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	hartrees
Energy at 0K	-244.670578
Energy at 298.15K
HF Energy	-244.670578
Nuclear repulsion energy	123.380764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3090	1.15
2	A'	3120	2985	0.04
3	A'	1516	1451	19.89
4	A'	1461	1397	0.28
5	A'	1367	1307	95.45
6	A'	1167	1117	1.83
7	A'	918	878	7.91
8	A'	665	636	22.85
9	A'	605	579	4.12
10	A"	3266	3124	0.00
11	A"	1592	1523	142.60
12	A"	1499	1434	83.75
13	A"	1133	1084	12.35
14	A"	483	462	0.49
15	A"	46	44	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	-1.325	0.000
N2	-0.012	0.163	0.000
H3	1.046	-1.643	0.000
H4	-0.498	-1.664	0.904
H5	-0.498	-1.664	-0.904
O6	0.002	0.736	-1.110
O7	0.002	0.736	1.110

	C1	N2	H3	H4	H5	O6	O7
C1		1.4880	1.0916	1.0870	1.0870	2.3409	2.3409
N2	1.4880		2.0934	2.0957	2.0957	1.2493	1.2493
H3	1.0916	2.0934		1.7890	1.7890	2.8255	2.8255
H4	1.0870	2.0957	1.7890		1.8076	3.1728	2.4604
H5	1.0870	2.0957	1.7890	1.8076		2.4604	3.1728
O6	2.3409	1.2493	2.8255	3.1728	2.4604		2.2200
O7	2.3409	1.2493	2.8255	2.4604	3.1728	2.2200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.294	C1	N2	O7	117.294
N2	C1	H3	107.493	N2	C1	H4	107.929
N2	C1	H5	107.929	H3	C1	H4	110.403
H3	C1	H5	110.403	H4	C1	H5	112.493
O6	N2	O7	125.379

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

using model chemistry: HSEh1PBE/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	-0.307
2	N	0.195
3	H	0.239
4	H	0.226
5	H	0.226
6	O	-0.289
7	O	-0.289

	x	y	z	Total
	0.069	-3.883	0.000	3.884
CHELPG
AIM
ESP

	x	y	z
x	2.252	-0.036	0.000
y	-0.036	3.597	0.000
z	0.000	0.000	4.906

<r²>	65.257
(<r²>)^1/2	8.078

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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