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	hartrees
Energy at 0K	-244.888523
Energy at 298.15K
HF Energy	-244.888523
Nuclear repulsion energy	120.686329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3097	3.58
2	A'	3023	3000	0.68
3	A'	1476	1465	15.57
4	A'	1402	1392	0.34
5	A'	1217	1207	91.75
6	A'	1112	1104	0.66
7	A'	822	815	11.26
8	A'	600	596	13.13
9	A'	553	549	3.09
10	A"	3155	3131	1.21
11	A"	1482	1471	0.54
12	A"	1398	1387	156.77
13	A"	1074	1066	15.41
14	A"	448	444	0.36
15	A"	37	36	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	-1.357	0.000
N2	-0.013	0.167	0.000
H3	1.055	-1.673	0.000
H4	-0.503	-1.694	0.911
H5	-0.503	-1.694	-0.911
O6	0.002	0.752	-1.138
O7	0.002	0.752	1.138

	C1	N2	H3	H4	H5	O6	O7
C1		1.5244	1.0997	1.0951	1.0951	2.3964	2.3964
N2	1.5244		2.1278	2.1300	2.1300	1.2797	1.2797
H3	1.0997	2.1278		1.8050	1.8050	2.8785	2.8785
H4	1.0951	2.1300	1.8050		1.8230	3.2312	2.5080
H5	1.0951	2.1300	1.8050	1.8230		2.5080	3.2312
O6	2.3964	1.2797	2.8785	3.2312	2.5080		2.2767
O7	2.3964	1.2797	2.8785	2.5080	3.2312	2.2767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.167	C1	N2	O7	117.167
N2	C1	H3	107.257	N2	C1	H4	107.680
N2	C1	H5	107.680	H3	C1	H4	110.652
H3	C1	H5	110.652	H4	C1	H5	112.679
O6	N2	O7	125.631

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

using model chemistry: BLYP/6-31G

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	-0.212
2	N	0.166
3	H	0.194
4	H	0.182
5	H	0.182
6	O	-0.255
7	O	-0.255

	x	y	z	Total
	0.068	-3.630	0.000	3.631
CHELPG
AIM
ESP

	x	y	z
x	2.313	-0.029	0.000
y	-0.029	3.918	0.000
z	0.000	0.000	5.000

<r²>	67.503
(<r²>)^1/2	8.216

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

using model chemistry: BLYP/6-31G

States and conformations

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