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 M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-225.190233
Energy at 298.15K	-225.196478
HF Energy	-225.190233
Nuclear repulsion energy	124.072178

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 M06-2X/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3735	3557	47.46
2	A	3618	3446	6.07
3	A	1879	1789	397.96
4	A	1623	1545	2.00
5	A	1184	1128	2.11
6	A	975	928	7.50
7	A	590	562	89.76
8	A	477	455	1.21
9	A	414	394	57.95
10	B	3735	3557	32.94
11	B	3614	3442	60.58
12	B	1629	1552	218.40
13	B	1430	1362	179.42
14	B	1055	1005	15.92
15	B	804	766	73.12
16	B	591	563	85.84
17	B	542	516	199.76
18	B	472	449	99.88

Unscaled Zero Point Vibrational Energy (zpe) 14183.2 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 13508.1 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 M06-2X/6-31G(2df,p)

A	B	C
0.37474	0.34818	0.18219

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.149
O2	0.000	0.000	1.357
N3	0.000	1.155	-0.612
N4	0.000	-1.155	-0.612
H5	0.206	1.982	-0.073
H6	0.435	1.122	-1.520
H7	-0.206	-1.982	-0.073
H8	-0.435	-1.122	-1.520

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2077	1.3835	1.3835	2.0050	2.0579	2.0050	2.0579
O2	1.2077		2.2827	2.2827	2.4529	3.1185	2.4529	3.1185
N3	1.3835	2.2827		2.3110	1.0076	1.0075	3.1899	2.4906
N4	1.3835	2.2827	2.3110		3.1899	2.4906	1.0076	1.0075
H5	2.0050	2.4529	1.0076	3.1899		1.6979	3.9852	3.4843
H6	2.0579	3.1185	1.0075	2.4906	1.6979		3.4843	2.4077
H7	2.0050	2.4529	3.1899	1.0076	3.9852	3.4843		1.6979
H8	2.0579	3.1185	2.4906	1.0075	3.4843	2.4077	1.6979

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.029	C1	N3	H6	117.925
C1	N4	H7	113.029	C1	N4	H8	117.925
O2	C1	N3	123.365	O2	C1	N4	123.365
N3	C1	N4	113.270	H5	N3	H6	114.826
H7	N4	H8	114.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.477
2	O	-0.408
3	N	-0.594
4	N	-0.594
5	H	0.285
6	H	0.274
7	H	0.285
8	H	0.274

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	-3.499	3.499
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.226	3.264	0.000
y	3.264	-17.619	0.000
z	0.000	0.000	-24.371

Traceless
	x	y	z
x	-3.231	3.264	0.000
y	3.264	6.679	0.000
z	0.000	0.000	-3.448

Polar
3z²-r²	-6.896
x²-y²	-6.606
xy	3.264
xz	0.000
yz	0.000

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

	x	y	z
x	2.570	0.182	0.000
y	0.182	4.808	0.000
z	0.000	0.000	4.860

<r²> (average value of r²) Å²

<r²>	67.981
(<r²>)^1/2	8.245

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-225.188517
Energy at 298.15K	-225.194310
HF Energy	-225.188517
Nuclear repulsion energy	124.134446

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 M06-2X/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3588	53.34
2	A'	3644	3471	12.29
3	A'	1867	1778	418.68
4	A'	1634	1556	17.18
5	A'	1180	1124	2.28
6	A'	982	936	10.01
7	A'	794	756	29.72
8	A'	552	526	25.90
9	A'	488	465	27.41
10	A'	413	393	340.97
11	A"	3764	3585	33.95
12	A"	3636	3463	64.40
13	A"	1624	1546	245.70
14	A"	1433	1365	174.50
15	A"	1020	972	13.71
16	A"	582	554	26.59
17	A"	421	401	63.96
18	A"	188	179	46.89

Unscaled Zero Point Vibrational Energy (zpe) 13994.0 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 13327.9 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 M06-2X/6-31G(2df,p)

A	B	C
0.37761	0.34715	0.18178

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.144	0.000
O2	0.037	1.353	0.000
N3	0.037	-0.602	1.159
N4	0.037	-0.602	-1.159
H5	-0.163	-0.070	1.990
H6	-0.277	-1.557	1.158
H7	-0.163	-0.070	-1.990
H8	-0.277	-1.557	-1.158

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2091	1.3788	1.3788	2.0087	2.0772	2.0087	2.0772
O2	1.2091		2.2727	2.2727	2.4544	3.1470	2.4544	3.1470
N3	1.3788	2.2727		2.3188	1.0059	1.0050	3.1999	2.5257
N4	1.3788	2.2727	2.3188		3.1999	2.5257	1.0059	1.0050
H5	2.0087	2.4544	1.0059	3.1999		1.7072	3.9794	3.4826
H6	2.0772	3.1470	1.0050	2.5257	1.7072		3.4826	2.3153
H7	2.0087	2.4544	3.1999	1.0059	3.9794	3.4826		1.7072
H8	2.0772	3.1470	2.5257	1.0050	3.4826	2.3153	1.7072

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.850	C1	N3	H6	120.419
C1	N4	H7	113.850	C1	N4	H8	120.419
O2	C1	N3	122.707	O2	C1	N4	122.707
N3	C1	N4	114.460	H5	N3	H6	116.201
H7	N4	H8	116.201

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.493
2	O	-0.420
3	N	-0.593
4	N	-0.593
5	H	0.287
6	H	0.269
7	H	0.287
8	H	0.269

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

	x	y	z	Total
	-1.587	-3.811	0.000	4.128
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.817	1.654	0.000
y	1.654	-23.814	0.000
z	0.000	0.000	-16.993

Traceless
	x	y	z
x	-4.413	1.654	0.000
y	1.654	-2.910	0.000
z	0.000	0.000	7.323

Polar
3z²-r²	14.646
x²-y²	-1.002
xy	1.654
xz	0.000
yz	0.000

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

	x	y	z
x	2.487	0.139	0.000
y	0.139	4.879	0.000
z	0.000	0.000	4.839

<r²> (average value of r²) Å²

<r²>	68.010
(<r²>)^1/2	8.247

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-225.187768
Energy at 298.15K
HF Energy	-225.187768
Nuclear repulsion energy	124.311456

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 M06-2X/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3816	3635	72.56
2	A₁	3682	3507	9.85
3	A₁	1856	1767	455.04
4	A₁	1621	1544	7.80
5	A₁	1150	1095	0.16
6	A₁	990	943	8.71
7	A₁	485	462	3.28
8	A₂	383	365	0.00
9	A₂	417i	397i	0.00
10	B₁	795	757	10.26
11	B₁	573	545	11.65
12	B₁	312i	297i	440.74
13	B₂	3814	3633	39.63
14	B₂	3673	3498	92.32
15	B₂	1620	1543	322.96
16	B₂	1439	1371	174.98
17	B₂	989	942	7.86
18	B₂	571	544	14.93

Unscaled Zero Point Vibrational Energy (zpe) 13364.0 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 12727.8 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 M06-2X/6-31G(2df,p)

A	B	C
0.37821	0.34966	0.18169

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.145
O2	0.000	1.356
N3	1.153	-0.596
N4	-1.153	-0.596
H5	2.016	-0.086
H6	1.175	-1.598
H7	-2.016	-0.086
H8	-1.175	-1.598

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2112	1.3704	1.3704	2.0295	2.1012	2.0295	2.1012
O2	1.2112		2.2669	2.2669	2.4788	3.1783	2.4788	3.1783
N3	1.3704	2.2669		2.3061	1.0028	1.0017	3.2102	2.5341
N4	1.3704	2.2669	2.3061		3.2102	2.5341	1.0028	1.0017
H5	2.0295	2.4788	1.0028	3.2102		1.7301	4.0328	3.5310
H6	2.1012	3.1783	1.0017	2.5341	1.7301		3.5310	2.3495
H7	2.0295	2.4788	3.2102	1.0028	4.0328	3.5310		1.7301
H8	2.1012	3.1783	2.5341	1.0017	3.5310	2.3495	1.7301

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.712	C1	N3	H6	123.955
C1	N4	H7	116.712	C1	N4	H8	123.955
O2	C1	N3	122.713	O2	C1	N4	122.713
N3	C1	N4	114.575	H5	N3	H6	119.332
H7	N4	H8	119.332

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.516
2	O	-0.434
3	N	-0.603
4	N	-0.603
5	H	0.289
6	H	0.273
7	H	0.289
8	H	0.273

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	-4.176	4.176
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.231	0.000	0.000
y	0.000	-16.146	0.000
z	0.000	0.000	-23.274

Traceless
	x	y	z
x	-5.520	0.000	0.000
y	0.000	8.106	0.000
z	0.000	0.000	-2.586

Polar
3z²-r²	-5.172
x²-y²	-9.084
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	2.411	0.000	0.000
y	0.000	4.845	0.000
z	0.000	0.000	4.870

<r²> (average value of r²) Å²

<r²>	67.886
(<r²>)^1/2	8.239

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: M06-2X/6-31G(2df,p)

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: M06-2X/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)