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*

	hartrees
Energy at 0K	-225.163482
Energy at 298.15K	-225.169735
HF Energy	-225.163482
Nuclear repulsion energy	123.728299

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3716	3519	41.77
2	A	3604	3413	5.45
3	A	1890	1790	414.92
4	A	1660	1572	0.57
5	A	1202	1138	2.17
6	A	979	927	7.74
7	A	627	594	112.89
8	A	479	454	2.78
9	A	407	385	72.17
10	B	3716	3519	34.05
11	B	3600	3409	57.20
12	B	1667	1579	228.08
13	B	1448	1371	201.24
14	B	1074	1017	18.25
15	B	804	761	137.53
16	B	594	562	167.18
17	B	559	529	189.19
18	B	466	442	63.49

Unscaled Zero Point Vibrational Energy (zpe) 14246.1 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 13491.0 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 M06-2X/6-31G*

A	B	C
0.37218	0.34675	0.18137

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.359
N3	0.000	1.159	-0.615
N4	0.000	-1.159	-0.615
H5	0.217	1.979	-0.065
H6	0.482	1.121	-1.504
H7	-0.217	-1.979	-0.065
H8	-0.482	-1.121	-1.504

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2133	1.3866	1.3866	2.0020	2.0520	2.0020	2.0520
O2	1.2133		2.2895	2.2895	2.4477	3.1122	2.4477	3.1122
N3	1.3866	2.2895		2.3181	1.0112	1.0114	3.1934	2.4943
N4	1.3866	2.2895	2.3181		3.1934	2.4943	1.0112	1.0114
H5	2.0020	2.4477	1.0112	3.1934		1.6959	3.9818	3.4887
H6	2.0520	3.1122	1.0114	2.4943	1.6959		3.4887	2.4409
H7	2.0020	2.4477	3.1934	1.0112	3.9818	3.4887		1.6959
H8	2.0520	3.1122	2.4943	1.0114	3.4887	2.4409	1.6959

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.268	C1	N3	H6	116.803
C1	N4	H7	112.268	C1	N4	H8	116.803
O2	C1	N3	123.292	O2	C1	N4	123.292
N3	C1	N4	113.416	H5	N3	H6	113.956
H7	N4	H8	113.956

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.691
2	O	-0.514
3	N	-0.798
4	N	-0.798
5	H	0.363
6	H	0.347
7	H	0.363
8	H	0.347

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	-3.496	3.496
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.396	3.698	0.000
y	3.698	-17.640	0.000
z	0.000	0.000	-24.725

Traceless
	x	y	z
x	-3.213	3.698	0.000
y	3.698	6.921	0.000
z	0.000	0.000	-3.707

Polar
3z²-r²	-7.414
x²-y²	-6.756
xy	3.698
xz	0.000
yz	0.000

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

	x	y	z
x	2.067	0.171	0.000
y	0.171	4.463	0.000
z	0.000	0.000	4.706

<r²> (average value of r²) Å²

<r²>	68.351
(<r²>)^1/2	8.267

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-225.161160
Energy at 298.15K	-225.166916
HF Energy	-225.161160
Nuclear repulsion energy	123.786403

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3750	3551	47.63
2	A'	3634	3442	13.83
3	A'	1876	1777	442.83
4	A'	1669	1581	18.85
5	A'	1196	1132	2.70
6	A'	988	935	9.90
7	A'	783	742	47.39
8	A'	556	526	42.65
9	A'	493	467	54.07
10	A'	424	402	405.90
11	A"	3747	3549	37.52
12	A"	3626	3434	58.84
13	A"	1660	1572	253.43
14	A"	1453	1376	200.23
15	A"	1036	981	14.93
16	A"	582	552	27.21
17	A"	428	405	79.22
18	A"	162	153	46.04

Unscaled Zero Point Vibrational Energy (zpe) 14031.3 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 13287.6 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*

A	B	C
0.37564	0.34533	0.18083

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.142	0.000
O2	0.038	1.357	0.000
N3	0.038	-0.603	1.162
N4	0.038	-0.603	-1.162
H5	-0.159	-0.068	1.995
H6	-0.281	-1.560	1.167
H7	-0.159	-0.068	-1.995
H8	-0.281	-1.560	-1.167

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2155	1.3805	1.3805	2.0128	2.0837	2.0128	2.0837
O2	1.2155		2.2785	2.2785	2.4593	3.1578	2.4593	3.1578
N3	1.3805	2.2785		2.3241	1.0091	1.0087	3.2078	2.5378
N4	1.3805	2.2785	2.3241		3.2078	2.5378	1.0091	1.0087
H5	2.0128	2.4593	1.0091	3.2078		1.7108	3.9895	3.4980
H6	2.0837	3.1578	1.0087	2.5378	1.7108		3.4980	2.3334
H7	2.0128	2.4593	3.2078	1.0091	3.9895	3.4980		1.7108
H8	2.0837	3.1578	2.5378	1.0087	3.4980	2.3334	1.7108

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.861	C1	N3	H6	120.616
C1	N4	H7	113.861	C1	N4	H8	120.616
O2	C1	N3	122.608	O2	C1	N4	122.608
N3	C1	N4	114.646	H5	N3	H6	115.956
H7	N4	H8	115.956

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.717
2	O	-0.528
3	N	-0.801
4	N	-0.801
5	H	0.366
6	H	0.340
7	H	0.366
8	H	0.340

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

	x	y	z	Total
	-1.838	-3.915	0.000	4.325
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.126	1.879	0.000
y	1.879	-23.969	0.000
z	0.000	0.000	-16.920

Traceless
	x	y	z
x	-4.682	1.879	0.000
y	1.879	-2.946	0.000
z	0.000	0.000	7.628

Polar
3z²-r²	15.257
x²-y²	-1.157
xy	1.879
xz	0.000
yz	0.000

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

	x	y	z
x	1.939	0.155	0.000
y	0.155	4.719	0.000
z	0.000	0.000	4.495

<r²> (average value of r²) Å²

<r²>	68.387
(<r²>)^1/2	8.270

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-225.160331
Energy at 298.15K
HF Energy	-225.160331
Nuclear repulsion energy	123.936836

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3793	3592	67.50
2	A₁	3668	3474	10.42
3	A₁	1867	1768	486.54
4	A₁	1652	1564	5.94
5	A₁	1162	1100	0.04
6	A₁	996	944	8.20
7	A₁	486	460	3.13
8	A₂	372	353	0.00
9	A₂	459i	435i	0.00
10	B₁	782	740	16.89
11	B₁	571	541	14.11
12	B₁	337i	320i	599.70
13	B₂	3791	3590	46.36
14	B₂	3660	3466	87.40
15	B₂	1651	1564	340.17
16	B₂	1457	1380	201.89
17	B₂	1000	947	7.25
18	B₂	571	541	14.99

Unscaled Zero Point Vibrational Energy (zpe) 13341.1 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 12634.0 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 M06-2X/6-31G*

A	B	C
0.37594	0.34781	0.18066

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.360
N3	1.156	-0.597
N4	-1.156	-0.597
H5	2.022	-0.085
H6	1.182	-1.603
H7	-2.022	-0.085
H8	-1.182	-1.603

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2171	1.3726	1.3726	2.0350	2.1087	2.0350	2.1087
O2	1.2171		2.2733	2.2733	2.4857	3.1904	2.4857	3.1904
N3	1.3726	2.2733		2.3115	1.0064	1.0059	3.2189	2.5452
N4	1.3726	2.2733	2.3115		3.2189	2.5452	1.0064	1.0059
H5	2.0350	2.4857	1.0064	3.2189		1.7344	4.0443	3.5458
H6	2.1087	3.1904	1.0059	2.5452	1.7344		3.5458	2.3649
H7	2.0350	2.4857	3.2189	1.0064	4.0443	3.5458		1.7344
H8	2.1087	3.1904	2.5452	1.0059	3.5458	2.3649	1.7344

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.771	C1	N3	H6	124.171
C1	N4	H7	116.771	C1	N4	H8	124.171
O2	C1	N3	122.648	O2	C1	N4	122.648
N3	C1	N4	114.704	H5	N3	H6	119.058
H7	N4	H8	119.058

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.762
2	O	-0.544
3	N	-0.828
4	N	-0.828
5	H	0.371
6	H	0.347
7	H	0.371
8	H	0.347

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	-4.318	4.318
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.563	0.000	0.000
y	0.000	-16.025	0.000
z	0.000	0.000	-23.336

Traceless
	x	y	z
x	-5.882	0.000	0.000
y	0.000	8.424	0.000
z	0.000	0.000	-2.542

Polar
3z²-r²	-5.083
x²-y²	-9.537
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	1.822	0.000	0.000
y	0.000	4.472	0.000
z	0.000	0.000	4.677

<r²> (average value of r²) Å²

<r²>	68.265
(<r²>)^1/2	8.262

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: M06-2X/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: M06-2X/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)