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	hartrees
Energy at 0K	-244.918269
Energy at 298.15K
HF Energy	-244.918269
Nuclear repulsion energy	124.978478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3068	1.69
2	A'	3108	2973	0.56
3	A'	1499	1434	14.93
4	A'	1466	1402	95.03
5	A'	1421	1360	15.65
6	A'	1145	1095	2.08
7	A'	946	905	14.49
8	A'	674	644	20.19
9	A'	616	589	5.58
10	A"	3239	3099	0.55
11	A"	1718	1643	261.94
12	A"	1485	1421	32.46
13	A"	1119	1070	7.41
14	A"	483	462	0.58
15	A"	42	40	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.318	0.000
N2	-0.012	0.173	0.000
H3	1.050	-1.625	0.000
H4	-0.494	-1.663	0.906
H5	-0.494	-1.663	-0.906
O6	0.001	0.728	-1.088
O7	0.001	0.728	1.088

	C1	N2	H3	H4	H5	O6	O7
C1		1.4914	1.0926	1.0887	1.0887	2.3176	2.3176
N2	1.4914		2.0884	2.1035	2.1035	1.2217	1.2217
H3	1.0926	2.0884		1.7905	1.7905	2.7965	2.7965
H4	1.0887	2.1035	1.7905		1.8127	3.1529	2.4483
H5	1.0887	2.1035	1.7905	1.8127		2.4483	3.1529
O6	2.3176	1.2217	2.7965	3.1529	2.4483		2.1769
O7	2.3176	1.2217	2.7965	2.4483	3.1529	2.1769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.995	C1	N2	O7	116.995
N2	C1	H3	106.823	N2	C1	H4	108.214
N2	C1	H5	108.214	H3	C1	H4	110.329
H3	C1	H5	110.329	H4	C1	H5	112.712
O6	N2	O7	125.978

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

using model chemistry: B3PW91/6-31G*

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	-0.400
2	N	0.456
3	H	0.233
4	H	0.226
5	H	0.226
6	O	-0.370
7	O	-0.370

	x	y	z	Total
	0.051	-3.483	0.000	3.483
CHELPG
AIM
ESP	-0.187	-3.489	0.000	3.494

	x	y	z
x	2.519	-0.028	0.000
y	-0.028	3.819	0.000
z	0.000	0.000	4.729

<r²>	63.775
(<r²>)^1/2	7.986

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

using model chemistry: B3PW91/6-31G*

States and conformations

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