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	hartrees
Energy at 0K	-245.133452
Energy at 298.15K
HF Energy	-245.133452
Nuclear repulsion energy	125.153074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3065	2.00
2	A'	3076	2980	0.75
3	A'	1478	1432	11.89
4	A'	1432	1387	42.81
5	A'	1403	1359	52.64
6	A'	1138	1102	0.78
7	A'	927	899	11.94
8	A'	663	643	16.26
9	A'	617	598	4.88
10	A"	3196	3096	0.19
11	A"	1619	1568	336.36
12	A"	1466	1420	47.78
13	A"	1112	1078	13.11
14	A"	482	467	1.13
15	A"	34	33	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.324	0.000
N2	-0.009	0.174	0.000
H3	1.044	-1.627	0.000
H4	-0.491	-1.664	0.903
H5	-0.491	-1.664	-0.903
O6	0.000	0.730	-1.083
O7	0.000	0.730	1.083

	C1	N2	H3	H4	H5	O6	O7
C1		1.4981	1.0871	1.0831	1.0831	2.3222	2.3222
N2	1.4981		2.0864	2.1040	2.1040	1.2177	1.2177
H3	1.0871	2.0864		1.7820	1.7820	2.7961	2.7961
H4	1.0831	2.1040	1.7820		1.8063	3.1496	2.4508
H5	1.0831	2.1040	1.7820	1.8063		2.4508	3.1496
O6	2.3222	1.2177	2.7961	3.1496	2.4508		2.1666
O7	2.3222	1.2177	2.7961	2.4508	3.1496	2.1666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.166	C1	N2	O7	117.166
N2	C1	H3	106.542	N2	C1	H4	108.124
N2	C1	H5	108.124	H3	C1	H4	110.399
H3	C1	H5	110.399	H4	C1	H5	112.991
O6	N2	O7	125.651

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.749
2	N	0.712
3	H	0.305
4	H	0.346
5	H	0.346
6	O	-0.480
7	O	-0.480

	x	y	z	Total
	0.021	-3.596	0.000	3.596
CHELPG
AIM
ESP

	x	y	z
x	3.545	-0.035	0.000
y	-0.035	5.214	0.000
z	0.000	0.000	5.756

<r²>	64.183
(<r²>)^1/2	8.011

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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