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 LSDA/aug-cc-pVDZ

	hartrees
Energy at 0K	-224.151758
Energy at 298.15K	-224.157663
HF Energy	-224.151758
Nuclear repulsion energy	123.681172

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 LSDA/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3621	3580	48.10
2	A	3495	3455	3.36
3	A	1775	1755	412.19
4	A	1532	1514	1.57
5	A	1114	1101	1.35
6	A	965	954	7.62
7	A	465	459	23.69
8	A	453	448	0.44
9	A	330	327	68.19
10	B	3621	3580	48.01
11	B	3488	3448	53.97
12	B	1552	1534	323.67
13	B	1400	1385	97.70
14	B	985	974	11.80
15	B	751	742	23.12
16	B	557	551	49.85
17	B	520	514	55.39
18	B	387	382	288.82

Unscaled Zero Point Vibrational Energy (zpe) 13503.9 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 13351.3 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 LSDA/aug-cc-pVDZ

A	B	C
0.37373	0.34766	0.18126

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.136
O2	0.000	0.000	1.361
N3	0.000	1.156	-0.606
N4	0.000	-1.156	-0.606
H5	0.169	1.997	-0.056
H6	0.378	1.151	-1.553
H7	-0.169	-1.997	-0.056
H8	-0.378	-1.151	-1.553

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2251	1.3734	1.3734	2.0136	2.0781	2.0136	2.0781
O2	1.2251		2.2812	2.2812	2.4545	3.1553	2.4545	3.1553
N3	1.3734	2.2812		2.3122	1.0193	1.0196	3.2055	2.5224
N4	1.3734	2.2812	2.3122		3.2055	2.5224	1.0193	1.0196
H5	2.0136	2.4545	1.0193	3.2055		1.7323	4.0090	3.5289
H6	2.0781	3.1553	1.0196	2.5224	1.7323		3.5289	2.4231
H7	2.0136	2.4545	3.2055	1.0193	4.0090	3.5289		1.7323
H8	2.0781	3.1553	2.5224	1.0196	3.5289	2.4231	1.7323

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.792	C1	N3	H6	119.818
C1	N4	H7	113.792	C1	N4	H8	119.818
O2	C1	N3	122.673	O2	C1	N4	122.673
N3	C1	N4	114.654	H5	N3	H6	116.342
H7	N4	H8	116.342

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.449
2	O	-0.402
3	N	0.075
4	N	0.075
5	H	-0.009
6	H	-0.089
7	H	-0.009
8	H	-0.089

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	-3.967	3.967
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.928	2.710	0.000
y	2.710	-17.777	0.000
z	0.000	0.000	-25.464

Traceless
	x	y	z
x	-4.308	2.710	0.000
y	2.710	7.919	0.000
z	0.000	0.000	-3.612

Polar
3z²-r²	-7.224
x²-y²	-8.151
xy	2.710
xz	0.000
yz	0.000

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

	x	y	z
x	4.140	0.092	0.000
y	0.092	6.468	0.000
z	0.000	0.000	6.455

<r²> (average value of r²) Å²

<r²>	68.973
(<r²>)^1/2	8.305

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at LSDA/aug-cc-pVDZ

	hartrees
Energy at 0K	-224.151064
Energy at 298.15K
HF Energy	-224.151064
Nuclear repulsion energy	123.755867

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 LSDA/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3665	3623	56.68
2	A'	3527	3487	4.87
3	A'	1765	1745	445.08
4	A'	1533	1515	3.70
5	A'	1094	1081	0.11
6	A'	971	960	5.66
7	A'	753	744	3.25
8	A'	563	556	9.94
9	A'	453	448	3.80
10	A'	63	62	404.12
11	A"	3663	3621	58.97
12	A"	3517	3477	66.94
13	A"	1559	1542	405.53
14	A"	1402	1386	69.98
15	A"	940	929	6.63
16	A"	540	534	15.17
17	A"	373	369	0.00
18	A"	248i	246i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13064.7 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 12917.1 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 LSDA/aug-cc-pVDZ

A	B	C
0.37618	0.34743	0.18062

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.134	0.000
O2	-0.000	1.361	0.000
N3	-0.000	-0.595	1.156
N4	-0.000	-0.595	-1.156
H5	0.000	-0.067	2.024
H6	0.000	-1.611	1.189
H7	0.000	-0.067	-2.024
H8	0.000	-1.611	-1.189

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2270	1.3665	1.3665	2.0340	2.1115	2.0340	2.1115
O2	1.2270		2.2720	2.2720	2.4769	3.2009	2.4769	3.2009
N3	1.3665	2.2720		2.3116	1.0163	1.0164	3.2234	2.5555
N4	1.3665	2.2720	2.3116		3.2234	2.5555	1.0163	1.0164
H5	2.0340	2.4769	1.0163	3.2234		1.7554	4.0481	3.5649
H6	2.1115	3.2009	1.0164	2.5555	1.7554		3.5649	2.3783
H7	2.0340	2.4769	3.2234	1.0163	4.0481	3.5649		1.7554
H8	2.1115	3.2009	2.5555	1.0164	3.5649	2.3783	1.7554

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.441	C1	N3	H6	124.121
C1	N4	H7	116.441	C1	N4	H8	124.121
O2	C1	N3	122.241	O2	C1	N4	122.241
N3	C1	N4	115.518	H5	N3	H6	119.437
H7	N4	H8	119.437

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.524
2	O	-0.422
3	N	0.096
4	N	0.096
5	H	-0.037
6	H	-0.110
7	H	-0.037
8	H	-0.110

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

	x	y	z	Total
	0.002	-4.380	0.000	4.380
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.681	-0.001	0.000
y	-0.001	-24.719	0.000
z	0.000	0.000	-16.935

Traceless
	x	y	z
x	-5.855	-0.001	0.000
y	-0.001	-2.911	0.000
z	0.000	0.000	8.765

Polar
3z²-r²	17.530
x²-y²	-1.963
xy	-0.001
xz	0.000
yz	0.000

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

	x	y	z
x	4.129	0.000	0.000
y	0.000	6.475	0.000
z	0.000	0.000	6.499

<r²> (average value of r²) Å²

<r²>	69.032
(<r²>)^1/2	8.309

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at LSDA/aug-cc-pVDZ

	hartrees
Energy at 0K	-224.151064
Energy at 298.15K
HF Energy	-224.151064
Nuclear repulsion energy	123.757159

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 LSDA/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3665	3624	56.68
2	A₁	3527	3487	4.87
3	A₁	1765	1745	445.11
4	A₁	1533	1515	3.72
5	A₁	1094	1081	0.11
6	A₁	971	960	5.65
7	A₁	453	448	3.80
8	A₂	373	369	0.00
9	A₂	249i	246i	0.00
10	B₁	753	744	3.26
11	B₁	563	556	9.91
12	B₁	62	61	404.15
13	B₂	3663	3621	59.01
14	B₂	3517	3477	66.95
15	B₂	1559	1542	405.61
16	B₂	1402	1386	69.81
17	B₂	940	929	6.63
18	B₂	540	534	15.16

Unscaled Zero Point Vibrational Energy (zpe) 13064.3 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 12916.7 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 LSDA/aug-cc-pVDZ

A	B	C
0.37617	0.34746	0.18062

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.134
O2	0.000	1.361
N3	1.156	-0.595
N4	-1.156	-0.595
H5	2.024	-0.067
H6	1.189	-1.611
H7	-2.024	-0.067
H8	-1.189	-1.611

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2270	1.3665	1.3665	2.0340	2.1114	2.0340	2.1114
O2	1.2270		2.2720	2.2720	2.4770	3.2009	2.4770	3.2009
N3	1.3665	2.2720		2.3115	1.0163	1.0164	3.2234	2.5552
N4	1.3665	2.2720	2.3115		3.2234	2.5552	1.0163	1.0164
H5	2.0340	2.4770	1.0163	3.2234		1.7554	4.0481	3.5646
H6	2.1114	3.2009	1.0164	2.5552	1.7554		3.5646	2.3777
H7	2.0340	2.4770	3.2234	1.0163	4.0481	3.5646		1.7554
H8	2.1114	3.2009	2.5552	1.0164	3.5646	2.3777	1.7554

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.446	C1	N3	H6	124.107
C1	N4	H7	116.446	C1	N4	H8	124.107
O2	C1	N3	122.243	O2	C1	N4	122.243
N3	C1	N4	115.514	H5	N3	H6	119.447
H7	N4	H8	119.447

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.524
2	O	-0.422
3	N	0.096
4	N	0.096
5	H	-0.037
6	H	-0.110
7	H	-0.037
8	H	-0.110

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	-4.380	4.380
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.681	0.000	0.000
y	0.000	-16.935	0.000
z	0.000	0.000	-24.719

Traceless
	x	y	z
x	-5.854	0.000	0.000
y	0.000	8.765	0.000
z	0.000	0.000	-2.911

Polar
3z²-r²	-5.822
x²-y²	-9.746
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	4.129	0.000	0.000
y	0.000	6.498	0.000
z	0.000	0.000	6.474

<r²> (average value of r²) Å²

<r²>	69.030
(<r²>)^1/2	8.308

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: LSDA/aug-cc-pVDZ

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: LSDA/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)