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 HF/TZVP

	hartrees
Energy at 0K	-224.073808
Energy at 298.15K	-224.080163
HF Energy	-224.073808
Nuclear repulsion energy	125.354308

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3923	3564	62.24
2	A	3809	3461	7.67
3	A	1953	1774	625.57
4	A	1780	1617	0.04
5	A	1287	1170	6.14
6	A	1022	929	11.58
7	A	582	528	60.34
8	A	517	470	2.11
9	A	389	354	91.22
10	B	3922	3564	30.99
11	B	3804	3456	75.83
12	B	1783	1620	221.83
13	B	1526	1386	264.83
14	B	1141	1037	27.42
15	B	865	786	98.91
16	B	632	574	48.42
17	B	572	520	212.76
18	B	470	427	202.95

Unscaled Zero Point Vibrational Energy (zpe) 14987.9 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 13618.0 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 HF/TZVP

A	B	C
0.38595	0.35206	0.18543

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

Geometric Data calculated at HF/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
O2	0.000	0.000	1.337
N3	0.000	1.151	-0.599
N4	0.000	-1.151	-0.599
H5	0.191	1.973	-0.075
H6	0.392	1.127	-1.511
H7	-0.191	-1.973	-0.075
H8	-0.392	-1.127	-1.511

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1929	1.3701	1.3701	1.9947	2.0405	1.9947	2.0405
O2	1.1929		2.2525	2.2525	2.4343	3.0880	2.4343	3.0880
N3	1.3701	2.2525		2.3017	0.9936	0.9931	3.1735	2.4844
N4	1.3701	2.2525	2.3017		3.1735	2.4844	0.9936	0.9931
H5	1.9947	2.4343	0.9936	3.1735		1.6791	3.9651	3.4656
H6	2.0405	3.0880	0.9931	2.4844	1.6791		3.4656	2.3858
H7	1.9947	2.4343	3.1735	0.9936	3.9651	3.4656		1.6791
H8	2.0405	3.0880	2.4844	0.9931	3.4656	2.3858	1.6791

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.160	C1	N3	H6	118.539
C1	N4	H7	114.160	C1	N4	H8	118.539
O2	C1	N3	122.862	O2	C1	N4	122.862
N3	C1	N4	114.275	H5	N3	H6	115.376
H7	N4	H8	115.376

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.406
2	O	-0.485
3	N	-0.436
4	N	-0.436
5	H	0.250
6	H	0.226
7	H	0.250
8	H	0.226

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	-4.112	4.112
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.172	3.244	0.000
y	3.244	-17.703	0.000
z	0.000	0.000	-25.571

Traceless
	x	y	z
x	-3.535	3.244	0.000
y	3.244	7.669	0.000
z	0.000	0.000	-4.134

Polar
3z²-r²	-8.267
x²-y²	-7.469
xy	3.244
xz	0.000
yz	0.000

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

	x	y	z
x	2.850	0.099	0.000
y	0.099	4.294	0.000
z	0.000	0.000	4.786

<r²> (average value of r²) Å²

<r²>	67.532
(<r²>)^1/2	8.218

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-224.072495
Energy at 298.15K
HF Energy	-224.072495
Nuclear repulsion energy	125.448160

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3959	3597	75.27
2	A'	3834	3484	13.12
3	A'	1936	1759	671.06
4	A'	1785	1622	6.62
5	A'	1272	1156	4.94
6	A'	1032	938	14.98
7	A'	853	775	40.80
8	A'	580	527	19.81
9	A'	521	474	7.58
10	A'	318	289	505.85
11	A"	3955	3594	34.83
12	A"	3826	3476	85.04
13	A"	1773	1611	249.24
14	A"	1527	1388	285.62
15	A"	1104	1004	20.37
16	A"	627	570	22.74
17	A"	428	389	25.52
18	A"	131i	119i	37.96

Unscaled Zero Point Vibrational Energy (zpe) 14599.7 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 13265.3 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 HF/TZVP

A	B	C
0.38827	0.35208	0.18511

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.142	0.000
O2	0.026	1.336	0.000
N3	0.026	-0.590	1.151
N4	0.026	-0.590	-1.151
H5	-0.120	-0.082	1.990
H6	-0.191	-1.557	1.157
H7	-0.120	-0.082	-1.990
H8	-0.191	-1.557	-1.157

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1950	1.3639	1.3639	2.0066	2.0646	2.0066	2.0646
O2	1.1950		2.2442	2.2442	2.4482	3.1235	2.4482	3.1235
N3	1.3639	2.2442		2.3015	0.9918	0.9906	3.1848	2.5113
N4	1.3639	2.2442	2.3015		3.1848	2.5113	0.9918	0.9906
H5	2.0066	2.4482	0.9918	3.1848		1.6951	3.9799	3.4759
H6	2.0646	3.1235	0.9906	2.5113	1.6951		3.4759	2.3138
H7	2.0066	2.4482	3.1848	0.9918	3.9799	3.4759		1.6951
H8	2.0646	3.1235	2.5113	0.9906	3.4759	2.3138	1.6951

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.920	C1	N3	H6	121.732
C1	N4	H7	115.920	C1	N4	H8	121.732
O2	C1	N3	122.437	O2	C1	N4	122.437
N3	C1	N4	115.070	H5	N3	H6	117.534
H7	N4	H8	117.534

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.415
2	O	-0.498
3	N	-0.439
4	N	-0.439
5	H	0.258
6	H	0.223
7	H	0.258
8	H	0.223

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

	x	y	z	Total
	-1.292	-4.498	0.000	4.680
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.781	1.309	0.000
y	1.309	-24.937	0.000
z	0.000	0.000	-17.065

Traceless
	x	y	z
x	-4.780	1.309	0.000
y	1.309	-3.513	0.000
z	0.000	0.000	8.294

Polar
3z²-r²	16.588
x²-y²	-0.845
xy	1.309
xz	0.000
yz	0.000

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

	x	y	z
x	2.795	0.055	0.000
y	0.055	4.726	0.000
z	0.000	0.000	4.278

<r²> (average value of r²) Å²

<r²>	67.512
(<r²>)^1/2	8.217

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-224.072291
Energy at 298.15K
HF Energy	-224.072291
Nuclear repulsion energy	125.530501

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3981	3617	91.44
2	A₁	3848	3496	11.00
3	A₁	1925	1749	703.79
4	A₁	1778	1615	0.17
5	A₁	1255	1141	2.38
6	A₁	1038	943	14.68
7	A₁	523	475	2.82
8	A₂	419	381	0.00
9	A₂	375i	341i	0.00
10	B₁	850	772	22.90
11	B₁	596	541	9.37
12	B₁	227i	206i	570.90
13	B₂	3978	3614	38.68
14	B₂	3840	3489	102.20
15	B₂	1769	1607	279.07
16	B₂	1529	1389	307.15
17	B₂	1089	989	16.02
18	B₂	623	566	18.01

Unscaled Zero Point Vibrational Energy (zpe) 14218.5 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 12918.9 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 HF/TZVP

A	B	C
0.38840	0.35351	0.18507

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

Geometric Data calculated at HF/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.338
N3	1.147	-0.588
N4	-1.147	-0.588
H5	2.003	-0.089
H6	1.165	-1.577
H7	-2.003	-0.089
H8	-1.165	-1.577

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1965	1.3595	1.3595	2.0166	2.0760	2.0166	2.0760
O2	1.1965		2.2417	2.2417	2.4599	3.1391	2.4599	3.1391
N3	1.3595	2.2417		2.2945	0.9906	0.9893	3.1898	2.5147
N4	1.3595	2.2417	2.2945		3.1898	2.5147	0.9906	0.9893
H5	2.0166	2.4599	0.9906	3.1898		1.7076	4.0067	3.4999
H6	2.0760	3.1391	0.9893	2.5147	1.7076		3.4999	2.3296
H7	2.0166	2.4599	3.1898	0.9906	4.0067	3.4999		1.7076
H8	2.0760	3.1391	2.5147	0.9893	3.4999	2.3296	1.7076

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.347	C1	N3	H6	123.459
C1	N4	H7	117.347	C1	N4	H8	123.459
O2	C1	N3	122.444	O2	C1	N4	122.444
N3	C1	N4	115.111	H5	N3	H6	119.194
H7	N4	H8	119.194

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.429
2	O	-0.505
3	N	-0.459
4	N	-0.459
5	H	0.265
6	H	0.233
7	H	0.265
8	H	0.233

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	-4.705	4.705
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.014	0.000	0.000
y	0.000	-16.624	0.000
z	0.000	0.000	-24.660

Traceless
	x	y	z
x	-5.372	0.000	0.000
y	0.000	8.714	0.000
z	0.000	0.000	-3.341

Polar
3z²-r²	-6.682
x²-y²	-9.391
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	2.758	0.000	0.000
y	0.000	4.255	0.000
z	0.000	0.000	4.663

<r²> (average value of r²) Å²

<r²>	67.448
(<r²>)^1/2	8.213

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: HF/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: HF/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)