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	hartrees
Energy at 0K	-244.976434
Energy at 298.15K
HF Energy	-244.976434
Nuclear repulsion energy	121.341297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3081	5.50
2	A'	3095	2975	0.98
3	A'	1495	1437	23.12
4	A'	1446	1390	2.39
5	A'	1307	1256	74.78
6	A'	1148	1104	2.20
7	A'	874	840	5.34
8	A'	623	599	24.91
9	A'	574	552	3.80
10	A"	3239	3113	1.51
11	A"	1515	1456	41.15
12	A"	1463	1406	192.05
13	A"	1111	1068	16.20
14	A"	458	440	0.51
15	A"	16	15	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.348	0.000
N2	-0.010	0.161	0.000
H3	1.048	-1.666	0.000
H4	-0.499	-1.689	0.906
H5	-0.499	-1.689	-0.906
O6	0.001	0.750	-1.131
O7	0.001	0.750	1.131

	C1	N2	H3	H4	H5	O6	O7
C1		1.5095	1.0940	1.0901	1.0901	2.3835	2.3835
N2	1.5095		2.1117	2.1177	2.1177	1.2748	1.2748
H3	1.0940	2.1117		1.7932	1.7932	2.8657	2.8657
H4	1.0901	2.1177	1.7932		1.8129	3.2171	2.5000
H5	1.0901	2.1177	1.7932	1.8129		2.5000	3.2171
O6	2.3835	1.2748	2.8657	3.2171	2.5000		2.2613
O7	2.3835	1.2748	2.8657	2.5000	3.2171	2.2613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.501	C1	N2	O7	117.501
N2	C1	H3	107.335	N2	C1	H4	108.017
N2	C1	H5	108.017	H3	C1	H4	110.380
H3	C1	H5	110.380	H4	C1	H5	112.517
O6	N2	O7	124.976

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

using model chemistry: B3LYP/LANL2DZ

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	-0.507
2	N	0.184
3	H	0.259
4	H	0.255
5	H	0.255
6	O	-0.223
7	O	-0.223

	x	y	z	Total
	0.031	-4.093	0.000	4.093
CHELPG
AIM
ESP

	x	y	z
x	2.320	-0.064	0.000
y	-0.064	3.732	0.000
z	0.000	0.000	5.246

<r²>	67.057
(<r²>)^1/2	8.189

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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