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	hartrees
Energy at 0K	-245.121940
Energy at 298.15K
HF Energy	-245.121940
Nuclear repulsion energy	125.144719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3168	2.00
2	A'	3080	3080	0.65
3	A'	1478	1478	11.62
4	A'	1432	1432	52.01
5	A'	1403	1403	52.94
6	A'	1137	1137	1.06
7	A'	928	928	14.36
8	A'	664	664	17.16
9	A'	618	618	5.37
10	A"	3201	3201	0.35
11	A"	1627	1627	319.48
12	A"	1464	1464	43.50
13	A"	1111	1111	12.45
14	A"	482	482	0.94
15	A"	24	24	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.324	0.000
N2	-0.010	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		1.4981	1.0878	1.0839	1.0839	2.3218	2.3218
N2	1.4981		2.0877	2.1047	2.1047	1.2177	1.2177
H3	1.0878	2.0877		1.7831	1.7831	2.7967	2.7967
H4	1.0839	2.1047	1.7831		1.8072	3.1500	2.4507
H5	1.0839	2.1047	1.7831	1.8072		2.4507	3.1500
O6	2.3218	1.2177	2.7967	3.1500	2.4507		2.1672
O7	2.3218	1.2177	2.7967	2.4507	3.1500	2.1672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.128	C1	N2	O7	117.128
N2	C1	H3	106.595	N2	C1	H4	108.130
N2	C1	H5	108.130	H3	C1	H4	110.387
H3	C1	H5	110.387	H4	C1	H5	112.957
O6	N2	O7	125.726

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.202
2	N	0.372
3	H	0.136
4	H	0.142
5	H	0.142
6	O	-0.295
7	O	-0.295

	x	y	z	Total
	0.028	-3.576	0.000	3.576
CHELPG
AIM
ESP

	x	y	z
x	3.081	-0.037	0.000
y	-0.037	4.606	0.000
z	0.000	0.000	5.409

<r²>	64.110
(<r²>)^1/2	8.007

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

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