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	hartrees
Energy at 0K	-243.761555
Energy at 298.15K
HF Energy	-243.761555
Nuclear repulsion energy	127.856821

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'	3315	3017	3.30	40.75	0.69	0.82
2	A'	3223	2934	2.16	115.68	0.02	0.04
3	A'	1670	1520	103.27	13.76	0.42	0.59
4	A'	1597	1454	12.89	5.78	0.72	0.84
5	A'	1548	1409	0.28	0.24	0.73	0.84
6	A'	1263	1149	2.03	0.29	0.67	0.80
7	A'	1048	954	5.72	11.10	0.08	0.15
8	A'	745	678	37.82	4.53	0.46	0.63
9	A'	698	635	14.32	1.61	0.56	0.72
10	A"	3349	3048	1.23	36.10	0.75	0.86
11	A"	1832	1668	653.73	1.27	0.75	0.86
12	A"	1585	1442	43.89	6.19	0.75	0.86
13	A"	1220	1111	33.97	1.69	0.75	0.86
14	A"	529	482	1.88	1.32	0.75	0.86
15	A"	16i	14i	0.05	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.304	0.000
N2	-0.009	0.177	0.000
H3	1.037	-1.602	0.000
H4	-0.489	-1.638	0.897
H5	-0.489	-1.638	-0.897
O6	0.000	0.716	-1.054
O7	0.000	0.716	1.054

	C1	N2	H3	H4	H5	O6	O7
C1		1.4804	1.0793	1.0750	1.0750	2.2784	2.2784
N2	1.4804		2.0643	2.0806	2.0806	1.1840	1.1840
H3	1.0793	2.0643		1.7710	1.7710	2.7501	2.7501
H4	1.0750	2.0806	1.7710		1.7930	3.0966	2.4103
H5	1.0750	2.0806	1.7710	1.7930		2.4103	3.0966
O6	2.2784	1.1840	2.7501	3.0966	2.4103		2.1077
O7	2.2784	1.1840	2.7501	2.4103	3.0966	2.1077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.110	C1	N2	O7	117.110
N2	C1	H3	106.447	N2	C1	H4	107.961
N2	C1	H5	107.961	H3	C1	H4	110.587
H3	C1	H5	110.587	H4	C1	H5	113.011
O6	N2	O7	125.762

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

using model chemistry: HF/cc-pVTZ

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	-0.146
2	N	0.447
3	H	0.124
4	H	0.127
5	H	0.127
6	O	-0.340
7	O	-0.340

	x	y	z	Total
	0.017	-3.939	0.000	3.939
CHELPG
AIM
ESP

	x	y	z
x	2.777	-0.020	0.000
y	-0.020	3.910	0.000
z	0.000	0.000	5.014

<r²>	62.052
(<r²>)^1/2	7.877

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

using model chemistry: HF/cc-pVTZ

States and conformations

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