0.594	-1.152
H5	-0.023	-0.069	2.018
H6	-0.036	-1.605	1.187
H7	-0.023	-0.069	-2.018
H8	-0.036	-1.605	-1.187

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2190	1.3639	1.3639	2.0283	2.1083	2.0283	2.1083
O2	1.2190		2.2643	2.2643	2.4699	3.1903	2.4699	3.1903
N3	1.3639	2.2643		2.3037	1.0131	1.0130	3.2129	2.5486
N4	1.3639	2.2643	2.3037		3.2129	2.5486	1.0131	1.0130
H5	2.0283	2.4699	1.0131	3.2129		1.7469	4.0355	3.5542
H6	2.1083	3.1903	1.0130	2.5486	1.7469		3.5542	2.3742
H7	2.0283	2.4699	3.2129	1.0131	4.0355	3.5542		1.7469
H8	2.1083	3.1903	2.5486	1.0130	3.5542	2.3742	1.7469

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.368	C1	N3	H6	124.335
C1	N4	H7	116.368	C1	N4	H8	124.335
O2	C1	N3	122.378	O2	C1	N4	122.378
N3	C1	N4	115.240	H5	N3	H6	119.127
H7	N4	H8	119.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.285
2	O	-0.361
3	N	-0.490
4	N	-0.490
5	H	0.279
6	H	0.249
7	H	0.279
8	H	0.249

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

	x	y	z	Total
	-0.231	-4.473	0.000	4.479
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.480	0.243	0.000
y	0.243	-24.324	0.000
z	0.000	0.000	-16.628

Traceless
	x	y	z
x	-6.003	0.243	0.000
y	0.243	-2.770	0.000
z	0.000	0.000	8.774

Polar
3z²-r²	17.547
x²-y²	-2.156
xy	0.243
xz	0.000
yz	0.000

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

	x	y	z
x	3.057	0.015	0.000
y	0.015	5.591	0.000
z	0.000	0.000	5.424

<r²> (average value of r²) Å²

<r²>	68.492
(<r²>)^1/2	8.276

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at SVWN/TZVP

	hartrees
Energy at 0K	-224.206575
Energy at 298.15K
HF Energy	-224.206575
Nuclear repulsion energy	124.179279

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 SVWN/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3667	3625	60.77
2	A₁	3538	3497	5.99
3	A₁	1783	1762	461.71
4	A₁	1551	1533	6.72
5	A₁	1107	1095	0.04
6	A₁	969	958	5.89
7	A₁	465	460	3.89
8	A₂	347	343	0.00
9	A₂	284i	281i	0.00
10	B₁	750	742	4.32
11	B₁	556	549	11.92
12	B₁	30i	29i	478.06
13	B₂	3664	3622	61.00
14	B₂	3526	3486	69.03
15	B₂	1557	1539	398.84
16	B₂	1411	1394	116.53
17	B₂	947	936	6.90
18	B₂	551	545	13.47

Unscaled Zero Point Vibrational Energy (zpe) 13037.0 cm^-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 12887.0 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 SVWN/TZVP

A	B	C
0.37859	0.34976	0.18180

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

Geometric Data calculated at SVWN/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.137
O2	0.000	1.356
N3	1.152	-0.594
N4	-1.152	-0.594
H5	2.019	-0.070
H6	1.187	-1.606
H7	-2.019	-0.070
H8	-1.187	-1.606

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2188	1.3640	1.3640	2.0291	2.1088	2.0291	2.1088
O2	1.2188		2.2643	2.2643	2.4711	3.1908	2.4711	3.1908
N3	1.3640	2.2643		2.3034	1.0131	1.0130	3.2133	2.5481
N4	1.3640	2.2643	2.3034		3.2133	2.5481	1.0131	1.0130
H5	2.0291	2.4711	1.0131	3.2133		1.7473	4.0372	3.5545
H6	2.1088	3.1908	1.0130	2.5481	1.7473		3.5545	2.3734
H7	2.0291	2.4711	3.2133	1.0131	4.0372	3.5545		1.7473
H8	2.1088	3.1908	2.5481	1.0130	3.5545	2.3734	1.7473

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.443	C1	N3	H6	124.378
C1	N4	H7	116.443	C1	N4	H8	124.378
O2	C1	N3	122.397	O2	C1	N4	122.397
N3	C1	N4	115.205	H5	N3	H6	119.179
H7	N4	H8	119.179

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.286
2	O	-0.361
3	N	-0.491
4	N	-0.491
5	H	0.279
6	H	0.249
7	H	0.279
8	H	0.249

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	-4.477	4.477
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.488	0.000	0.000
y	0.000	-16.615	0.000
z	0.000	0.000	-24.313

Traceless
	x	y	z
x	-6.024	0.000	0.000
y	0.000	8.785	0.000
z	0.000	0.000	-2.761

Polar
3z²-r²	-5.523
x²-y²	-9.873
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	3.055	0.000	0.000
y	0.000	5.423	0.000
z	0.000	0.000	5.588

<r²> (average value of r²) Å²

<r²>	68.494
(<r²>)^1/2	8.276

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: SVWN/TZVP

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: SVWN/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)