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	hartrees
Energy at 0K	-245.010492
Energy at 298.15K
HF Energy	-245.010492
Nuclear repulsion energy	125.756804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3062	2.86
2	A'	3110	2968	0.85
3	A'	1500	1431	23.79
4	A'	1477	1409	99.29
5	A'	1424	1359	15.84
6	A'	1153	1100	1.90
7	A'	963	919	16.64
8	A'	688	656	19.44
9	A'	628	599	5.98
10	A"	3241	3093	1.27
11	A"	1720	1642	312.83
12	A"	1484	1416	37.42
13	A"	1128	1077	9.66
14	A"	493	470	0.56
15	A"	35	34	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.314	0.000
N2	-0.013	0.175	0.000
H3	1.047	-1.617	0.000
H4	-0.492	-1.658	0.903
H5	-0.492	-1.658	-0.903
O6	0.001	0.724	-1.079
O7	0.001	0.724	1.079

	C1	N2	H3	H4	H5	O6	O7
C1		1.4893	1.0887	1.0848	1.0848	2.3066	2.3066
N2	1.4893		2.0821	2.0988	2.0988	1.2110	1.2110
H3	1.0887	2.0821		1.7844	1.7844	2.7825	2.7825
H4	1.0848	2.0988	1.7844		1.8067	3.1381	2.4389
H5	1.0848	2.0988	1.7844	1.8067		2.4389	3.1381
O6	2.3066	1.2110	2.7825	3.1381	2.4389		2.1584
O7	2.3066	1.2110	2.7825	2.4389	3.1381	2.1584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.967	C1	N2	O7	116.967
N2	C1	H3	106.703	N2	C1	H4	108.213
N2	C1	H5	108.213	H3	C1	H4	110.362
H3	C1	H5	110.362	H4	C1	H5	112.757
O6	N2	O7	126.033

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	-0.525
2	N	0.281
3	H	0.274
4	H	0.262
5	H	0.262
6	O	-0.278
7	O	-0.278

	x	y	z	Total
	0.052	-3.543	0.000	3.543
CHELPG
AIM
ESP

	x	y	z
x	2.516	-0.028	0.000
y	-0.028	3.871	0.000
z	0.000	0.000	4.880

<r²>	63.399
(<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-)