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	hartrees
Energy at 0K	-245.115210
Energy at 298.15K
HF Energy	-245.115210
Nuclear repulsion energy	125.056350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3061	2.00
2	A'	3077	2977	0.76
3	A'	1477	1429	11.80
4	A'	1427	1381	36.44
5	A'	1399	1353	58.77
6	A'	1137	1100	0.76
7	A'	924	894	11.71
8	A'	661	639	16.34
9	A'	615	595	4.97
10	A"	3197	3093	0.17
11	A"	1612	1559	333.03
12	A"	1465	1417	49.52
13	A"	1110	1074	13.51
14	A"	480	465	1.13
15	A"	31	30	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.325	0.000
N2	-0.009	0.174	0.000
H3	1.045	-1.627	0.000
H4	-0.492	-1.664	0.904
H5	-0.492	-1.664	-0.904
O6	0.000	0.730	-1.084
O7	0.000	0.730	1.084

	C1	N2	H3	H4	H5	O6	O7
C1		1.4988	1.0876	1.0836	1.0836	2.3238	2.3238
N2	1.4988		2.0870	2.1045	2.1045	1.2189	1.2189
H3	1.0876	2.0870		1.7833	1.7833	2.7974	2.7974
H4	1.0836	2.1045	1.7833		1.8076	3.1512	2.4515
H5	1.0836	2.1045	1.7833	1.8076		2.4515	3.1512
O6	2.3238	1.2189	2.7974	3.1512	2.4515		2.1688
O7	2.3238	1.2189	2.7974	2.4515	3.1512	2.1688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.162	C1	N2	O7	117.162
N2	C1	H3	106.509	N2	C1	H4	108.081
N2	C1	H5	108.081	H3	C1	H4	110.435
H3	C1	H5	110.435	H4	C1	H5	113.031
O6	N2	O7	125.659

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

using model chemistry: B3LYP/aug-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	-0.632
2	N	0.857
3	H	0.257
4	H	0.323
5	H	0.323
6	O	-0.564
7	O	-0.564

	x	y	z	Total
	0.021	-3.599	0.000	3.599
CHELPG
AIM
ESP

	x	y	z
x	3.527	-0.035	0.000
y	-0.035	5.213	0.000
z	0.000	0.000	5.759

<r²>	64.263
(<r²>)^1/2	8.016

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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