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	hartrees
Energy at 0K	-245.040704
Energy at 298.15K
HF Energy	-245.040704
Nuclear repulsion energy	123.104011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3086	5.54
2	A'	3006	2998	1.70
3	A'	1453	1449	11.66
4	A'	1376	1373	0.55
5	A'	1306	1302	120.21
6	A'	1099	1097	0.71
7	A'	866	864	22.42
8	A'	621	619	9.01
9	A'	578	577	4.45
10	A"	3124	3116	3.32
11	A"	1529	1525	184.94
12	A"	1437	1434	67.08
13	A"	1075	1072	11.69
14	A"	461	460	0.44
15	A"	35	34	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.345	0.000
N2	-0.013	0.179	0.000
H3	1.055	-1.650	0.000
H4	-0.497	-1.688	0.910
H5	-0.497	-1.688	-0.910
O6	0.001	0.740	-1.105
O7	0.001	0.740	1.105

	C1	N2	H3	H4	H5	O6	O7
C1		1.5246	1.0964	1.0925	1.0925	2.3602	2.3602
N2	1.5246		2.1177	2.1328	2.1328	1.2393	1.2393
H3	1.0964	2.1177		1.7990	1.7990	2.8359	2.8359
H4	1.0925	2.1328	1.7990		1.8200	3.1943	2.4863
H5	1.0925	2.1328	1.7990	1.8200		2.4863	3.1943
O6	2.3602	1.2393	2.8359	3.1943	2.4863		2.2099
O7	2.3602	1.2393	2.8359	2.4863	3.1943	2.2099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.906	C1	N2	O7	116.906
N2	C1	H3	106.650	N2	C1	H4	108.021
N2	C1	H5	108.021	H3	C1	H4	110.547
H3	C1	H5	110.547	H4	C1	H5	112.798
O6	N2	O7	126.154

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

using model chemistry: BLYP/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	-0.471
2	N	0.227
3	H	0.248
4	H	0.235
5	H	0.235
6	O	-0.237
7	O	-0.237

	x	y	z	Total
	0.054	-3.333	0.000	3.334
CHELPG
AIM
ESP

	x	y	z
x	2.625	-0.019	0.000
y	-0.019	4.273	0.000
z	0.000	0.000	5.059

<r²>	65.698
(<r²>)^1/2	8.105

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

using model chemistry: BLYP/6-311G*

States and conformations

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