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 mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-225.308835
Energy at 298.15K	-225.314969
HF Energy	-225.308835
Nuclear repulsion energy	124.279681

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 mPW1PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3735	3579	44.89
2	A	3621	3469	4.01
3	A	1814	1738	464.79
4	A	1635	1567	0.02
5	A	1182	1132	4.00
6	A	970	929	10.44
7	A	531	508	48.52
8	A	475	455	1.50
9	A	371	356	66.17
10	B	3735	3578	34.10
11	B	3616	3465	52.75
12	B	1638	1569	203.85
13	B	1430	1370	209.56
14	B	1049	1005	23.35
15	B	789	756	41.39
16	B	582	557	57.40
17	B	536	513	119.78
18	B	439	421	216.56

Unscaled Zero Point Vibrational Energy (zpe) 14073.1 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 13483.4 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 mPW1PW91/aug-cc-pVTZ

A	B	C
0.37734	0.34869	0.18256

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.141
O2	0.000	0.000	1.353
N3	0.000	1.156	-0.605
N4	0.000	-1.156	-0.605
H5	0.203	1.981	-0.071
H6	0.398	1.135	-1.527
H7	-0.203	-1.981	-0.071
H8	-0.398	-1.135	-1.527

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2121	1.3762	1.3762	2.0029	2.0564	2.0029	2.0564
O2	1.2121		2.2743	2.2743	2.4482	3.1212	2.4482	3.1212
N3	1.3762	2.2743		2.3123	1.0042	1.0041	3.1892	2.5012
N4	1.3762	2.2743	2.3123		3.1892	2.5012	1.0042	1.0041
H5	2.0029	2.4482	1.0042	3.1892		1.6960	3.9835	3.4918
H6	2.0564	3.1212	1.0041	2.5012	1.6960		3.4918	2.4048
H7	2.0029	2.4482	3.1892	1.0042	3.9835	3.4918		1.6960
H8	2.0564	3.1212	2.5012	1.0041	3.4918	2.4048	1.6960

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.669	C1	N3	H6	118.686
C1	N4	H7	113.669	C1	N4	H8	118.686
O2	C1	N3	122.849	O2	C1	N4	122.849
N3	C1	N4	114.301	H5	N3	H6	115.241
H7	N4	H8	115.241

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.540
2	O	-0.592
3	N	-0.141
4	N	-0.141
5	H	0.103
6	H	0.064
7	H	0.103
8	H	0.064

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	-3.860	3.860
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.256	2.999	0.000
y	2.999	-17.828	0.000
z	0.000	0.000	-25.255

Traceless
	x	y	z
x	-3.714	2.999	0.000
y	2.999	7.428	0.000
z	0.000	0.000	-3.714

Polar
3z²-r²	-7.427
x²-y²	-7.428
xy	2.999
xz	0.000
yz	0.000

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

	x	y	z
x	3.924	0.082	0.000
y	0.082	5.958	0.000
z	0.000	0.000	6.003

<r²> (average value of r²) Å²

<r²>	68.340
(<r²>)^1/2	8.267

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-225.307720
Energy at 298.15K	-225.313142
HF Energy	-225.307720
Nuclear repulsion energy	124.343981

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 mPW1PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3766	3608	49.37
2	A'	3644	3491	6.61
3	A'	1803	1728	490.40
4	A'	1639	1571	7.46
5	A'	1171	1122	3.02
6	A'	977	936	11.70
7	A'	784	751	14.64
8	A'	553	530	19.39
9	A'	478	458	6.29
10	A'	326	313	370.24
11	A"	3764	3606	38.75
12	A"	3635	3483	59.25
13	A"	1630	1562	238.33
14	A"	1434	1374	206.94
15	A"	1015	972	18.61
16	A"	573	549	19.51
17	A"	397	380	29.73
18	A"	40	39	38.34

Unscaled Zero Point Vibrational Energy (zpe) 13815.1 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 13236.3 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 mPW1PW91/aug-cc-pVTZ

A	B	C
0.37973	0.34811	0.18219

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

Geometric Data calculated at mPW1PW91/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	0.030	1.352	0.000
N3	0.030	-0.597	1.157
N4	0.030	-0.597	-1.157
H5	-0.132	-0.075	1.997
H6	-0.218	-1.568	1.167
H7	-0.132	-0.075	-1.997
H8	-0.218	-1.568	-1.167

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2138	1.3711	1.3711	2.0134	2.0793	2.0134	2.0793
O2	1.2138		2.2664	2.2664	2.4599	3.1540	2.4599	3.1540
N3	1.3711	2.2664		2.3141	1.0023	1.0019	3.2013	2.5309
N4	1.3711	2.2664	2.3141		3.2013	2.5309	1.0023	1.0019
H5	2.0134	2.4599	1.0023	3.2013		1.7102	3.9944	3.4998
H6	2.0793	3.1540	1.0019	2.5309	1.7102		3.4998	2.3342
H7	2.0134	2.4599	3.2013	1.0023	3.9944	3.4998		1.7102
H8	2.0793	3.1540	2.5309	1.0019	3.4998	2.3342	1.7102

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.182	C1	N3	H6	121.602
C1	N4	H7	115.182	C1	N4	H8	121.602
O2	C1	N3	122.402	O2	C1	N4	122.402
N3	C1	N4	115.109	H5	N3	H6	117.147
H7	N4	H8	117.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.552
2	O	-0.581
3	N	-0.136
4	N	-0.136
5	H	0.093
6	H	0.057
7	H	0.093
8	H	0.057

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

	x	y	z	Total
	-1.259	-4.152	0.000	4.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.821	1.326	0.000
y	1.326	-24.741	0.000
z	0.000	0.000	-17.258

Traceless
	x	y	z
x	-4.822	1.326	0.000
y	1.326	-3.202	0.000
z	0.000	0.000	8.024

Polar
3z²-r²	16.047
x²-y²	-1.080
xy	1.326
xz	0.000
yz	0.000

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

	x	y	z
x	3.917	0.045	0.000
y	0.045	6.012	0.000
z	0.000	0.000	5.997

<r²> (average value of r²) Å²

<r²>	68.366
(<r²>)^1/2	8.268

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-225.307450
Energy at 298.15K
HF Energy	-225.307450
Nuclear repulsion energy	124.442203

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 mPW1PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3795	3636	58.96
2	A₁	3664	3510	6.40
3	A₁	1798	1723	516.20
4	A₁	1630	1562	0.79
5	A₁	1150	1102	0.93
6	A₁	983	942	10.81
7	A₁	478	458	3.41
8	A₂	381	365	0.00
9	A₂	344i	330i	0.00
10	B₁	785	752	5.45
11	B₁	572	548	7.52
12	B₁	232i	222i	421.39
13	B₂	3792	3634	43.86
14	B₂	3655	3502	73.37
15	B₂	1627	1559	282.38
16	B₂	1437	1376	212.42
17	B₂	993	952	14.02
18	B₂	568	544	14.05

Unscaled Zero Point Vibrational Energy (zpe) 13365.4 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 12805.4 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 mPW1PW91/aug-cc-pVTZ

A	B	C
0.38021	0.34942	0.18208

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.139
O2	0.000	1.354
N3	1.154	-0.593
N4	-1.154	-0.593
H5	2.015	-0.084
H6	1.178	-1.593
H7	-2.015	-0.084
H8	-1.178	-1.593

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2148	1.3662	1.3662	2.0271	2.0943	2.0271	2.0943
O2	1.2148		2.2629	2.2629	2.4753	3.1732	2.4753	3.1732
N3	1.3662	2.2629		2.3070	1.0004	0.9999	3.2090	2.5367
N4	1.3662	2.2629	2.3070		3.2090	2.5367	1.0004	0.9999
H5	2.0271	2.4753	1.0004	3.2090		1.7252	4.0296	3.5312
H6	2.0943	3.1732	0.9999	2.5367	1.7252		3.5312	2.3559
H7	2.0271	2.4753	3.2090	1.0004	4.0296	3.5312		1.7252
H8	2.0943	3.1732	2.5367	0.9999	3.5312	2.3559	1.7252

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.023	C1	N3	H6	123.798
C1	N4	H7	117.023	C1	N4	H8	123.798
O2	C1	N3	122.398	O2	C1	N4	122.398
N3	C1	N4	115.204	H5	N3	H6	119.179
H7	N4	H8	119.179

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.561
2	O	-0.572
3	N	-0.118
4	N	-0.118
5	H	0.074
6	H	0.049
7	H	0.074
8	H	0.049

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	-4.363	4.363
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.113	0.000	0.000
y	0.000	-16.758	0.000
z	0.000	0.000	-24.437

Traceless
	x	y	z
x	-5.515	0.000	0.000
y	0.000	8.517	0.000
z	0.000	0.000	-3.002

Polar
3z²-r²	-6.003
x²-y²	-9.355
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	3.916	0.000	0.000
y	0.000	6.011	0.000
z	0.000	0.000	6.021

<r²> (average value of r²) Å²

<r²>	68.325
(<r²>)^1/2	8.266

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: mPW1PW91/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: mPW1PW91/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)