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	hartrees
Energy at 0K	-243.559003
Energy at 298.15K
HF Energy	-243.559003
Nuclear repulsion energy	121.998731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3075	0.94
2	A'	3122	2980	0.01
3	A'	1539	1469	17.86
4	A'	1431	1366	3.82
5	A'	1250	1193	87.99
6	A'	1140	1088	1.89
7	A'	856	817	5.05
8	A'	618	590	21.14
9	A'	553	528	4.49
10	A"	3258	3110	0.00
11	A"	1544	1473	0.05
12	A"	1437	1372	134.99
13	A"	1093	1043	13.66
14	A"	437	417	0.35
15	A"	30	28	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	-1.333	0.000
N2	-0.015	0.169	0.000
H3	1.050	-1.640	0.000
H4	-0.499	-1.660	0.906
H5	-0.499	-1.660	-0.906
O6	0.003	0.736	-1.134
O7	0.003	0.736	1.134

	C1	N2	H3	H4	H5	O6	O7
C1		1.5023	1.0910	1.0861	1.0861	2.3601	2.3601
N2	1.5023		2.0988	2.0977	2.0977	1.2684	1.2684
H3	1.0910	2.0988		1.7945	1.7945	2.8335	2.8335
H4	1.0861	2.0977	1.7945		1.8123	3.1872	2.4590
H5	1.0861	2.0977	1.7945	1.8123		2.4590	3.1872
O6	2.3601	1.2684	2.8335	3.1872	2.4590		2.2684
O7	2.3601	1.2684	2.8335	2.4590	3.1872	2.2684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.565	C1	N2	O7	116.565
N2	C1	H3	106.989	N2	C1	H4	107.181
N2	C1	H5	107.181	H3	C1	H4	111.029
H3	C1	H5	111.029	H4	C1	H5	113.091
O6	N2	O7	126.816

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

using model chemistry: mPW1PW91/3-21G

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	-0.452
2	N	0.238
3	H	0.283
4	H	0.272
5	H	0.272
6	O	-0.306
7	O	-0.306

	x	y	z	Total
	0.069	-3.589	0.000	3.590
CHELPG
AIM
ESP

<r²>	65.928
(<r²>)^1/2	8.120

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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