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	hartrees
Energy at 0K	-241.647536
Energy at 298.15K
HF Energy	-241.647536
Nuclear repulsion energy	117.734668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3113	1.51
2	A'	3324	2942	6.39
3	A'	1612	1426	8.40
4	A'	1478	1308	0.01
5	A'	1306	1156	43.70
6	A'	1101	974	0.34
7	A'	868	768	15.89
8	A'	553	490	10.98
9	A'	498	441	0.31
10	A"	3533	3127	2.41
11	A"	1663	1472	14.17
12	A"	1611	1426	23.38
13	A"	1089	964	0.48
14	A"	406	359	0.48
15	A"	17i	15i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.398	0.000
N2	-0.004	0.178	0.000
H3	1.051	-1.735	0.000
H4	-0.516	-1.738	0.911
H5	-0.516	-1.738	-0.911
O6	0.001	0.772	-1.169
O7	0.001	0.772	1.169

	C1	N2	H3	H4	H5	O6	O7
C1		1.5760	1.1026	1.1012	1.1012	2.4650	2.4650
N2	1.5760		2.1840	2.1820	2.1820	1.3111	1.3111
H3	1.1026	2.1840		1.8126	1.8126	2.9583	2.9583
H4	1.1012	2.1820	1.8126		1.8225	3.3003	2.5754
H5	1.1012	2.1820	1.8126	1.8225		2.5754	3.3003
O6	2.4650	1.3111	2.9583	3.3003	2.5754		2.3371
O7	2.4650	1.3111	2.9583	2.5754	3.3003	2.3371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.961	C1	N2	O7	116.961
N2	C1	H3	107.940	N2	C1	H4	107.861
N2	C1	H5	107.861	H3	C1	H4	110.666
H3	C1	H5	110.666	H4	C1	H5	111.688
O6	N2	O7	126.074

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

using model chemistry: B3PW91/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	-0.164
2	N	0.081
3	H	0.112
4	H	0.114
5	H	0.114
6	O	-0.128
7	O	-0.128

	x	y	z	Total
	0.016	-2.509	0.000	2.509
CHELPG
AIM
ESP

	x	y	z
x	1.148	-0.013	0.000
y	-0.013	2.446	0.000
z	0.000	0.000	3.092

<r²>	68.747
(<r²>)^1/2	8.291

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

using model chemistry: B3PW91/STO-3G

States and conformations

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