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	-225.096179
Energy at 298.15K	-225.102151
HF Energy	-225.096179
Nuclear repulsion energy	123.149492

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	3813	3813	59.94
2	A	3679	3679	10.10
3	A	1787	1787	457.42
4	A	1688	1688	0.07
5	A	1173	1173	1.82
6	A	1004	1004	5.18
7	A	536	536	0.00
8	A	495	495	3.36
9	A	172	172	0.00
10	B	3811	3811	38.93
11	B	3671	3671	84.28
12	B	1675	1675	297.43
13	B	1504	1504	261.63
14	B	1039	1039	6.02
15	B	799	799	213.90
16	B	588	588	266.88
17	B	575	575	14.99
18	B	513	513	455.15

Unscaled Zero Point Vibrational Energy (zpe) 14261.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14261.0 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
0.36882	0.34525	0.17832

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	0.133
O2	0.000	0.000	1.377
N3	0.000	1.160	-0.602
N4	0.000	-1.160	-0.602
H5	0.001	2.025	-0.089
H6	-0.000	1.189	-1.606
H7	-0.001	-2.025	-0.089
H8	0.000	-1.189	-1.606

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2443	1.3733	1.3733	2.0370	2.1062	2.0370	2.1062
O2	1.2443		2.2939	2.2939	2.4997	3.2111	2.4997	3.2111
N3	1.3733	2.2939		2.3209	1.0052	1.0046	3.2264	2.5549
N4	1.3733	2.2939	2.3209		3.2264	2.5549	1.0052	1.0046
H5	2.0370	2.4997	1.0052	3.2264		1.7323	4.0498	3.5539
H6	2.1062	3.2111	1.0046	2.5549	1.7323		3.5539	2.3777
H7	2.0370	2.4997	3.2264	1.0052	4.0498	3.5539		1.7323
H8	2.1062	3.2111	2.5549	1.0046	3.5539	2.3777	1.7323

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.983	C1	N3	H6	123.951
C1	N4	H7	116.983	C1	N4	H8	123.951
O2	C1	N3	122.330	O2	C1	N4	122.330
N3	C1	N4	115.341	H5	N3	H6	119.066
H7	N4	H8	119.066

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.681
2	O	-0.495
3	N	-0.792
4	N	-0.792
5	H	0.362
6	H	0.336
7	H	0.362
8	H	0.336

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	-4.726	4.726
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.911	0.010	0.000
y	0.010	-16.108	0.000
z	0.000	0.000	-24.318

Traceless
	x	y	z
x	-5.698	0.010	0.000
y	0.010	9.007	0.000
z	0.000	0.000	-3.309

Polar
3z²-r²	-6.618
x²-y²	-9.804
xy	0.010
xz	0.000
yz	0.000

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

	x	y	z
x	1.444	0.001	0.000
y	0.001	4.272	0.000
z	0.000	0.000	4.707

<r²> (average value of r²) Å²

<r²>	69.208
(<r²>)^1/2	8.319

Conformer 2 (CS)

Jump to S1C1 S1C3

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

	hartrees
Energy at 0K	-225.096179
Energy at 298.15K	-225.102154
HF Energy	-225.096179
Nuclear repulsion energy	123.146072

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'	3813	3813	59.97
2	A'	3678	3678	10.05
3	A'	1787	1787	457.27
4	A'	1688	1688	0.08
5	A'	1173	1173	1.85
6	A'	1004	1004	5.17
7	A'	799	799	213.90
8	A'	588	588	263.59
9	A'	514	514	458.46
10	A'	495	495	3.36
11	A"	3810	3810	39.01
12	A"	3671	3671	84.34
13	A"	1675	1675	297.50
14	A"	1504	1504	261.38
15	A"	1039	1039	6.05
16	A"	575	575	14.97
17	A"	536	536	0.00
18	A"	173	173	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14261.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14261.3 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 M06-2X/6-31G

A	B	C
0.36883	0.34521	0.17831

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	-0.000	0.133	0.000
O2	0.000	1.377	0.000
N3	-0.000	-0.602	1.161
N4	-0.000	-0.602	-1.161
H5	-0.000	-0.089	2.025
H6	0.000	-1.606	1.189
H7	-0.000	-0.089	-2.025
H8	0.000	-1.606	-1.189

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2444	1.3734	1.3734	2.0370	2.1060	2.0370	2.1060
O2	1.2444		2.2939	2.2939	2.4997	3.2110	2.4997	3.2110
N3	1.3734	2.2939		2.3211	1.0053	1.0046	3.2266	2.5548
N4	1.3734	2.2939	2.3211		3.2266	2.5548	1.0053	1.0046
H5	2.0370	2.4997	1.0053	3.2266		1.7326	4.0500	3.5538
H6	2.1060	3.2110	1.0046	2.5548	1.7326		3.5538	2.3772
H7	2.0370	2.4997	3.2266	1.0053	4.0500	3.5538		1.7326
H8	2.1060	3.2110	2.5548	1.0046	3.5538	2.3772	1.7326

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.984	C1	N3	H6	123.924
C1	N4	H7	116.984	C1	N4	H8	123.924
O2	C1	N3	122.324	O2	C1	N4	122.324
N3	C1	N4	115.353	H5	N3	H6	119.091
H7	N4	H8	119.091

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.681
2	O	-0.495
3	N	-0.792
4	N	-0.792
5	H	0.362
6	H	0.336
7	H	0.362
8	H	0.336

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

	x	y	z	Total
	0.000	-4.727	0.000	4.727
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.912	-0.005	0.000
y	-0.005	-24.319	0.000
z	0.000	0.000	-16.108

Traceless
	x	y	z
x	-5.698	-0.005	0.000
y	-0.005	-3.309	0.000
z	0.000	0.000	9.007

Polar
3z²-r²	18.014
x²-y²	-1.593
xy	-0.005
xz	0.000
yz	0.000

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

	x	y	z
x	1.444	-0.000	0.000
y	-0.000	4.707	0.000
z	0.000	0.000	4.272

<r²> (average value of r²) Å²

<r²>	69.211
(<r²>)^1/2	8.319

Conformer 3 (C2V)

Jump to S1C1 S1C2

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

	hartrees
Energy at 0K	-225.096179
Energy at 298.15K	-225.102152
HF Energy	-225.096179
Nuclear repulsion energy	123.142389

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	3813	3813	59.91
2	A₁	3679	3679	10.06
3	A₁	1787	1787	457.41
4	A₁	1688	1688	0.05
5	A₁	1173	1173	1.82
6	A₁	1004	1004	5.21
7	A₁	495	495	3.36
8	A₂	536	536	0.00
9	A₂	172	172	0.00
10	B₁	799	799	213.44
11	B₁	588	588	263.29
12	B₁	513	513	459.37
13	B₂	3811	3811	39.12
14	B₂	3671	3671	84.27
15	B₂	1675	1675	296.75
16	B₂	1503	1503	261.99
17	B₂	1039	1039	6.09
18	B₂	575	575	14.98

Unscaled Zero Point Vibrational Energy (zpe) 14260.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14260.0 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
0.36887	0.34511	0.17830

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	0.133
O2	0.000	1.377
N3	1.161	-0.602
N4	-1.161	-0.602
H5	2.025	-0.089
H6	1.189	-1.606
H7	-2.025	-0.089
H8	-1.189	-1.606

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2442	1.3735	1.3735	2.0373	2.1060	2.0373	2.1060
O2	1.2442		2.2939	2.2939	2.4999	3.2109	2.4999	3.2109
N3	1.3735	2.2939		2.3215	1.0052	1.0046	3.2270	2.5550
N4	1.3735	2.2939	2.3215		3.2270	2.5550	1.0052	1.0046
H5	2.0373	2.4999	1.0052	3.2270		1.7326	4.0504	3.5539
H6	2.1060	3.2109	1.0046	2.5550	1.7326		3.5539	2.3772
H7	2.0373	2.4999	3.2270	1.0052	4.0504	3.5539		1.7326
H8	2.1060	3.2109	2.5550	1.0046	3.5539	2.3772	1.7326

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.995	C1	N3	H6	123.911
C1	N4	H7	116.995	C1	N4	H8	123.911
O2	C1	N3	122.320	O2	C1	N4	122.320
N3	C1	N4	115.360	H5	N3	H6	119.094
H7	N4	H8	119.094

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.681
2	O	-0.495
3	N	-0.792
4	N	-0.792
5	H	0.362
6	H	0.336
7	H	0.362
8	H	0.336

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	-4.725	4.725
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.912	0.000	0.000
y	0.000	-16.108	0.000
z	0.000	0.000	-24.319

Traceless
	x	y	z
x	-5.699	0.000	0.000
y	0.000	9.007	0.000
z	0.000	0.000	-3.308

Polar
3z²-r²	-6.617
x²-y²	-9.804
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	1.444	0.000	0.000
y	0.000	4.273	0.000
z	0.000	0.000	4.707

<r²> (average value of r²) Å²

<r²>	69.216
(<r²>)^1/2	8.320

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)