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	hartrees
Energy at 0K	-244.849570
Energy at 298.15K
HF Energy	-244.849570
Nuclear repulsion energy	123.374630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3064	1.16
2	A'	3127	2960	0.06
3	A'	1522	1441	19.91
4	A'	1466	1388	0.34
5	A'	1368	1295	93.36
6	A'	1170	1108	1.80
7	A'	917	868	7.57
8	A'	664	629	23.23
9	A'	605	573	4.16
10	A"	3272	3097	0.00
11	A"	1592	1507	139.18
12	A"	1504	1424	88.53
13	A"	1136	1075	12.94
14	A"	482	457	0.50
15	A"	43	40	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	-1.326	0.000
N2	-0.012	0.163	0.000
H3	1.045	-1.643	0.000
H4	-0.498	-1.664	0.903
H5	-0.498	-1.664	-0.903
O6	0.002	0.737	-1.110
O7	0.002	0.737	1.110

	C1	N2	H3	H4	H5	O6	O7
C1		1.4885	1.0903	1.0858	1.0858	2.3419	2.3419
N2	1.4885		2.0925	2.0949	2.0949	1.2495	1.2495
H3	1.0903	2.0925		1.7873	1.7873	2.8253	2.8253
H4	1.0858	2.0949	1.7873		1.8055	3.1723	2.4608
H5	1.0858	2.0949	1.7873	1.8055		2.4608	3.1723
O6	2.3419	1.2495	2.8253	3.1723	2.4608		2.2198
O7	2.3419	1.2495	2.8253	2.4608	3.1723	2.2198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.325	C1	N2	O7	117.325
N2	C1	H3	107.463	N2	C1	H4	107.908
N2	C1	H5	107.908	H3	C1	H4	110.439
H3	C1	H5	110.439	H4	C1	H5	112.489
O6	N2	O7	125.317

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

using model chemistry: mPW1PW91/6-31G

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	-0.307
2	N	0.197
3	H	0.240
4	H	0.227
5	H	0.227
6	O	-0.292
7	O	-0.292

	x	y	z	Total
	0.067	-3.911	0.000	3.911
CHELPG
AIM
ESP

	x	y	z
x	2.242	-0.036	0.000
y	-0.036	3.584	0.000
z	0.000	0.000	4.902

<r²>	65.238
(<r²>)^1/2	8.077

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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