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/cc-pVDZ

	hartrees
Energy at 0K	-225.193973
Energy at 298.15K	-225.200222
HF Energy	-225.193973
Nuclear repulsion energy	123.696284

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3699	42.69
2	A	3581	3581	5.53
3	A	1884	1884	418.80
4	A	1601	1601	1.51
5	A	1191	1191	3.09
6	A	977	977	8.18
7	A	628	628	95.58
8	A	480	480	0.48
9	A	394	394	80.38
10	B	3700	3700	34.78
11	B	3578	3578	51.02
12	B	1615	1615	225.65
13	B	1435	1435	168.46
14	B	1068	1068	20.67
15	B	811	811	105.39
16	B	599	599	132.89
17	B	556	556	149.99
18	B	438	438	66.07

Unscaled Zero Point Vibrational Energy (zpe) 14117.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14117.4 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/cc-pVDZ

A	B	C
0.37196	0.34671	0.18154

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

Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.147
O2	0.000	0.000	1.358
N3	0.000	1.160	-0.617
N4	0.000	-1.160	-0.617
H5	0.247	1.974	-0.063
H6	0.504	1.105	-1.496
H7	-0.247	-1.974	-0.063
H8	-0.504	-1.105	-1.496

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2114	1.3886	1.3886	2.0002	2.0430	2.0002	2.0430
O2	1.2114		2.2903	2.2903	2.4447	3.1019	2.4447	3.1019
N3	1.3886	2.2903		2.3196	1.0150	1.0149	3.1917	2.4812
N4	1.3886	2.2903	2.3196		3.1917	2.4812	1.0150	1.0149
H5	2.0002	2.4447	1.0150	3.1917		1.6954	3.9784	3.4780
H6	2.0430	3.1019	1.0149	2.4812	1.6954		3.4780	2.4287
H7	2.0002	2.4447	3.1917	1.0150	3.9784	3.4780		1.6954
H8	2.0430	3.1019	2.4812	1.0149	3.4780	2.4287	1.6954

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.701	C1	N3	H6	115.551
C1	N4	H7	111.701	C1	N4	H8	115.551
O2	C1	N3	123.360	O2	C1	N4	123.360
N3	C1	N4	113.281	H5	N3	H6	113.271
H7	N4	H8	113.271

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.179
2	O	-0.295
3	N	-0.182
4	N	-0.182
5	H	0.125
6	H	0.114
7	H	0.125
8	H	0.114

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	-3.436	3.436
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.012	3.543	0.000
y	3.543	-17.907	0.000
z	0.000	0.000	-24.750

Traceless
	x	y	z
x	-2.684	3.543	0.000
y	3.543	6.474	0.000
z	0.000	0.000	-3.790

Polar
3z²-r²	-7.581
x²-y²	-6.105
xy	3.543
xz	0.000
yz	0.000

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

	x	y	z
x	2.264	0.223	0.000
y	0.223	4.567	0.000
z	0.000	0.000	4.677

<r²> (average value of r²) Å²

<r²>	68.272
(<r²>)^1/2	8.263

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at M06-2X/cc-pVDZ

	hartrees
Energy at 0K	-225.191751
Energy at 298.15K	-225.197693
HF Energy	-225.191751
Nuclear repulsion energy	123.732633

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3731	47.65
2	A'	3610	3610	13.56
3	A'	1871	1871	441.79
4	A'	1611	1611	17.99
5	A'	1184	1184	3.99
6	A'	985	985	9.91
7	A'	793	793	43.18
8	A'	550	550	63.13
9	A'	496	496	101.66
10	A'	454	454	216.26
11	A"	3729	3729	35.74
12	A"	3601	3601	51.04
13	A"	1609	1609	260.07
14	A"	1436	1436	153.53
15	A"	1032	1032	17.27
16	A"	588	588	32.43
17	A"	454	454	96.68
18	A"	232	232	31.21

Unscaled Zero Point Vibrational Energy (zpe) 13983.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13983.1 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/cc-pVDZ

A	B	C
0.37510	0.34518	0.18099

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

Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.143	0.000
O2	0.043	1.356	0.000
N3	0.043	-0.606	1.163
N4	0.043	-0.606	-1.163
H5	-0.186	-0.064	1.988
H6	-0.328	-1.548	1.151
H7	-0.186	-0.064	-1.988
H8	-0.328	-1.548	-1.151

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2132	1.3835	1.3835	2.0083	2.0732	2.0083	2.0732
O2	1.2132		2.2804	2.2804	2.4534	3.1451	2.4534	3.1451
N3	1.3835	2.2804		2.3261	1.0132	1.0122	3.2053	2.5259
N4	1.3835	2.2804	2.3261		3.2053	2.5259	1.0132	1.0122
H5	2.0083	2.4534	1.0132	3.2053		1.7091	3.9755	3.4748
H6	2.0732	3.1451	1.0122	2.5259	1.7091		3.4748	2.3024
H7	2.0083	2.4534	3.2053	1.0132	3.9755	3.4748		1.7091
H8	2.0732	3.1451	2.5259	1.0122	3.4748	2.3024	1.7091

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.935	C1	N3	H6	119.036
C1	N4	H7	112.935	C1	N4	H8	119.036
O2	C1	N3	122.711	O2	C1	N4	122.711
N3	C1	N4	114.410	H5	N3	H6	115.091
H7	N4	H8	115.091

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.186
2	O	-0.305
3	N	-0.172
4	N	-0.172
5	H	0.127
6	H	0.104
7	H	0.127
8	H	0.104

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

	x	y	z	Total
	-1.858	-3.790	0.000	4.221
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.660	1.894	0.000
y	1.894	-24.134	0.000
z	0.000	0.000	-17.294

Traceless
	x	y	z
x	-3.946	1.894	0.000
y	1.894	-3.157	0.000
z	0.000	0.000	7.103

Polar
3z²-r²	14.206
x²-y²	-0.527
xy	1.894
xz	0.000
yz	0.000

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

	x	y	z
x	2.159	0.183	0.000
y	0.183	4.695	0.000
z	0.000	0.000	4.595

<r²> (average value of r²) Å²

<r²>	68.337
(<r²>)^1/2	8.267

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at M06-2X/cc-pVDZ

	hartrees
Energy at 0K	-225.190435
Energy at 298.15K
HF Energy	-225.190435
Nuclear repulsion energy	123.923283

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3790	3790	75.77
2	A₁	3648	3648	8.55
3	A₁	1857	1857	491.80
4	A₁	1586	1586	7.39
5	A₁	1143	1143	0.19
6	A₁	995	995	8.52
7	A₁	484	484	2.78
8	A₂	388	388	0.00
9	A₂	439i	439i	0.00
10	B₁	791	791	8.94
11	B₁	575	575	10.30
12	B₁	344i	344i	449.62
13	B₂	3787	3787	42.45
14	B₂	3640	3640	89.49
15	B₂	1605	1605	386.33
16	B₂	1436	1436	125.66
17	B₂	987	987	7.83
18	B₂	575	575	14.82

Unscaled Zero Point Vibrational Energy (zpe) 13252.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13252.5 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/cc-pVDZ

A	B	C
0.37582	0.34809	0.18071

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

Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.144
O2	0.000	1.360
N3	1.156	-0.598
N4	-1.156	-0.598
H5	2.024	-0.083
H6	1.174	-1.605
H7	-2.024	-0.083
H8	-1.174	-1.605

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2158	1.3731	1.3731	2.0365	2.1070	2.0365	2.1070
O2	1.2158		2.2732	2.2732	2.4857	3.1893	2.4857	3.1893
N3	1.3731	2.2732		2.3110	1.0092	1.0078	3.2206	2.5384
N4	1.3731	2.2732	2.3110		3.2206	2.5384	1.0092	1.0078
H5	2.0365	2.4857	1.0092	3.2206		1.7430	4.0475	3.5418
H6	2.1070	3.1893	1.0078	2.5384	1.7430		3.5418	2.3486
H7	2.0365	2.4857	3.2206	1.0092	4.0475	3.5418		1.7430
H8	2.1070	3.1893	2.5384	1.0078	3.5418	2.3486	1.7430

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.662	C1	N3	H6	123.765
C1	N4	H7	116.662	C1	N4	H8	123.765
O2	C1	N3	122.697	O2	C1	N4	122.697
N3	C1	N4	114.607	H5	N3	H6	119.574
H7	N4	H8	119.574

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.204
2	O	-0.318
3	N	-0.173
4	N	-0.173
5	H	0.127
6	H	0.103
7	H	0.127
8	H	0.103

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	-4.288	4.288
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.193	0.000	0.000
y	0.000	-16.209	0.000
z	0.000	0.000	-23.412

Traceless
	x	y	z
x	-5.383	0.000	0.000
y	0.000	8.094	0.000
z	0.000	0.000	-2.711

Polar
3z²-r²	-5.423
x²-y²	-8.985
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	2.025	0.000	0.000
y	0.000	4.584	0.000
z	0.000	0.000	4.684

<r²> (average value of r²) Å²

<r²>	68.224
(<r²>)^1/2	8.260

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: M06-2X/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)