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	hartrees
Energy at 0K	-244.824371
Energy at 298.15K
HF Energy	-244.824371
Nuclear repulsion energy	123.470472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3087	1.11
2	A'	3128	2983	0.03
3	A'	1518	1448	19.52
4	A'	1461	1394	0.24
5	A'	1367	1304	91.62
6	A'	1167	1113	1.67
7	A'	917	875	7.16
8	A'	661	631	23.87
9	A'	604	576	4.33
10	A"	3272	3120	0.00
11	A"	1590	1516	140.00
12	A"	1502	1432	87.02
13	A"	1131	1079	13.45
14	A"	476	454	0.42
15	A"	45	42	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	-1.324	0.000
N2	-0.012	0.163	0.000
H3	1.044	-1.642	0.000
H4	-0.498	-1.661	0.902
H5	-0.498	-1.661	-0.902
O6	0.002	0.736	-1.109
O7	0.002	0.736	1.109

	C1	N2	H3	H4	H5	O6	O7
C1		1.4871	1.0892	1.0848	1.0848	2.3397	2.3397
N2	1.4871		2.0907	2.0921	2.0921	1.2487	1.2487
H3	1.0892	2.0907		1.7859	1.7859	2.8230	2.8230
H4	1.0848	2.0921	1.7859		1.8043	3.1688	2.4572
H5	1.0848	2.0921	1.7859	1.8043		2.4572	3.1688
O6	2.3397	1.2487	2.8230	3.1688	2.4572		2.2188
O7	2.3397	1.2487	2.8230	2.4572	3.1688	2.2188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.304	C1	N2	O7	117.304
N2	C1	H3	107.482	N2	C1	H4	107.846
N2	C1	H5	107.846	H3	C1	H4	110.467
H3	C1	H5	110.467	H4	C1	H5	112.532
O6	N2	O7	125.361

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

using model chemistry: B1B95/6-31G

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	-0.282
2	N	0.185
3	H	0.232
4	H	0.220
5	H	0.220
6	O	-0.287
7	O	-0.287

	x	y	z	Total
	0.067	-3.906	0.000	3.906
CHELPG
AIM
ESP

	x	y	z
x	2.242	-0.036	0.000
y	-0.036	3.574	0.000
z	0.000	0.000	4.902

<r²>	65.144
(<r²>)^1/2	8.071

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

using model chemistry: B1B95/6-31G

States and conformations

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