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	hartrees
Energy at 0K	-244.784955
Energy at 298.15K
HF Energy	-244.784955
Nuclear repulsion energy	125.274966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3068	1.40
2	A'	3109	2968	0.55
3	A'	1491	1424	61.41
4	A'	1471	1405	44.58
5	A'	1412	1348	13.92
6	A'	1140	1088	1.43
7	A'	955	912	10.96
8	A'	678	648	19.36
9	A'	621	593	4.58
10	A"	3246	3100	0.00
11	A"	1711	1634	368.15
12	A"	1466	1399	37.53
13	A"	1116	1066	9.28
14	A"	488	466	0.85
15	A"	36	34	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.316	0.000
N2	-0.011	0.171	0.000
H3	1.049	-1.620	0.000
H4	-0.493	-1.659	0.907
H5	-0.493	-1.659	-0.907
O6	0.000	0.728	-1.084
O7	0.000	0.728	1.084

	C1	N2	H3	H4	H5	O6	O7
C1		1.4875	1.0915	1.0878	1.0878	2.3137	2.3137
N2	1.4875		2.0812	2.0989	2.0989	1.2187	1.2187
H3	1.0915	2.0812		1.7888	1.7888	2.7905	2.7905
H4	1.0878	2.0989	1.7888		1.8139	3.1473	2.4438
H5	1.0878	2.0989	1.7888	1.8139		2.4438	3.1473
O6	2.3137	1.2187	2.7905	3.1473	2.4438		2.1685
O7	2.3137	1.2187	2.7905	2.4438	3.1473	2.1685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.162	C1	N2	O7	117.162
N2	C1	H3	106.594	N2	C1	H4	108.175
N2	C1	H5	108.175	H3	C1	H4	110.335
H3	C1	H5	110.335	H4	C1	H5	112.974
O6	N2	O7	125.655

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.416
2	N	0.098
3	H	0.212
4	H	0.208
5	H	0.208
6	O	-0.155
7	O	-0.155

	x	y	z	Total
	0.031	-3.763	0.000	3.763
CHELPG
AIM
ESP

	x	y	z
x	3.037	-0.051	0.000
y	-0.051	4.541	0.000
z	0.000	0.000	5.498

<r²>	63.983
(<r²>)^1/2	7.999

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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