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	hartrees
Energy at 0K	-244.937063
Energy at 298.15K
HF Energy	-244.937063
Nuclear repulsion energy	125.394694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3082	1.36
2	A'	3117	2982	0.57
3	A'	1493	1428	60.33
4	A'	1474	1410	43.84
5	A'	1414	1352	12.24
6	A'	1140	1091	1.35
7	A'	954	913	10.23
8	A'	676	646	20.47
9	A'	619	592	4.86
10	A"	3254	3113	0.00
11	A"	1711	1637	368.82
12	A"	1469	1405	37.40
13	A"	1116	1068	10.01
14	A"	482	461	0.78
15	A"	37	36	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.316	0.000
N2	-0.011	0.171	0.000
H3	1.047	-1.619	0.000
H4	-0.492	-1.656	0.905
H5	-0.492	-1.656	-0.905
O6	0.001	0.727	-1.083
O7	0.001	0.727	1.083

	C1	N2	H3	H4	H5	O6	O7
C1		1.4865	1.0890	1.0853	1.0853	2.3121	2.3121
N2	1.4865		2.0782	2.0950	2.0950	1.2178	1.2178
H3	1.0890	2.0782		1.7855	1.7855	2.7873	2.7873
H4	1.0853	2.0950	1.7855		1.8101	3.1426	2.4400
H5	1.0853	2.0950	1.7855	1.8101		2.4400	3.1426
O6	2.3121	1.2178	2.7873	3.1426	2.4400		2.1667
O7	2.3121	1.2178	2.7873	2.4400	3.1426	2.1667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.167	C1	N2	O7	117.167
N2	C1	H3	106.573	N2	C1	H4	108.085
N2	C1	H5	108.085	H3	C1	H4	110.410
H3	C1	H5	110.410	H4	C1	H5	113.014
O6	N2	O7	125.645

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

using model chemistry: B1B95/6-31+G**

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	-0.385
2	N	0.099
3	H	0.205
4	H	0.202
5	H	0.202
6	O	-0.161
7	O	-0.161

	x	y	z	Total
	0.030	-3.780	0.000	3.780
CHELPG
AIM
ESP

	x	y	z
x	3.018	-0.050	0.000
y	-0.050	4.502	0.000
z	0.000	0.000	5.479

<r²>	63.844
(<r²>)^1/2	7.990

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

using model chemistry: B1B95/6-31+G**

States and conformations

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