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	hartrees
Energy at 0K	-245.015228
Energy at 298.15K
HF Energy	-245.015228
Nuclear repulsion energy	126.092157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3196	1.59
2	A'	3101	3101	0.55
3	A'	1488	1488	55.79
4	A'	1468	1468	45.51
5	A'	1409	1409	11.29
6	A'	1141	1141	1.19
7	A'	959	959	11.26
8	A'	681	681	18.99
9	A'	628	628	4.71
10	A"	3228	3228	0.06
11	A"	1693	1693	370.32
12	A"	1467	1467	38.07
13	A"	1114	1114	10.22
14	A"	482	482	0.87
15	A"	35	35	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.312	0.000
N2	-0.009	0.173	0.000
H3	1.043	-1.614	0.000
H4	-0.490	-1.651	0.902
H5	-0.490	-1.651	-0.902
O6	0.000	0.723	-1.076
O7	0.000	0.723	1.076

	C1	N2	H3	H4	H5	O6	O7
C1		1.4849	1.0855	1.0817	1.0817	2.3016	2.3016
N2	1.4849		2.0741	2.0914	2.0914	1.2081	1.2081
H3	1.0855	2.0741		1.7790	1.7790	2.7763	2.7763
H4	1.0817	2.0914	1.7790		1.8049	3.1289	2.4305
H5	1.0817	2.0914	1.7790	1.8049		2.4305	3.1289
O6	2.3016	1.2081	2.7763	3.1289	2.4305		2.1513
O7	2.3016	1.2081	2.7763	2.4305	3.1289	2.1513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.073	C1	N2	O7	117.073
N2	C1	H3	106.558	N2	C1	H4	108.117
N2	C1	H5	108.117	H3	C1	H4	110.347
H3	C1	H5	110.347	H4	C1	H5	113.092
O6	N2	O7	125.838

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

using model chemistry: B1B95/6-311+G(3df,2p)

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	0.067
2	N	0.488
3	H	0.170
4	H	0.177
5	H	0.177
6	O	-0.539
7	O	-0.539

	x	y	z	Total
	0.022	-3.582	0.000	3.582
CHELPG
AIM
ESP

	x	y	z
x	3.352	-0.036	0.000
y	-0.036	4.939	0.000
z	0.000	0.000	5.528

<r²>	63.255
(<r²>)^1/2	7.953

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

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

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