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	-225.242182
Energy at 298.15K	-225.248440
HF Energy	-225.242182
Nuclear repulsion energy	124.024635

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	50.03
2	A	3616	3616	5.17
3	A	1870	1870	459.06
4	A	1633	1633	1.36
5	A	1190	1190	2.86
6	A	974	974	9.59
7	A	591	591	97.26
8	A	482	482	1.54
9	A	409	409	67.38
10	B	3729	3729	30.09
11	B	3611	3611	64.94
12	B	1640	1640	238.50
13	B	1431	1431	205.96
14	B	1060	1060	21.48
15	B	803	803	88.75
16	B	593	593	76.30
17	B	547	547	227.42
18	B	469	469	108.12

Unscaled Zero Point Vibrational Energy (zpe) 14187.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14187.4 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
0.37468	0.34772	0.18204

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	1.158	-0.612
N4	0.000	-1.158	-0.612
H5	0.205	1.982	-0.069
H6	0.458	1.121	-1.510
H7	-0.205	-1.982	-0.069
H8	-0.458	-1.121	-1.510

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2074	1.3845	1.3845	2.0041	2.0522	2.0041	2.0522
O2	1.2074		2.2823	2.2823	2.4488	3.1098	2.4488	3.1098
N3	1.3845	2.2823		2.3151	1.0082	1.0081	3.1926	2.4911
N4	1.3845	2.2823	2.3151		3.1926	2.4911	1.0082	1.0081
H5	2.0041	2.4488	1.0082	3.1926		1.6973	3.9847	3.4844
H6	2.0522	3.1098	1.0081	2.4911	1.6973		3.4844	2.4212
H7	2.0041	2.4488	3.1926	1.0082	3.9847	3.4844		1.6973
H8	2.0522	3.1098	2.4911	1.0081	3.4844	2.4212	1.6973

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.823	C1	N3	H6	117.254
C1	N4	H7	112.823	C1	N4	H8	117.254
O2	C1	N3	123.272	O2	C1	N4	123.272
N3	C1	N4	113.455	H5	N3	H6	114.651
H7	N4	H8	114.651

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.495
2	O	-0.410
3	N	-0.533
4	N	-0.533
5	H	0.253
6	H	0.237
7	H	0.253
8	H	0.237

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	-3.610	3.610
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.676	3.341	0.000
y	3.341	-17.791	0.000
z	0.000	0.000	-25.004

Traceless
	x	y	z
x	-3.278	3.341	0.000
y	3.341	7.049	0.000
z	0.000	0.000	-3.771

Polar
3z²-r²	-7.542
x²-y²	-6.885
xy	3.341
xz	0.000
yz	0.000

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

	x	y	z
x	2.516	0.158	0.000
y	0.158	4.684	0.000
z	0.000	0.000	4.895

<r²> (average value of r²) Å²

<r²>	68.305
(<r²>)^1/2	8.265

Conformer 2 (CS)

Jump to S1C1 S1C3

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

	hartrees
Energy at 0K	-225.240314
Energy at 298.15K	-225.245932
HF Energy	-225.240314
Nuclear repulsion energy	124.084979

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'	3761	3761	56.63
2	A'	3640	3640	14.42
3	A'	1856	1856	491.82
4	A'	1640	1640	15.29
5	A'	1180	1180	2.63
6	A'	981	981	11.46
7	A'	789	789	30.65
8	A'	556	556	32.30
9	A'	488	488	13.80
10	A'	382	382	410.52
11	A"	3759	3759	37.46
12	A"	3631	3631	64.87
13	A"	1632	1632	272.34
14	A"	1434	1434	205.54
15	A"	1020	1020	17.09
16	A"	585	585	24.04
17	A"	417	417	50.45
18	A"	95	95	43.79

Unscaled Zero Point Vibrational Energy (zpe) 13922.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13922.2 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
0.37754	0.34685	0.18152

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	1.159
N4	0.034	-0.601	-1.159
H5	-0.146	-0.074	1.997
H6	-0.254	-1.565	1.161
H7	-0.146	-0.074	-1.997
H8	-0.254	-1.565	-1.161

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2092	1.3787	1.3787	2.0153	2.0828	2.0153	2.0828
O2	1.2092		2.2725	2.2725	2.4616	3.1537	2.4616	3.1537
N3	1.3787	2.2725		2.3189	1.0062	1.0055	3.2057	2.5292
N4	1.3787	2.2725	2.3189		3.2057	2.5292	1.0062	1.0055
H5	2.0153	2.4616	1.0062	3.2057		1.7125	3.9949	3.4944
H6	2.0828	3.1537	1.0055	2.5292	1.7125		3.4944	2.3225
H7	2.0153	2.4616	3.2057	1.0062	3.9949	3.4944		1.7125
H8	2.0828	3.1537	2.5292	1.0055	3.4944	2.3225	1.7125

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.445	C1	N3	H6	120.962
C1	N4	H7	114.445	C1	N4	H8	120.962
O2	C1	N3	122.702	O2	C1	N4	122.702
N3	C1	N4	114.486	H5	N3	H6	116.692
H7	N4	H8	116.692

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.519
2	O	-0.421
3	N	-0.537
4	N	-0.537
5	H	0.258
6	H	0.230
7	H	0.258
8	H	0.230

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

	x	y	z	Total
	-1.547	-4.021	0.000	4.308
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.343	1.628	0.000
y	1.628	-24.265	0.000
z	0.000	0.000	-17.138

Traceless
	x	y	z
x	-4.641	1.628	0.000
y	1.628	-3.025	0.000
z	0.000	0.000	7.666

Polar
3z²-r²	15.331
x²-y²	-1.077
xy	1.628
xz	0.000
yz	0.000

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

	x	y	z
x	2.433	0.116	0.000
y	0.116	4.871	0.000
z	0.000	0.000	4.695

<r²> (average value of r²) Å²

<r²>	68.335
(<r²>)^1/2	8.266

Conformer 3 (C2V)

Jump to S1C1 S1C2

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

	hartrees
Energy at 0K	-225.239806
Energy at 298.15K
HF Energy	-225.239806
Nuclear repulsion energy	124.199320

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	3808	3808	77.42
2	A₁	3677	3677	9.63
3	A₁	1847	1847	531.08
4	A₁	1629	1629	5.13
5	A₁	1156	1156	0.18
6	A₁	988	988	10.27
7	A₁	489	489	2.72
8	A₂	373	373	0.00
9	A₂	409i	409i	0.00
10	B₁	789	789	10.99
11	B₁	566	566	13.01
12	B₁	279i	279i	498.10
13	B₂	3806	3806	39.50
14	B₂	3668	3668	92.70
15	B₂	1628	1628	338.48
16	B₂	1438	1438	209.55
17	B₂	995	995	9.83
18	B₂	577	577	15.30

Unscaled Zero Point Vibrational Energy (zpe) 13372.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13372.6 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/6-311G**

A	B	C
0.37797	0.34862	0.18135

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	2.019	-0.086
H6	1.176	-1.599
H7	-2.019	-0.086
H8	-1.176	-1.599

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2111	1.3722	1.3722	2.0326	2.1034	2.0326	2.1034
O2	1.2111		2.2682	2.2682	2.4814	3.1804	2.4814	3.1804
N3	1.3722	2.2682		2.3096	1.0040	1.0030	3.2150	2.5374
N4	1.3722	2.2682	2.3096		3.2150	2.5374	1.0040	1.0030
H5	2.0326	2.4814	1.0040	3.2150		1.7322	4.0389	3.5356
H6	2.1034	3.1804	1.0030	2.5374	1.7322		3.5356	2.3521
H7	2.0326	2.4814	3.2150	1.0040	4.0389	3.5356		1.7322
H8	2.1034	3.1804	2.5374	1.0030	3.5356	2.3521	1.7322

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.763	C1	N3	H6	123.906
C1	N4	H7	116.763	C1	N4	H8	123.906
O2	C1	N3	122.691	O2	C1	N4	122.691
N3	C1	N4	114.617	H5	N3	H6	119.331
H7	N4	H8	119.331

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.558
2	O	-0.430
3	N	-0.569
4	N	-0.569
5	H	0.266
6	H	0.239
7	H	0.266
8	H	0.239

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	-4.340	4.340
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.696	0.000	0.000
y	0.000	-16.446	0.000
z	0.000	0.000	-23.785

Traceless
	x	y	z
x	-5.580	0.000	0.000
y	0.000	8.294	0.000
z	0.000	0.000	-2.714

Polar
3z²-r²	-5.429
x²-y²	-9.250
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	2.366	0.000	0.000
y	0.000	4.672	0.000
z	0.000	0.000	4.815

<r²> (average value of r²) Å²

<r²>	68.258
(<r²>)^1/2	8.262

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)