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	hartrees
Energy at 0K	-245.013375
Energy at 298.15K
HF Energy	-245.013375
Nuclear repulsion energy	124.505786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3061	2.03
2	A'	3090	2969	0.68
3	A'	1489	1431	11.16
4	A'	1441	1385	80.68
5	A'	1410	1355	25.27
6	A'	1137	1093	1.66
7	A'	928	892	13.92
8	A'	662	636	20.43
9	A'	607	584	5.82
10	A"	3219	3093	0.70
11	A"	1679	1613	247.82
12	A"	1475	1417	32.54
13	A"	1111	1068	8.73
14	A"	478	459	0.62
15	A"	45	43	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.325	0.000
N2	-0.012	0.174	0.000
H3	1.049	-1.633	0.000
H4	-0.494	-1.667	0.906
H5	-0.494	-1.667	-0.906
O6	0.001	0.731	-1.093
O7	0.001	0.731	1.093

	C1	N2	H3	H4	H5	O6	O7
C1		1.4987	1.0919	1.0879	1.0879	2.3285	2.3285
N2	1.4987		2.0951	2.1074	2.1074	1.2269	1.2269
H3	1.0919	2.0951		1.7897	1.7897	2.8073	2.8073
H4	1.0879	2.1074	1.7897		1.8124	3.1610	2.4557
H5	1.0879	2.1074	1.7897	1.8124		2.4557	3.1610
O6	2.3285	1.2269	2.8073	3.1610	2.4557		2.1856
O7	2.3285	1.2269	2.8073	2.4557	3.1610	2.1856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.020	C1	N2	O7	117.020
N2	C1	H3	106.895	N2	C1	H4	108.070
N2	C1	H5	108.070	H3	C1	H4	110.380
H3	C1	H5	110.380	H4	C1	H5	112.815
O6	N2	O7	125.928

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

using model chemistry: B3LYP/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	-0.198
2	N	0.441
3	H	0.172
4	H	0.162
5	H	0.162
6	O	-0.370
7	O	-0.370

	x	y	z	Total
	0.050	-3.484	0.000	3.485
CHELPG
AIM
ESP

	x	y	z
x	2.540	-0.025	0.000
y	-0.025	3.877	0.000
z	0.000	0.000	4.763

<r²>	64.210
(<r²>)^1/2	8.013

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

using model chemistry: B3LYP/6-31G**

States and conformations

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