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	hartrees
Energy at 0K	-241.679679
Energy at 298.15K
HF Energy	-241.679679
Nuclear repulsion energy	118.185976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3543	3114	2.01
2	A'	3350	2944	6.51
3	A'	1621	1425	8.68
4	A'	1492	1311	0.02
5	A'	1333	1171	40.85
6	A'	1114	979	0.34
7	A'	888	780	13.36
8	A'	561	493	12.82
9	A'	505	444	0.39
10	A"	3559	3128	3.02
11	A"	1690	1485	19.70
12	A"	1623	1426	20.71
13	A"	1101	968	0.68
14	A"	410	360	0.52
15	A"	20i	18i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.391	0.000
N2	-0.004	0.176	0.000
H3	1.049	-1.728	0.000
H4	-0.515	-1.730	0.910
H5	-0.515	-1.730	-0.910
O6	0.001	0.769	-1.164
O7	0.001	0.769	1.164

	C1	N2	H3	H4	H5	O6	O7
C1		1.5674	1.1009	1.0994	1.0994	2.4543	2.4543
N2	1.5674		2.1758	2.1733	2.1733	1.3065	1.3065
H3	1.1009	2.1758		1.8093	1.8093	2.9479	2.9479
H4	1.0994	2.1733	1.8093		1.8197	3.2886	2.5649
H5	1.0994	2.1733	1.8093	1.8197		2.5649	3.2886
O6	2.4543	1.3065	2.9479	3.2886	2.5649		2.3280
O7	2.4543	1.3065	2.9479	2.5649	3.2886	2.3280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.006	C1	N2	O7	117.006
N2	C1	H3	107.988	N2	C1	H4	107.872
N2	C1	H5	107.872	H3	C1	H4	110.631
H3	C1	H5	110.631	H4	C1	H5	111.696
O6	N2	O7	125.984

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

using model chemistry: mPW1PW91/STO-3G

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	-0.163
2	N	0.085
3	H	0.114
4	H	0.115
5	H	0.115
6	O	-0.133
7	O	-0.133

	x	y	z	Total
	0.016	-2.563	0.000	2.563
CHELPG
AIM
ESP

	x	y	z
x	1.142	-0.013	0.000
y	-0.013	2.392	0.000
z	0.000	0.000	3.094

<r²>	68.320
(<r²>)^1/2	8.266

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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