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	hartrees
Energy at 0K	-245.041509
Energy at 298.15K
HF Energy	-245.041509
Nuclear repulsion energy	125.965492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3193	1.62
2	A'	3098	3098	0.58
3	A'	1487	1487	49.43
4	A'	1468	1468	51.97
5	A'	1412	1412	12.86
6	A'	1143	1143	1.26
7	A'	959	959	11.80
8	A'	683	683	18.03
9	A'	631	631	4.40
10	A"	3225	3225	0.05
11	A"	1691	1691	367.18
12	A"	1467	1467	38.61
13	A"	1116	1116	9.78
14	A"	488	488	0.97
15	A"	32	32	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.313	0.000
N2	-0.009	0.174	0.000
H3	1.044	-1.616	0.000
H4	-0.490	-1.654	0.904
H5	-0.490	-1.654	-0.904
O6	0.000	0.724	-1.076
O7	0.000	0.724	1.076

	C1	N2	H3	H4	H5	O6	O7
C1		1.4863	1.0873	1.0835	1.0835	2.3038	2.3038
N2	1.4863		2.0769	2.0950	2.0950	1.2091	1.2091
H3	1.0873	2.0769		1.7813	1.7813	2.7797	2.7797
H4	1.0835	2.0950	1.7813		1.8072	3.1334	2.4347
H5	1.0835	2.0950	1.7813	1.8072		2.4347	3.1334
O6	2.3038	1.2091	2.7797	3.1334	2.4347		2.1530
O7	2.3038	1.2091	2.7797	2.4347	3.1334	2.1530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.082	C1	N2	O7	117.082
N2	C1	H3	106.580	N2	C1	H4	108.206
N2	C1	H5	108.206	H3	C1	H4	110.287
H3	C1	H5	110.287	H4	C1	H5	113.024
O6	N2	O7	125.819

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	0.228
2	N	0.471
3	H	0.133
4	H	0.139
5	H	0.139
6	O	-0.555
7	O	-0.555

	x	y	z	Total
	0.022	-3.576	0.000	3.576
CHELPG
AIM
ESP

	x	y	z
x	3.363	-0.037	0.000
y	-0.037	4.954	0.000
z	0.000	0.000	5.531

<r²>	63.367
(<r²>)^1/2	7.960

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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