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/6-311G*

	hartrees
Energy at 0K	-225.231687
Energy at 298.15K	-225.237959
HF Energy	-225.231687
Nuclear repulsion energy	123.994037

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3728	3728	35.76
2	A	3619	3619	3.49
3	A	1875	1875	461.75
4	A	1675	1675	0.16
5	A	1205	1205	3.12
6	A	974	974	9.09
7	A	610	610	112.67
8	A	482	482	3.07
9	A	410	410	72.24
10	B	3729	3729	23.78
11	B	3615	3615	51.35
12	B	1679	1679	230.76
13	B	1439	1439	217.83
14	B	1074	1074	22.44
15	B	808	808	108.15
16	B	594	594	112.02
17	B	556	556	233.61
18	B	471	471	89.21

Unscaled Zero Point Vibrational Energy (zpe) 14270.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14270.4 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 M06-2X/6-311G*

A	B	C
0.37441	0.34743	0.18198

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.355
N3	0.000	1.157	-0.613
N4	0.000	-1.157	-0.613
H5	0.201	1.982	-0.069
H6	0.472	1.125	-1.504
H7	-0.201	-1.982	-0.069
H8	-0.472	-1.125	-1.504

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2072	1.3853	1.3853	2.0038	2.0533	2.0038	2.0533
O2	1.2072		2.2834	2.2834	2.4487	3.1082	2.4487	3.1082
N3	1.3853	2.2834		2.3150	1.0081	1.0083	3.1925	2.4952
N4	1.3853	2.2834	2.3150		3.1925	2.4952	1.0081	1.0083
H5	2.0038	2.4487	1.0081	3.1925		1.6929	3.9841	3.4878
H6	2.0533	3.1082	1.0083	2.4952	1.6929		3.4878	2.4400
H7	2.0038	2.4487	3.1925	1.0081	3.9841	3.4878		1.6929
H8	2.0533	3.1082	2.4952	1.0083	3.4878	2.4400	1.6929

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.749	C1	N3	H6	117.280
C1	N4	H7	112.749	C1	N4	H8	117.280
O2	C1	N3	123.323	O2	C1	N4	123.323
N3	C1	N4	113.353	H5	N3	H6	114.185
H7	N4	H8	114.185

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.618
2	O	-0.410
3	N	-0.818
4	N	-0.818
5	H	0.365
6	H	0.349
7	H	0.365
8	H	0.349

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	-3.581	3.581
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.814	3.544	0.000
y	3.544	-17.745	0.000
z	0.000	0.000	-25.044

Traceless
	x	y	z
x	-3.420	3.544	0.000
y	3.544	7.184	0.000
z	0.000	0.000	-3.765

Polar
3z²-r²	-7.530
x²-y²	-7.069
xy	3.544
xz	0.000
yz	0.000

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

	x	y	z
x	2.438	0.150	0.000
y	0.150	4.595	0.000
z	0.000	0.000	4.836

<r²> (average value of r²) Å²

<r²>	68.361
(<r²>)^1/2	8.268

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-225.229503
Energy at 298.15K
HF Energy	-225.229503
Nuclear repulsion energy	124.061144

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3762	3762	40.29
2	A'	3644	3644	11.96
3	A'	1860	1860	499.33
4	A'	1680	1680	14.98
5	A'	1194	1194	2.64
6	A'	982	982	11.31
7	A'	790	790	32.78
8	A'	562	562	33.71
9	A'	490	490	17.16
10	A'	382	382	456.14
11	A"	3760	3760	32.09
12	A"	3635	3635	50.38
13	A"	1667	1667	256.13
14	A"	1444	1444	226.12
15	A"	1029	1029	17.86
16	A"	584	584	24.40
17	A"	414	414	56.88
18	A"	20i	20i	50.89

Unscaled Zero Point Vibrational Energy (zpe) 13929.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13929.7 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 M06-2X/6-311G*

A	B	C
0.37771	0.34635	0.18143

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.144	0.000
O2	0.034	1.353	0.000
N3	0.034	-0.601	1.160
N4	0.034	-0.601	-1.160
H5	-0.146	-0.075	1.998
H6	-0.254	-1.564	1.168
H7	-0.146	-0.075	-1.998
H8	-0.254	-1.564	-1.168

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2092	1.3789	1.3789	2.0161	2.0862	2.0161	2.0862
O2	1.2092		2.2724	2.2724	2.4624	3.1557	2.4624	3.1557
N3	1.3789	2.2724		2.3199	1.0060	1.0056	3.2068	2.5357
N4	1.3789	2.2724	2.3199		3.2068	2.5357	1.0060	1.0056
H5	2.0161	2.4624	1.0060	3.2068		1.7091	3.9965	3.5008
H6	2.0862	3.1557	1.0056	2.5357	1.7091		3.5008	2.3357
H7	2.0161	2.4624	3.2068	1.0060	3.9965	3.5008		1.7091
H8	2.0862	3.1557	2.5357	1.0056	3.5008	2.3357	1.7091

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.519	C1	N3	H6	121.272
C1	N4	H7	114.519	C1	N4	H8	121.272
O2	C1	N3	122.676	O2	C1	N4	122.676
N3	C1	N4	114.538	H5	N3	H6	116.335
H7	N4	H8	116.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.657
2	O	-0.424
3	N	-0.831
4	N	-0.831
5	H	0.370
6	H	0.344
7	H	0.370
8	H	0.344

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

	x	y	z	Total
	-1.645	-4.048	0.000	4.369
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.558	1.728	0.000
y	1.728	-24.196	0.000
z	0.000	0.000	-17.018

Traceless
	x	y	z
x	-4.951	1.728	0.000
y	1.728	-2.908	0.000
z	0.000	0.000	7.859

Polar
3z²-r²	15.718
x²-y²	-1.363
xy	1.728
xz	0.000
yz	0.000

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

	x	y	z
x	2.346	0.113	0.000
y	0.113	4.806	0.000
z	0.000	0.000	4.614

<r²> (average value of r²) Å²

<r²>	68.382
(<r²>)^1/2	8.269

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-225.229011
Energy at 298.15K
HF Energy	-225.229011
Nuclear repulsion energy	124.184173

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3809	3809	56.71
2	A₁	3681	3681	7.67
3	A₁	1850	1850	539.79
4	A₁	1665	1665	2.64
5	A₁	1168	1168	0.17
6	A₁	990	990	9.96
7	A₁	489	489	2.99
8	A₂	371	371	0.00
9	A₂	424i	424i	0.00
10	B₁	793	793	13.80
11	B₁	572	572	13.74
12	B₁	278i	278i	577.14
13	B₂	3806	3806	34.67
14	B₂	3672	3672	75.09
15	B₂	1659	1659	321.38
16	B₂	1448	1448	235.89
17	B₂	1003	1003	10.28
18	B₂	576	576	15.12

Unscaled Zero Point Vibrational Energy (zpe) 13424.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13424.8 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/6-311G*

A	B	C
0.37812	0.34827	0.18129

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.145
O2	0.000	1.356
N3	1.155	-0.596
N4	-1.155	-0.596
H5	2.021	-0.087
H6	1.181	-1.599
H7	-2.021	-0.087
H8	-1.181	-1.599

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2111	1.3721	1.3721	2.0339	2.1060	2.0339	2.1060
O2	1.2111		2.2679	2.2679	2.4831	3.1820	2.4831	3.1820
N3	1.3721	2.2679		2.3100	1.0038	1.0032	3.2160	2.5424
N4	1.3721	2.2679	2.3100		3.2160	2.5424	1.0038	1.0032
H5	2.0339	2.4831	1.0038	3.2160		1.7287	4.0411	3.5405
H6	2.1060	3.1820	1.0032	2.5424	1.7287		3.5405	2.3625
H7	2.0339	2.4831	3.2160	1.0038	4.0411	3.5405		1.7287
H8	2.1060	3.1820	2.5424	1.0032	3.5405	2.3625	1.7287

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.898	C1	N3	H6	124.168
C1	N4	H7	116.898	C1	N4	H8	124.168
O2	C1	N3	122.671	O2	C1	N4	122.671
N3	C1	N4	114.659	H5	N3	H6	118.934
H7	N4	H8	118.934

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.710
2	O	-0.437
3	N	-0.872
4	N	-0.872
5	H	0.380
6	H	0.355
7	H	0.380
8	H	0.355

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	-4.387	4.387
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.930	0.000	0.000
y	0.000	-16.263	0.000
z	0.000	0.000	-23.680

Traceless
	x	y	z
x	-5.958	0.000	0.000
y	0.000	8.542	0.000
z	0.000	0.000	-2.583

Polar
3z²-r²	-5.167
x²-y²	-9.667
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	2.273	0.000	0.000
y	0.000	4.596	0.000
z	0.000	0.000	4.746

<r²> (average value of r²) Å²

<r²>	68.279
(<r²>)^1/2	8.263

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: M06-2X/6-311G*

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/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)