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/aug-cc-pVTZ

	hartrees
Energy at 0K	-225.274409
Energy at 298.15K	-225.280523
HF Energy	-225.274409
Nuclear repulsion energy	124.431511

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3734	3579	45.26
2	A	3619	3469	3.97
3	A	1819	1743	470.01
4	A	1630	1562	0.11
5	A	1177	1128	3.73
6	A	971	930	10.87
7	A	526	505	47.36
8	A	468	448	1.35
9	A	369	354	66.61
10	B	3734	3579	32.99
11	B	3614	3464	54.49
12	B	1633	1566	210.02
13	B	1429	1370	209.51
14	B	1044	1001	22.33
15	B	787	754	41.18
16	B	578	554	59.31
17	B	534	512	112.05
18	B	435	417	220.92

Unscaled Zero Point Vibrational Energy (zpe) 14050.6 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 13467.5 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/aug-cc-pVTZ

A	B	C
0.37808	0.34975	0.18301

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

Geometric Data calculated at B1B95/aug-cc-pVTZ

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	1.353
N3	0.000	1.154	-0.608
N4	0.000	-1.154	-0.608
H5	0.198	1.980	-0.074
H6	0.425	1.127	-1.517
H7	-0.198	-1.980	-0.074
H8	-0.425	-1.127	-1.517

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2081	1.3780	1.3780	2.0024	2.0526	2.0024	2.0526
O2	1.2081		2.2756	2.2756	2.4493	3.1126	2.4493	3.1126
N3	1.3780	2.2756		2.3077	1.0037	1.0038	3.1856	2.4916
N4	1.3780	2.2756	2.3077		3.1856	2.4916	1.0037	1.0038
H5	2.0024	2.4493	1.0037	3.1856		1.6916	3.9806	3.4820
H6	2.0526	3.1126	1.0038	2.4916	1.6916		3.4820	2.4089
H7	2.0024	2.4493	3.1856	1.0037	3.9806	3.4820		1.6916
H8	2.0526	3.1126	2.4916	1.0038	3.4820	2.4089	1.6916

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.503	C1	N3	H6	118.185
C1	N4	H7	113.503	C1	N4	H8	118.185
O2	C1	N3	123.138	O2	C1	N4	123.138
N3	C1	N4	113.724	H5	N3	H6	114.838
H7	N4	H8	114.838

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.446
2	O	-0.575
3	N	-0.206
4	N	-0.206
5	H	0.152
6	H	0.118
7	H	0.152
8	H	0.118

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	-3.847	3.847
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.223	2.961	0.000
y	2.961	-17.837	0.000
z	0.000	0.000	-25.249

Traceless
	x	y	z
x	-3.681	2.961	0.000
y	2.961	7.399	0.000
z	0.000	0.000	-3.719

Polar
3z²-r²	-7.437
x²-y²	-7.387
xy	2.961
xz	0.000
yz	0.000

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

	x	y	z
x	3.914	0.082	0.000
y	0.082	5.956	0.000
z	0.000	0.000	6.003

<r²> (average value of r²) Å²

<r²>	68.201
(<r²>)^1/2	8.258

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B1B95/aug-cc-pVTZ

	hartrees
Energy at 0K	-225.273316
Energy at 298.15K
HF Energy	-225.273316
Nuclear repulsion energy	124.497401

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3609	49.61
2	A'	3642	3491	6.97
3	A'	1808	1733	496.37
4	A'	1633	1565	7.56
5	A'	1165	1116	2.75
6	A'	978	938	11.96
7	A'	781	749	14.54
8	A'	553	530	19.55
9	A'	470	451	5.46
10	A'	314	301	369.97
11	A"	3763	3607	38.70
12	A"	3633	3483	60.51
13	A"	1626	1558	247.83
14	A"	1433	1373	205.24
15	A"	1009	967	17.45
16	A"	569	545	19.68
17	A"	395	378	27.48
18	A"	69i	66i	37.74

Unscaled Zero Point Vibrational Energy (zpe) 13733.4 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 13163.5 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/aug-cc-pVTZ

A	B	C
0.38044	0.34922	0.18263

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

Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.138	0.000
O2	0.029	1.351	0.000
N3	0.029	-0.596	1.155
N4	0.029	-0.596	-1.155
H5	-0.129	-0.076	1.996
H6	-0.212	-1.567	1.165
H7	-0.129	-0.076	-1.996
H8	-0.212	-1.567	-1.165

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2124	1.3692	1.3692	2.0119	2.0774	2.0119	2.0774
O2	1.2124		2.2639	2.2639	2.4584	3.1513	2.4584	3.1513
N3	1.3692	2.2639		2.3102	1.0012	1.0007	3.1975	2.5267
N4	1.3692	2.2639	2.3102		3.1975	2.5267	1.0012	1.0007
H5	2.0119	2.4584	1.0012	3.1975		1.7092	3.9915	3.4959
H6	2.0774	3.1513	1.0007	2.5267	1.7092		3.4959	2.3299
H7	2.0119	2.4584	3.1975	1.0012	3.9915	3.4959		1.7092
H8	2.0774	3.1513	2.5267	1.0007	3.4959	2.3299	1.7092

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.277	C1	N3	H6	121.684
C1	N4	H7	115.277	C1	N4	H8	121.684
O2	C1	N3	122.431	O2	C1	N4	122.431
N3	C1	N4	115.054	H5	N3	H6	117.254
H7	N4	H8	117.254

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.452
2	O	-0.563
3	N	-0.202
4	N	-0.202
5	H	0.146
6	H	0.112
7	H	0.146
8	H	0.112

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

	x	y	z	Total
	-1.225	-4.146	0.000	4.323
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.791	1.289	0.000
y	1.289	-24.727	0.000
z	0.000	0.000	-17.261

Traceless
	x	y	z
x	-4.797	1.289	0.000
y	1.289	-3.201	0.000
z	0.000	0.000	7.998

Polar
3z²-r²	15.996
x²-y²	-1.064
xy	1.289
xz	0.000
yz	0.000

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

	x	y	z
x	3.905	0.045	0.000
y	0.045	6.013	0.000
z	0.000	0.000	5.996

<r²> (average value of r²) Å²

<r²>	68.227
(<r²>)^1/2	8.260

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B1B95/aug-cc-pVTZ

	hartrees
Energy at 0K	-225.273075
Energy at 298.15K
HF Energy	-225.273075
Nuclear repulsion energy	124.588721

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3793	3636	59.08
2	A₁	3661	3509	6.57
3	A₁	1803	1728	521.09
4	A₁	1625	1557	1.27
5	A₁	1145	1098	0.80
6	A₁	983	942	11.05
7	A₁	471	452	3.17
8	A₂	382	366	0.00
9	A₂	337i	323i	0.00
10	B₁	783	750	5.69
11	B₁	572	548	7.32
12	B₁	221i	211i	418.74
13	B₂	3791	3634	42.63
14	B₂	3653	3501	75.04
15	B₂	1624	1556	291.13
16	B₂	1435	1376	209.17
17	B₂	989	948	13.23
18	B₂	563	540	14.39

Unscaled Zero Point Vibrational Energy (zpe) 13357.5 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 12803.2 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 B1B95/aug-cc-pVTZ

A	B	C
0.38090	0.35044	0.18252

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

Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.139
O2	0.000	1.352
N3	1.152	-0.593
N4	-1.152	-0.593
H5	2.013	-0.085
H6	1.175	-1.591
H7	-2.013	-0.085
H8	-1.175	-1.591

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2133	1.3646	1.3646	2.0249	2.0918	2.0249	2.0918
O2	1.2133		2.2605	2.2605	2.4730	3.1696	2.4730	3.1696
N3	1.3646	2.2605		2.3036	0.9994	0.9989	3.2048	2.5325
N4	1.3646	2.2605	2.3036		3.2048	2.5325	0.9994	0.9989
H5	2.0249	2.4730	0.9994	3.2048		1.7234	4.0251	3.5260
H6	2.0918	3.1696	0.9989	2.5325	1.7234		3.5260	2.3509
H7	2.0249	2.4730	3.2048	0.9994	4.0251	3.5260		1.7234
H8	2.0918	3.1696	2.5325	0.9989	3.5260	2.3509	1.7234

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.029	C1	N3	H6	123.783
C1	N4	H7	117.029	C1	N4	H8	123.783
O2	C1	N3	122.426	O2	C1	N4	122.426
N3	C1	N4	115.148	H5	N3	H6	119.188
H7	N4	H8	119.188

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.458
2	O	-0.556
3	N	-0.190
4	N	-0.190
5	H	0.130
6	H	0.109
7	H	0.130
8	H	0.109

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	-26.067	0.000	0.000
y	0.000	-16.787	0.000
z	0.000	0.000	-24.440

Traceless
	x	y	z
x	-5.454	0.000	0.000
y	0.000	8.467	0.000
z	0.000	0.000	-3.013

Polar
3z²-r²	-6.026
x²-y²	-9.280
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	3.904	0.000	0.000
y	0.000	6.009	0.000
z	0.000	0.000	6.021

<r²> (average value of r²) Å²

<r²>	68.191
(<r²>)^1/2	8.258

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B1B95/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)