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	hartrees
Energy at 0K	-242.411400
Energy at 298.15K
HF Energy	-242.411400
Nuclear repulsion energy	121.993318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3070	0.80
2	A'	3026	2971	0.28
3	A'	1469	1443	21.62
4	A'	1353	1328	4.73
5	A'	1216	1194	119.58
6	A'	1086	1067	3.25
7	A'	854	839	9.77
8	A'	616	605	14.47
9	A'	548	538	2.99
10	A"	3161	3104	0.14
11	A"	1482	1455	2.42
12	A"	1397	1372	120.32
13	A"	1038	1019	5.17
14	A"	428	421	0.14
15	A"	32	32	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	-1.323	0.000
N2	-0.016	0.169	0.000
H3	1.058	-1.637	0.000
H4	-0.501	-1.658	0.915
H5	-0.501	-1.658	-0.915
O6	0.003	0.732	-1.139
O7	0.003	0.732	1.139

	C1	N2	H3	H4	H5	O6	O7
C1		1.4920	1.1017	1.0969	1.0969	2.3486	2.3486
N2	1.4920		2.1014	2.1006	2.1006	1.2701	1.2701
H3	1.1017	2.1014		1.8080	1.8080	2.8319	2.8319
H4	1.0969	2.1006	1.8080		1.8298	3.1910	2.4526
H5	1.0969	2.1006	1.8080	1.8298		2.4526	3.1910
O6	2.3486	1.2701	2.8319	3.1910	2.4526		2.2774
O7	2.3486	1.2701	2.8319	2.4526	3.1910	2.2774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.260	C1	N2	O7	116.260
N2	C1	H3	107.272	N2	C1	H4	107.486
N2	C1	H5	107.486	H3	C1	H4	110.642
H3	C1	H5	110.642	H4	C1	H5	113.042
O6	N2	O7	127.422

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

using model chemistry: SVWN/3-21G

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	-0.481
2	N	0.204
3	H	0.283
4	H	0.267
5	H	0.267
6	O	-0.270
7	O	-0.270

	x	y	z	Total
	0.093	-3.279	0.000	3.280
CHELPG
AIM
ESP

	x	y	z
x	2.098	-0.013	0.000
y	-0.013	3.454	0.000
z	0.000	0.000	4.469

<r²>	65.805
(<r²>)^1/2	8.112

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

using model chemistry: SVWN/3-21G

States and conformations

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