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	hartrees
Energy at 0K	-244.945738
Energy at 298.15K
HF Energy	-244.945738
Nuclear repulsion energy	125.147178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3064	1.40
2	A'	3110	2963	0.83
3	A'	1500	1429	48.89
4	A'	1484	1414	51.81
5	A'	1420	1353	10.54
6	A'	1144	1090	1.25
7	A'	958	912	8.27
8	A'	680	648	22.43
9	A'	616	587	4.87
10	A"	3252	3098	0.02
11	A"	1706	1625	382.88
12	A"	1472	1402	38.44
13	A"	1122	1069	11.44
14	A"	491	467	0.95
15	A"	17i	16i	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.023	-1.315	0.000
N2	-0.101	0.175	0.000
H3	1.089	-1.546	0.000
H4	-0.444	-1.694	0.906
H5	-0.444	-1.694	-0.906
O6	0.023	0.725	-1.078
O7	0.023	0.725	1.078

	C1	N2	H3	H4	H5	O6	O7
C1		1.4954	1.0912	1.0873	1.0873	2.3068	2.3068
N2	1.4954		2.0933	2.1056	2.1056	1.2161	1.2161
H3	1.0912	2.0933		1.7868	1.7868	2.7307	2.7307
H4	1.0873	2.1056	1.7868		1.8112	3.1629	2.4698
H5	1.0873	2.1056	1.7868	1.8112		2.4698	3.1629
O6	2.3068	1.2161	2.7307	3.1629	2.4698		2.1557
O7	2.3068	1.2161	2.7307	2.4698	3.1629	2.1557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.210	C1	N2	O7	116.210
N2	C1	H3	107.022	N2	C1	H4	108.191
N2	C1	H5	108.191	H3	C1	H4	110.217
H3	C1	H5	110.217	H4	C1	H5	112.793
O6	N2	O7	124.818

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.398
2	N	0.119
3	H	0.208
4	H	0.205
5	H	0.205
6	O	-0.170
7	O	-0.170

	x	y	z	Total
	0.026	-3.863	0.000	3.863
CHELPG
AIM
ESP

	x	y	z
x	3.031	-0.048	0.000
y	-0.048	4.448	0.000
z	0.000	0.000	5.531

<r²>	64.063
(<r²>)^1/2	8.004

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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