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	hartrees
Energy at 0K	-244.813992
Energy at 298.15K
HF Energy	-244.813992
Nuclear repulsion energy	125.758211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3067	1.57
2	A'	3097	2971	0.27
3	A'	1488	1428	85.70
4	A'	1468	1408	43.94
5	A'	1404	1347	13.30
6	A'	1137	1091	2.08
7	A'	964	925	17.80
8	A'	688	660	19.43
9	A'	628	602	5.52
10	A"	3228	3097	0.27
11	A"	1726	1656	317.05
12	A"	1460	1400	32.82
13	A"	1113	1067	8.52
14	A"	491	471	0.56
15	A"	37	36	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.314	0.000
N2	-0.012	0.175	0.000
H3	1.048	-1.618	0.000
H4	-0.492	-1.657	0.906
H5	-0.492	-1.657	-0.906
O6	0.001	0.724	-1.079
O7	0.001	0.724	1.079

	C1	N2	H3	H4	H5	O6	O7
C1		1.4895	1.0905	1.0867	1.0867	2.3063	2.3063
N2	1.4895		2.0829	2.0992	2.0992	1.2107	1.2107
H3	1.0905	2.0829		1.7876	1.7876	2.7831	2.7831
H4	1.0867	2.0992	1.7876		1.8116	3.1386	2.4375
H5	1.0867	2.0992	1.7876	1.8116		2.4375	3.1386
O6	2.3063	1.2107	2.7831	3.1386	2.4375		2.1579
O7	2.3063	1.2107	2.7831	2.4375	3.1386	2.1579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.959	C1	N2	O7	116.959
N2	C1	H3	106.653	N2	C1	H4	108.129
N2	C1	H5	108.129	H3	C1	H4	110.378
H3	C1	H5	110.378	H4	C1	H5	112.925
O6	N2	O7	126.052

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

using model chemistry: PBE1PBE/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	-0.196
2	N	0.251
3	H	0.175
4	H	0.161
5	H	0.161
6	O	-0.276
7	O	-0.276

	x	y	z	Total
	0.056	-3.518	0.000	3.519
CHELPG
AIM
ESP

	x	y	z
x	2.560	-0.027	0.000
y	-0.027	3.949	0.000
z	0.000	0.000	4.906

<r²>	63.400
(<r²>)^1/2	7.962

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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