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	hartrees
Energy at 0K	-245.071260
Energy at 298.15K
HF Energy	-245.071260
Nuclear repulsion energy	123.338140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3079	3.24
2	A'	3005	2996	1.08
3	A'	1440	1435	10.15
4	A'	1368	1364	2.61
5	A'	1302	1298	106.66
6	A'	1092	1089	0.64
7	A'	863	860	20.49
8	A'	618	616	9.50
9	A'	582	580	4.10
10	A"	3119	3109	1.32
11	A"	1513	1508	206.69
12	A"	1425	1420	66.04
13	A"	1068	1064	11.88
14	A"	459	458	0.64
15	A"	10	10	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.343	0.000
N2	-0.009	0.177	0.000
H3	1.050	-1.650	0.000
H4	-0.496	-1.683	0.909
H5	-0.496	-1.683	-0.909
O6	0.000	0.740	-1.102
O7	0.000	0.740	1.102

	C1	N2	H3	H4	H5	O6	O7
C1		1.5208	1.0938	1.0901	1.0901	2.3565	2.3565
N2	1.5208		2.1121	2.1274	2.1274	1.2373	1.2373
H3	1.0938	2.1121		1.7941	1.7941	2.8329	2.8329
H4	1.0901	2.1274	1.7941		1.8177	3.1878	2.4810
H5	1.0901	2.1274	1.7941	1.8177		2.4810	3.1878
O6	2.3565	1.2373	2.8329	3.1878	2.4810		2.2045
O7	2.3565	1.2373	2.8329	2.4810	3.1878	2.2045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.016	C1	N2	O7	117.016
N2	C1	H3	106.627	N2	C1	H4	108.010
N2	C1	H5	108.010	H3	C1	H4	110.478
H3	C1	H5	110.478	H4	C1	H5	112.972
O6	N2	O7	125.951

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

using model chemistry: BLYP/cc-pVTZ

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	-0.156
2	N	0.291
3	H	0.122
4	H	0.116
5	H	0.116
6	O	-0.245
7	O	-0.245

	x	y	z	Total
	0.037	-3.338	0.000	3.338
CHELPG
AIM
ESP

	x	y	z
x	3.032	-0.023	0.000
y	-0.023	4.747	0.000
z	0.000	0.000	5.355

<r²>	65.534
(<r²>)^1/2	8.095

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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