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	hartrees
Energy at 0K	-243.759947
Energy at 298.15K
HF Energy	-243.759947
Nuclear repulsion energy	127.894444

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'	3314	3011	2.90	37.04	0.68	0.81
2	A'	3224	2929	2.60	118.72	0.01	0.02
3	A'	1672	1519	90.60	18.68	0.38	0.55
4	A'	1596	1451	13.66	4.19	0.70	0.82
5	A'	1550	1408	0.33	0.07	0.66	0.80
6	A'	1263	1147	1.44	0.31	0.50	0.67
7	A'	1049	953	4.08	13.08	0.06	0.11
8	A'	745	677	35.71	4.16	0.35	0.52
9	A'	700	636	13.35	1.32	0.45	0.62
10	A"	3348	3042	0.82	32.59	0.75	0.86
11	A"	1820	1653	688.46	2.12	0.75	0.86
12	A"	1586	1441	48.52	4.76	0.75	0.86
13	A"	1220	1108	35.41	1.20	0.75	0.86
14	A"	529	480	2.18	1.08	0.75	0.86
15	A"	26	24	0.07	0.35	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	1.038	-1.602	0.000
H4	-0.489	-1.639	0.897
H5	-0.489	-1.639	-0.897
O6	0.000	0.717	-1.053
O7	0.000	0.717	1.053

	C1	N2	H3	H4	H5	O6	O7
C1		1.4810	1.0793	1.0751	1.0751	2.2786	2.2786
N2	1.4810		2.0637	2.0810	2.0810	1.1833	1.1833
H3	1.0793	2.0637		1.7713	1.7713	2.7493	2.7493
H4	1.0751	2.0810	1.7713		1.7938	3.0965	2.4105
H5	1.0751	2.0810	1.7713	1.7938		2.4105	3.0965
O6	2.2786	1.1833	2.7493	3.0965	2.4105		2.1059
O7	2.2786	1.1833	2.7493	2.4105	3.0965	2.1059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.132	C1	N2	O7	117.132
N2	C1	H3	106.363	N2	C1	H4	107.948
N2	C1	H5	107.948	H3	C1	H4	110.607
H3	C1	H5	110.607	H4	C1	H5	113.070
O6	N2	O7	125.720

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.259
2	N	0.766
3	H	0.148
4	H	0.155
5	H	0.155
6	O	-0.741
7	O	-0.741

	x	y	z	Total
	0.007	-3.961	0.000	3.961
CHELPG
AIM
ESP

	x	y	z
x	3.159	-0.025	0.000
y	-0.025	4.376	0.000
z	0.000	0.000	5.297

<r²>	62.129
(<r²>)^1/2	7.882

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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