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	hartrees
Energy at 0K	-240.424687
Energy at 298.15K
HF Energy	-240.424687
Nuclear repulsion energy	120.846755

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'	3759	3070	5.09	27.24	0.75	0.86
2	A'	3569	2914	4.85	34.34	0.03	0.06
3	A'	1744	1424	7.42	14.50	0.75	0.86
4	A'	1651	1348	0.79	1.53	0.74	0.85
5	A'	1549	1265	13.79	11.89	0.51	0.67
6	A'	1245	1016	0.14	1.56	0.75	0.86
7	A'	1017	830	1.11	13.93	0.13	0.22
8	A'	617	503	29.47	4.63	0.68	0.81
9	A'	553	452	2.79	1.15	0.75	0.85
10	A"	3779	3085	6.44	23.18	0.75	0.86
11	A"	1804	1473	129.71	1.82	0.75	0.86
12	A"	1740	1421	76.01	12.92	0.75	0.86
13	A"	1202	982	30.83	4.45	0.75	0.86
14	A"	448	365	2.47	1.19	0.75	0.86
15	A"	23i	19i	0.01	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.363	0.000
N2	-0.004	0.167	0.000
H3	1.038	-1.698	0.000
H4	-0.509	-1.701	0.901
H5	-0.509	-1.701	-0.901
O6	0.000	0.757	-1.131
O7	0.000	0.757	1.131

	C1	N2	H3	H4	H5	O6	O7
C1		1.5298	1.0899	1.0883	1.0883	2.4031	2.4031
N2	1.5298		2.1361	2.1339	2.1339	1.2757	1.2757
H3	1.0899	2.1361		1.7896	1.7896	2.8955	2.8955
H4	1.0883	2.1339	1.7896		1.8010	3.2292	2.5209
H5	1.0883	2.1339	1.7896	1.8010		2.5209	3.2292
O6	2.4031	1.2757	2.8955	3.2292	2.5209		2.2615
O7	2.4031	1.2757	2.8955	2.5209	3.2292	2.2615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.579	C1	N2	O7	117.579
N2	C1	H3	108.077	N2	C1	H4	107.994
N2	C1	H5	107.994	H3	C1	H4	110.486
H3	C1	H5	110.486	H4	C1	H5	111.669
O6	N2	O7	124.838

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

using model chemistry: HF/STO-3G

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	-0.097
2	N	0.135
3	H	0.107
4	H	0.109
5	H	0.109
6	O	-0.182
7	O	-0.182

	x	y	z	Total
	0.015	-3.173	0.000	3.173
CHELPG
AIM
ESP

	x	y	z
x	1.115	-0.015	0.000
y	-0.015	2.149	0.000
z	0.000	0.000	3.496

<r²>	66.205
(<r²>)^1/2	8.137

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

using model chemistry: HF/STO-3G

States and conformations

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