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	hartrees
Energy at 0K	-245.087805
Energy at 298.15K
HF Energy	-245.087805
Nuclear repulsion energy	124.603323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3174	3.58
2	A'	3078	3078	0.94
3	A'	1490	1490	11.46
4	A'	1420	1420	35.41
5	A'	1397	1397	82.00
6	A'	1132	1132	0.73
7	A'	918	918	16.69
8	A'	653	653	16.64
9	A'	602	602	5.30
10	A"	3204	3204	1.59
11	A"	1635	1635	263.21
12	A"	1478	1478	40.43
13	A"	1107	1107	12.24
14	A"	467	467	0.39
15	A"	43	43	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.329	0.000
N2	-0.012	0.176	0.000
H3	1.049	-1.629	0.000
H4	-0.495	-1.665	0.907
H5	-0.495	-1.665	-0.907
O6	0.001	0.731	-1.090
O7	0.001	0.731	1.090

	C1	N2	H3	H4	H5	O6	O7
C1		1.5054	1.0901	1.0865	1.0865	2.3311	2.3311
N2	1.5054		2.0936	2.1082	2.1082	1.2235	1.2235
H3	1.0901	2.0936		1.7908	1.7908	2.8030	2.8030
H4	1.0865	2.1082	1.7908		1.8133	3.1583	2.4538
H5	1.0865	2.1082	1.7908	1.8133		2.4538	3.1583
O6	2.3311	1.2235	2.8030	3.1583	2.4538		2.1806
O7	2.3311	1.2235	2.8030	2.4538	3.1583	2.1806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.972	C1	N2	O7	116.972
N2	C1	H3	106.434	N2	C1	H4	107.762
N2	C1	H5	107.762	H3	C1	H4	110.723
H3	C1	H5	110.723	H4	C1	H5	113.123
O6	N2	O7	126.026

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

using model chemistry: TPSSh/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	-0.155
2	N	0.246
3	H	0.162
4	H	0.149
5	H	0.149
6	O	-0.276
7	O	-0.276

	x	y	z	Total
	0.051	-3.493	0.000	3.493
CHELPG
AIM
ESP

	x	y	z
x	2.579	-0.025	0.000
y	-0.025	4.089	0.000
z	0.000	0.000	4.984

<r²>	64.285
(<r²>)^1/2	8.018

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

using model chemistry: TPSSh/6-311G**

States and conformations

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