CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS Os out of place	¹A^'
1	2	no	CS Os in plane	¹A^'

Conformer 1 (CS Os out of place)

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Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-244.785009
Energy at 298.15K
HF Energy	-244.552473
Nuclear repulsion energy	124.247474

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 B2PLYP=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3233	3067	1.85	46.63	0.73	0.85
2	A'	3133	2973	1.19	93.33	0.02	0.04
3	A'	1522	1444	10.46	12.50	0.75	0.86
4	A'	1450	1375	0.66	2.70	0.74	0.85
5	A'	1417	1344	80.83	6.06	0.37	0.54
6	A'	1161	1101	0.82	1.66	0.74	0.85
7	A'	929	881	7.65	10.67	0.10	0.18
8	A'	665	631	24.53	6.27	0.52	0.68
9	A'	602	571	5.40	1.78	0.72	0.84
10	A"	3261	3094	0.55	41.88	0.75	0.86
11	A"	1667	1582	180.64	3.49	0.75	0.86
12	A"	1511	1434	35.60	14.21	0.75	0.86
13	A"	1133	1075	8.13	6.79	0.75	0.86
14	A"	481	456	0.53	1.29	0.75	0.86
15	A"	15i	14i	0.05	0.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11075.2 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 10507.0 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.40281	0.35142	0.19463

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.323	0.000
N2	-0.013	0.170	0.000
H3	1.047	-1.631	0.000
H4	-0.496	-1.662	0.905
H5	-0.496	-1.662	-0.905
O6	0.001	0.731	-1.098
O7	0.001	0.731	1.098

Atom - Atom Distances (Å)

	C1	N2	H3	H4	H5	O6	O7
C1		1.4931	1.0899	1.0865	1.0865	2.3295	2.3295
N2	1.4931		2.0895	2.0996	2.0996	1.2336	1.2336
H3	1.0899	2.0895		1.7886	1.7886	2.8070	2.8070
H4	1.0865	2.0996	1.7886		1.8092	3.1602	2.4520
H5	1.0865	2.0996	1.7886	1.8092		2.4520	3.1602
O6	2.3295	1.2336	2.8070	3.1602	2.4520		2.1969
O7	2.3295	1.2336	2.8070	2.4520	3.1602	2.1969

picture of Methane, nitro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.050	C1	N2	O7	117.050
N2	C1	H3	106.945	N2	C1	H4	107.925
N2	C1	H5	107.925	H3	C1	H4	110.535
H3	C1	H5	110.535	H4	C1	H5	112.735
O6	N2	O7	125.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.344
2	N	0.422
3	H	0.217
4	H	0.210
5	H	0.210
6	O	-0.357
7	O	-0.357

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

	x	y	z	Total
	0.042	-3.469	0.000	3.469
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.392	-0.107	0.003
y	-0.107	-21.901	-0.001
z	0.003	-0.001	-26.055

Traceless
	x	y	z
x	2.586	-0.107	0.003
y	-0.107	1.822	-0.001
z	0.003	-0.001	-4.409

Polar
3z²-r²	-8.817
x²-y²	0.509
xy	-0.107
xz	0.003
yz	-0.001

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

	x	y	z
x	2.497	-0.024	-0.001
y	-0.024	3.780	-0.001
z	-0.001	-0.001	4.789

<r²> (average value of r²) Å²

<r²>	64.412
(<r²>)^1/2	8.026

Conformer 2 (CS Os in plane)

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Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-244.785003
Energy at 298.15K
HF Energy	-244.552463
Nuclear repulsion energy	124.250819

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 B2PLYP=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3260	3093	1.25	40.70	0.75	0.86
2	A'	3133	2972	1.33	92.94	0.01	0.03
3	A'	1667	1582	181.08	3.44	0.75	0.85
4	A'	1512	1435	34.81	13.92	0.75	0.86
5	A'	1450	1375	0.92	2.78	0.74	0.85
6	A'	1417	1345	80.92	6.09	0.37	0.54
7	A'	1134	1075	7.98	6.89	0.73	0.85
8	A'	929	881	7.55	10.60	0.09	0.17
9	A'	661	627	26.49	6.40	0.52	0.69
10	A'	478	454	0.75	1.39	0.75	0.86
11	A"	3230	3064	0.95	48.34	0.75	0.86
12	A"	1523	1444	10.80	13.06	0.75	0.86
13	A"	1159	1100	0.58	1.60	0.75	0.86
14	A"	611	580	3.67	1.62	0.75	0.86
15	A"	25	24	0.14	0.22	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11094.0 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 10524.8 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.40297	0.35137	0.19463

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.042	-1.322	0.000
N2	0.000	0.170	0.000
H3	1.082	-1.634	0.000
H4	-0.486	-1.660	0.890
H5	-0.486	-1.660	-0.890
O6	1.075	0.775	0.000
O7	-1.120	0.686	0.000

Atom - Atom Distances (Å)

	C1	N2	H3	H4	H5	O6	O7
C1		1.4929	1.0858	1.0888	1.0888	2.3378	2.3204
N2	1.4929		2.1038	2.0924	2.0924	1.2336	1.2335
H3	1.0858	2.1038		1.8032	1.8032	2.4091	3.1990
H4	1.0888	2.0924	1.8032		1.7807	3.0263	2.5884
H5	1.0888	2.0924	1.8032	1.7807		3.0263	2.5884
O6	2.3378	1.2336	2.4091	3.0263	3.0263		2.1973
O7	2.3204	1.2335	3.1990	2.5884	2.5884	2.1973

picture of Methane, nitro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.752	C1	N2	O7	116.338
N2	C1	H3	108.304	N2	C1	H4	107.253
N2	C1	H5	107.253	H3	C1	H4	112.035
H3	C1	H5	112.035	H4	C1	H5	109.720
O6	N2	O7	125.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.344
2	N	0.422
3	H	0.209
4	H	0.214
5	H	0.214
6	O	-0.357
7	O	-0.357

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

	x	y	z	Total
	0.097	-3.465	0.000	3.466
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.049	-0.061	0.003
y	-0.061	-21.905	0.011
z	0.003	0.011	-21.399

Traceless
	x	y	z
x	-4.397	-0.061	0.003
y	-0.061	1.819	0.011
z	0.003	0.011	2.577

Polar
3z²-r²	5.155
x²-y²	-4.144
xy	-0.061
xz	0.003
yz	0.011

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

	x	y	z
x	4.787	0.095	-0.001
y	0.095	3.784	-0.001
z	-0.001	-0.001	2.494

<r²> (average value of r²) Å²

<r²>	64.411
(<r²>)^1/2	8.026

All results from a given calculation for CH₃NO₂ (Methane, nitro-)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

Conformer 1 (CS Os out of place)

Conformer 2 (CS Os in plane)

	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 CH3NO2 (Methane, nitro-)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

Conformer 1 (CS Os out of place)

Conformer 2 (CS Os in plane)

All results from a given calculation for CH₃NO₂ (Methane, nitro-)