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	hartrees
Energy at 0K	-243.498626
Energy at 298.15K
HF Energy	-243.498626
Nuclear repulsion energy	121.922269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3079	0.50
2	A'	3106	2978	0.06
3	A'	1534	1470	16.64
4	A'	1440	1381	3.38
5	A'	1292	1239	80.23
6	A'	1145	1098	1.88
7	A'	872	836	2.85
8	A'	630	604	27.66
9	A'	556	533	5.17
10	A"	3214	3081	0.61
11	A"	1549	1485	5.43
12	A"	1466	1406	152.28
13	A"	1102	1057	19.83
14	A"	442	424	0.35
15	A"	85i	81i	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	-1.336	0.000
N2	-0.015	0.168	0.000
H3	1.050	-1.641	0.000
H4	-0.501	-1.657	0.907
H5	-0.501	-1.657	-0.907
O6	0.003	0.737	-1.135
O7	0.003	0.737	1.135

	C1	N2	H3	H4	H5	O6	O7
C1		1.5042	1.0913	1.0862	1.0862	2.3630	2.3630
N2	1.5042		2.0994	2.0956	2.0956	1.2692	1.2692
H3	1.0913	2.0994		1.7971	1.7971	2.8354	2.8354
H4	1.0862	2.0956	1.7971		1.8143	3.1865	2.4570
H5	1.0862	2.0956	1.7971	1.8143		2.4570	3.1865
O6	2.3630	1.2692	2.8354	3.1865	2.4570		2.2691
O7	2.3630	1.2692	2.8354	2.4570	3.1865	2.2691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.606	C1	N2	O7	116.606
N2	C1	H3	106.894	N2	C1	H4	106.885
N2	C1	H5	106.885	H3	C1	H4	111.249
H3	C1	H5	111.249	H4	C1	H5	113.274
O6	N2	O7	126.737

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

using model chemistry: M06-2X/3-21G

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	-0.394
2	N	0.239
3	H	0.270
4	H	0.258
5	H	0.258
6	O	-0.315
7	O	-0.315

	x	y	z	Total
	0.065	-3.761	0.000	3.762
CHELPG
AIM
ESP

	x	y	z
x	1.993	-0.017	0.000
y	-0.017	3.245	0.000
z	0.000	0.000	4.589

<r²>	66.146
(<r²>)^1/2	8.133

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

using model chemistry: M06-2X/3-21G

States and conformations

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