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	hartrees
Energy at 0K	-243.582639
Energy at 298.15K
HF Energy	-243.582639
Nuclear repulsion energy	124.301366

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'	3388	3050	5.57	41.10	0.71	0.83
2	A'	3275	2949	3.17	126.43	0.02	0.04
3	A'	1628	1466	21.76	11.47	0.75	0.86
4	A'	1589	1431	0.97	2.20	0.34	0.50
5	A'	1510	1360	49.72	15.63	0.33	0.50
6	A'	1279	1151	1.91	1.84	0.75	0.85
7	A'	973	876	0.33	12.44	0.11	0.21
8	A'	693	624	50.28	6.00	0.58	0.74
9	A'	651	586	12.57	2.36	0.72	0.84
10	A"	3421	3080	1.13	35.08	0.75	0.86
11	A"	1646	1482	131.68	6.76	0.75	0.86
12	A"	1592	1433	441.55	3.92	0.75	0.86
13	A"	1212	1092	113.43	4.40	0.75	0.86
14	A"	504	453	1.60	2.35	0.75	0.86
15	A"	18	16	0.05	0.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.328	0.000
N2	-0.009	0.163	0.000
H3	1.034	-1.639	0.000
H4	-0.494	-1.661	0.894
H5	-0.494	-1.661	-0.894
O6	0.001	0.736	-1.095
O7	0.001	0.736	1.095

	C1	N2	H3	H4	H5	O6	O7
C1		1.4910	1.0788	1.0749	1.0749	2.3364	2.3364
N2	1.4910		2.0821	2.0885	2.0885	1.2356	1.2356
H3	1.0788	2.0821		1.7703	1.7703	2.8118	2.8118
H4	1.0749	2.0885	1.7703		1.7885	3.1538	2.4558
H5	1.0749	2.0885	1.7703	1.7885		2.4558	3.1538
O6	2.3364	1.2356	2.8118	3.1538	2.4558		2.1892
O7	2.3364	1.2356	2.8118	2.4558	3.1538	2.1892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.629	C1	N2	O7	117.629
N2	C1	H3	107.140	N2	C1	H4	107.863
N2	C1	H5	107.863	H3	C1	H4	110.570
H3	C1	H5	110.570	H4	C1	H5	112.607
O6	N2	O7	124.724

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

using model chemistry: HF/SDD

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	-0.402
2	N	0.314
3	H	0.249
4	H	0.246
5	H	0.246
6	O	-0.327
7	O	-0.327

	x	y	z	Total
	0.020	-4.711	0.000	4.711
CHELPG
AIM
ESP

	x	y	z
x	2.206	-0.054	0.000
y	-0.054	3.295	0.000
z	0.000	0.000	5.429

<r²>	65.126
(<r²>)^1/2	8.070

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

using model chemistry: HF/SDD

States and conformations

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