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	hartrees
Energy at 0K	-244.918219
Energy at 298.15K
HF Energy	-244.918219
Nuclear repulsion energy	122.485536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3081	1.81
2	A'	3101	2983	0.24
3	A'	1515	1457	17.66
4	A'	1454	1399	0.35
5	A'	1319	1269	86.49
6	A'	1159	1115	1.18
7	A'	883	849	7.98
8	A'	642	618	21.33
9	A'	587	565	4.25
10	A"	3238	3115	0.18
11	A"	1546	1487	64.49
12	A"	1487	1431	137.25
13	A"	1123	1080	15.55
14	A"	471	454	0.49
15	A"	41	40	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	-1.337	0.000
N2	-0.012	0.165	0.000
H3	1.047	-1.654	0.000
H4	-0.499	-1.674	0.905
H5	-0.499	-1.674	-0.905
O6	0.002	0.742	-1.118
O7	0.002	0.742	1.118

	C1	N2	H3	H4	H5	O6	O7
C1		1.5021	1.0922	1.0876	1.0876	2.3614	2.3614
N2	1.5021		2.1046	2.1063	2.1063	1.2589	1.2589
H3	1.0922	2.1046		1.7916	1.7916	2.8435	2.8435
H4	1.0876	2.1063	1.7916		1.8095	3.1911	2.4769
H5	1.0876	2.1063	1.7916	1.8095		2.4769	3.1911
O6	2.3614	1.2589	2.8435	3.1911	2.4769		2.2369
O7	2.3614	1.2589	2.8435	2.4769	3.1911	2.2369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.303	C1	N2	O7	117.303
N2	C1	H3	107.382	N2	C1	H4	107.773
N2	C1	H5	107.773	H3	C1	H4	110.554
H3	C1	H5	110.554	H4	C1	H5	112.587
O6	N2	O7	125.361

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

using model chemistry: B3LYP/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	-0.237
2	N	0.194
3	H	0.211
4	H	0.200
5	H	0.200
6	O	-0.284
7	O	-0.284

	x	y	z	Total
	0.064	-3.848	0.000	3.848
CHELPG
AIM
ESP

	x	y	z
x	2.256	-0.033	0.000
y	-0.033	3.662	0.000
z	0.000	0.000	4.926

<r²>	66.019
(<r²>)^1/2	8.125

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

using model chemistry: B3LYP/6-31G

States and conformations

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