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	hartrees
Energy at 0K	-244.791002
Energy at 298.15K
HF Energy	-244.556840
Nuclear repulsion energy	124.252797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3233	1.92
2	A'	3129	3129	1.34
3	A'	1513	1513	10.02
4	A'	1440	1440	2.52
5	A'	1416	1416	79.05
6	A'	1153	1153	0.76
7	A'	928	928	7.89
8	A'	663	663	24.70
9	A'	601	601	5.27
10	A"	3262	3262	0.54
11	A"	1666	1666	181.59
12	A"	1501	1501	33.31
13	A"	1127	1127	7.93
14	A"	478	478	0.52
15	A"	37	37	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.323	0.000
N2	-0.013	0.170	0.000
H3	1.045	-1.631	0.000
H4	-0.495	-1.661	0.904
H5	-0.495	-1.661	-0.904
O6	0.001	0.731	-1.099
O7	0.001	0.731	1.099

	C1	N2	H3	H4	H5	O6	O7
C1		1.4933	1.0884	1.0850	1.0850	2.3294	2.3294
N2	1.4933		2.0887	2.0985	2.0985	1.2337	1.2337
H3	1.0884	2.0887		1.7860	1.7860	2.8062	2.8062
H4	1.0850	2.0985	1.7860		1.8071	3.1590	2.4510
H5	1.0850	2.0985	1.7860	1.8071		2.4510	3.1590
O6	2.3294	1.2337	2.8062	3.1590	2.4510		2.1977
O7	2.3294	1.2337	2.8062	2.4510	3.1590	2.1977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.028	C1	N2	O7	117.028
N2	C1	H3	106.958	N2	C1	H4	107.910
N2	C1	H5	107.910	H3	C1	H4	110.524
H3	C1	H5	110.524	H4	C1	H5	112.774
O6	N2	O7	125.910

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

using model chemistry: B2PLYP/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	0.410
3	H	0.173
4	H	0.164
5	H	0.164
6	O	-0.357
7	O	-0.357

	x	y	z	Total
	0.043	-3.459	0.000	3.459
CHELPG
AIM
ESP

	x	y	z
x	2.523	-0.023	0.000
y	-0.023	3.822	0.000
z	0.000	0.000	4.811

<r²>	64.402
(<r²>)^1/2	8.025

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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