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	hartrees
Energy at 0K	-243.853012
Energy at 298.15K
HF Energy	-243.853012
Nuclear repulsion energy	125.550287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3079	1.18
2	A'	3010	2981	0.06
3	A'	1433	1419	73.30
4	A'	1409	1396	58.08
5	A'	1342	1329	35.20
6	A'	1096	1085	3.62
7	A'	943	934	23.05
8	A'	677	670	13.54
9	A'	611	605	3.69
10	A"	3140	3109	0.00
11	A"	1665	1649	251.18
12	A"	1404	1391	37.79
13	A"	1070	1059	3.74
14	A"	482	477	0.42
15	A"	50	49	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.305	0.000
N2	-0.014	0.172	0.000
H3	1.057	-1.611	0.000
H4	-0.492	-1.658	0.913
H5	-0.492	-1.658	-0.913
O6	0.001	0.722	-1.085
O7	0.001	0.722	1.085

	C1	N2	H3	H4	H5	O6	O7
C1		1.4780	1.0993	1.0954	1.0954	2.2995	2.2995
N2	1.4780		2.0806	2.1001	2.1001	1.2163	1.2163
H3	1.0993	2.0806		1.7984	1.7984	2.7813	2.7813
H4	1.0954	2.1001	1.7984		1.8251	3.1458	2.4363
H5	1.0954	2.1001	1.7984	1.8251		2.4363	3.1458
O6	2.2995	1.2163	2.7813	3.1458	2.4363		2.1699
O7	2.2995	1.2163	2.7813	2.4363	3.1458	2.1699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.848	C1	N2	O7	116.848
N2	C1	H3	106.746	N2	C1	H4	108.474
N2	C1	H5	108.474	H3	C1	H4	110.053
H3	C1	H5	110.053	H4	C1	H5	112.829
O6	N2	O7	126.261

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

using model chemistry: SVWN/6-311G*

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	-0.599
2	N	0.199
3	H	0.296
4	H	0.279
5	H	0.279
6	O	-0.228
7	O	-0.228

	x	y	z	Total
	0.073	-3.386	0.000	3.387
CHELPG
AIM
ESP

	x	y	z
x	2.625	-0.032	0.000
y	-0.032	4.102	0.000
z	0.000	0.000	4.934

<r²>	63.541
(<r²>)^1/2	7.971

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

using model chemistry: SVWN/6-311G*

States and conformations

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