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	hartrees
Energy at 0K	-244.930058
Energy at 298.15K
HF Energy	-244.930058
Nuclear repulsion energy	122.127238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3088	2.45
2	A'	3103	2985	0.47
3	A'	1524	1466	16.59
4	A'	1454	1399	0.44
5	A'	1298	1249	84.86
6	A'	1155	1111	0.56
7	A'	871	838	7.18
8	A'	630	606	19.53
9	A'	579	557	3.69
10	A"	3242	3119	0.55
11	A"	1541	1482	16.31
12	A"	1477	1421	170.47
13	A"	1117	1075	17.37
14	A"	458	440	0.36
15	A"	41	39	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	-1.341	0.000
N2	-0.012	0.164	0.000
H3	1.047	-1.653	0.000
H4	-0.500	-1.674	0.905
H5	-0.500	-1.674	-0.905
O6	0.002	0.743	-1.124
O7	0.002	0.743	1.124

	C1	N2	H3	H4	H5	O6	O7
C1		1.5051	1.0912	1.0869	1.0869	2.3679	2.3679
N2	1.5051		2.1037	2.1058	2.1058	1.2642	1.2642
H3	1.0912	2.1037		1.7925	1.7925	2.8461	2.8461
H4	1.0869	2.1058	1.7925		1.8101	3.1951	2.4781
H5	1.0869	2.1058	1.7925	1.8101		2.4781	3.1951
O6	2.3679	1.2642	2.8461	3.1951	2.4781		2.2473
O7	2.3679	1.2642	2.8461	2.4781	3.1951	2.2473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.262	C1	N2	O7	117.262
N2	C1	H3	107.169	N2	C1	H4	107.570
N2	C1	H5	107.570	H3	C1	H4	110.762
H3	C1	H5	110.762	H4	C1	H5	112.745
O6	N2	O7	125.444

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

using model chemistry: TPSSh/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	-0.270
2	N	0.184
3	H	0.225
4	H	0.213
5	H	0.213
6	O	-0.282
7	O	-0.282

	x	y	z	Total
	0.064	-3.822	0.000	3.823
CHELPG
AIM
ESP

	x	y	z
x	2.274	-0.032	0.000
y	-0.032	3.729	0.000
z	0.000	0.000	4.969

<r²>	66.235
(<r²>)^1/2	8.138

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

using model chemistry: TPSSh/6-31G

States and conformations

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