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	hartrees
Energy at 0K	-243.589165
Energy at 298.15K
HF Energy	-243.589165
Nuclear repulsion energy	119.257249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3091	3.82
2	A'	3022	3003	0.68
3	A'	1499	1489	13.02
4	A'	1367	1358	1.11
5	A'	1121	1114	85.83
6	A'	1079	1072	2.88
7	A'	773	768	9.04
8	A'	557	553	10.91
9	A'	503	500	3.05
10	A"	3146	3126	1.52
11	A"	1498	1488	3.37
12	A"	1311	1302	86.58
13	A"	1026	1020	14.85
14	A"	404	401	0.17
15	A"	24	24	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	-1.366	0.000
N2	-0.015	0.175	0.000
H3	1.058	-1.672	0.000
H4	-0.504	-1.690	0.914
H5	-0.504	-1.690	-0.914
O6	0.003	0.752	-1.165
O7	0.003	0.752	1.165

	C1	N2	H3	H4	H5	O6	O7
C1		1.5413	1.0987	1.0941	1.0941	2.4170	2.4170
N2	1.5413		2.1362	2.1338	2.1338	1.3000	1.3000
H3	1.0987	2.1362		1.8097	1.8097	2.8888	2.8888
H4	1.0941	2.1338	1.8097		1.8283	3.2466	2.5061
H5	1.0941	2.1338	1.8097	1.8283		2.5061	3.2466
O6	2.4170	1.3000	2.8888	3.2466	2.5061		2.3300
O7	2.4170	1.3000	2.8888	2.5061	3.2466	2.3300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.315	C1	N2	O7	116.315
N2	C1	H3	106.827	N2	C1	H4	106.900
N2	C1	H5	106.900	H3	C1	H4	111.231
H3	C1	H5	111.231	H4	C1	H5	113.343
O6	N2	O7	127.320

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

using model chemistry: BLYP/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	-0.378
2	N	0.214
3	H	0.240
4	H	0.229
5	H	0.229
6	O	-0.268
7	O	-0.268

	x	y	z	Total
	0.072	-3.241	0.000	3.241
CHELPG
AIM
ESP

	x	y	z
x	2.090	-0.007	0.000
y	-0.007	3.640	0.000
z	0.000	0.000	4.605

<r²>	68.284
(<r²>)^1/2	8.263

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

using model chemistry: BLYP/3-21G*

States and conformations

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