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	hartrees
Energy at 0K	-48.192545
Energy at 298.15K
HF Energy	-48.192545
Nuclear repulsion energy	70.966375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3358	3034	6.66	41.68	0.71	0.83
2	A'	3254	2939	3.85	110.90	0.02	0.05
3	A'	1657	1497	90.27	14.85	0.37	0.54
4	A'	1606	1450	11.97	9.68	0.73	0.85
5	A'	1557	1407	0.83	0.63	0.65	0.79
6	A'	1260	1139	1.12	1.01	0.75	0.86
7	A'	1032	932	2.63	11.54	0.10	0.17
8	A'	727	657	43.08	5.77	0.46	0.63
9	A'	676	611	15.07	1.89	0.68	0.81
10	A"	3393	3065	3.21	37.60	0.75	0.86
11	A"	1814	1639	661.59	1.00	0.75	0.86
12	A"	1598	1443	46.92	8.31	0.75	0.86
13	A"	1222	1104	43.28	3.71	0.75	0.86
14	A"	517	467	1.87	1.13	0.75	0.86
15	A"	37	34	0.05	0.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.317	0.000
N2	-0.011	0.175	0.000
H3	1.041	-1.614	0.000
H4	-0.491	-1.649	0.899
H5	-0.491	-1.649	-0.899
O6	0.001	0.724	-1.069
O7	0.001	0.724	1.069

	C1	N2	H3	H4	H5	O6	O7
C1		1.4915	1.0822	1.0780	1.0780	2.3038	2.3038
N2	1.4915		2.0753	2.0902	2.0902	1.2018	1.2018
H3	1.0822	2.0753		1.7775	1.7775	2.7736	2.7736
H4	1.0780	2.0902	1.7775		1.7990	3.1227	2.4302
H5	1.0780	2.0902	1.7775	1.7990		2.4302	3.1227
O6	2.3038	1.2018	2.7736	3.1227	2.4302		2.1377
O7	2.3038	1.2018	2.7736	2.4302	3.1227	2.1377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.196	C1	N2	O7	117.196
N2	C1	H3	106.388	N2	C1	H4	107.777
N2	C1	H5	107.777	H3	C1	H4	110.740
H3	C1	H5	110.740	H4	C1	H5	113.101
O6	N2	O7	125.585

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

using model chemistry: HF/CEP-121G*

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	-0.447
2	N	0.555
3	H	0.221
4	H	0.221
5	H	0.221
6	O	-0.385
7	O	-0.385

	x	y	z	Total
	0.015	-4.129	0.000	4.129
CHELPG
AIM
ESP

	x	y	z
x	2.643	-0.041	0.000
y	-0.041	3.704	0.000
z	0.000	0.000	5.164

<r²>	52.966
(<r²>)^1/2	7.278

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

using model chemistry: HF/CEP-121G*

States and conformations

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