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	hartrees
Energy at 0K	-245.014707
Energy at 298.15K
HF Energy	-245.014707
Nuclear repulsion energy	125.737232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3063	1.80
2	A'	3102	2968	0.36
3	A'	1488	1423	57.77
4	A'	1471	1407	68.62
5	A'	1410	1349	13.82
6	A'	1141	1091	1.96
7	A'	961	920	17.38
8	A'	686	656	19.54
9	A'	627	600	5.66
10	A"	3233	3093	0.39
11	A"	1718	1644	316.67
12	A"	1466	1402	33.62
13	A"	1116	1067	9.15
14	A"	491	469	0.57
15	A"	37	36	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.315	0.000
N2	-0.012	0.175	0.000
H3	1.047	-1.618	0.000
H4	-0.492	-1.657	0.904
H5	-0.492	-1.657	-0.904
O6	0.001	0.725	-1.079
O7	0.001	0.725	1.079

	C1	N2	H3	H4	H5	O6	O7
C1		1.4903	1.0890	1.0852	1.0852	2.3076	2.3076
N2	1.4903		2.0826	2.0986	2.0986	1.2110	1.2110
H3	1.0890	2.0826		1.7855	1.7855	2.7835	2.7835
H4	1.0852	2.0986	1.7855		1.8090	3.1382	2.4381
H5	1.0852	2.0986	1.7855	1.8090		2.4381	3.1382
O6	2.3076	1.2110	2.7835	3.1382	2.4381		2.1580
O7	2.3076	1.2110	2.7835	2.4381	3.1382	2.1580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.984	C1	N2	O7	116.984
N2	C1	H3	106.653	N2	C1	H4	108.109
N2	C1	H5	108.109	H3	C1	H4	110.406
H3	C1	H5	110.406	H4	C1	H5	112.908
O6	N2	O7	126.002

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.187
2	N	0.252
3	H	0.173
4	H	0.159
5	H	0.159
6	O	-0.278
7	O	-0.278

	x	y	z	Total
	0.054	-3.543	0.000	3.543
CHELPG
AIM
ESP

	x	y	z
x	2.551	-0.028	0.000
y	-0.028	3.938	0.000
z	0.000	0.000	4.904

<r²>	63.397
(<r²>)^1/2	7.962

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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