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	hartrees
Energy at 0K	-244.920696
Energy at 298.15K
HF Energy	-244.920696
Nuclear repulsion energy	125.477970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3066	1.37
2	A'	3128	2969	0.38
3	A'	1507	1431	35.15
4	A'	1489	1413	79.30
5	A'	1427	1354	9.27
6	A'	1151	1092	2.08
7	A'	960	912	13.07
8	A'	680	646	22.70
9	A'	621	589	6.09
10	A"	3262	3096	0.32
11	A"	1747	1659	279.31
12	A"	1491	1415	31.03
13	A"	1124	1067	7.98
14	A"	482	457	0.52
15	A"	43	41	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.313	0.000
N2	-0.012	0.173	0.000
H3	1.047	-1.618	0.000
H4	-0.493	-1.655	0.904
H5	-0.493	-1.655	-0.904
O6	0.001	0.725	-1.084
O7	0.001	0.725	1.084

	C1	N2	H3	H4	H5	O6	O7
C1		1.4855	1.0898	1.0859	1.0859	2.3080	2.3080
N2	1.4855		2.0809	2.0952	2.0952	1.2167	1.2167
H3	1.0898	2.0809		1.7862	1.7862	2.7855	2.7855
H4	1.0859	2.0952	1.7862		1.8089	3.1405	2.4374
H5	1.0859	2.0952	1.7862	1.8089		2.4374	3.1405
O6	2.3080	1.2167	2.7855	3.1405	2.4374		2.1681
O7	2.3080	1.2167	2.7855	2.4374	3.1405	2.1681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.983	C1	N2	O7	116.983
N2	C1	H3	106.796	N2	C1	H4	108.136
N2	C1	H5	108.136	H3	C1	H4	110.370
H3	C1	H5	110.370	H4	C1	H5	112.800
O6	N2	O7	126.001

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

using model chemistry: B1B95/6-31G*

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	-0.377
2	N	0.455
3	H	0.228
4	H	0.220
5	H	0.220
6	O	-0.374
7	O	-0.374

	x	y	z	Total
	0.050	-3.504	0.000	3.504
CHELPG
AIM
ESP

	x	y	z
x	2.504	-0.028	0.000
y	-0.028	3.764	0.000
z	0.000	0.000	4.704

<r²>	63.368
(<r²>)^1/2	7.960

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

using model chemistry: B1B95/6-31G*

States and conformations

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