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	hartrees
Energy at 0K	-245.029716
Energy at 298.15K
HF Energy	-245.029716
Nuclear repulsion energy	124.902640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3064	1.89
2	A'	3081	2973	0.82
3	A'	1473	1422	11.88
4	A'	1438	1387	75.31
5	A'	1400	1351	22.50
6	A'	1136	1096	1.40
7	A'	928	896	14.50
8	A'	664	641	17.71
9	A'	616	594	4.98
10	A"	3208	3095	0.65
11	A"	1672	1614	258.78
12	A"	1461	1410	31.82
13	A"	1106	1067	8.99
14	A"	476	459	0.64
15	A"	16i	15i	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.324	0.000
N2	-0.010	0.176	0.000
H3	1.048	-1.632	0.000
H4	-0.494	-1.664	0.907
H5	-0.494	-1.664	-0.907
O6	0.001	0.729	-1.087
O7	0.001	0.729	1.087

	C1	N2	H3	H4	H5	O6	O7
C1		1.4997	1.0916	1.0877	1.0877	2.3233	2.3233
N2	1.4997		2.0945	2.1077	2.1077	1.2202	1.2202
H3	1.0916	2.0945		1.7891	1.7891	2.8025	2.8025
H4	1.0877	2.1077	1.7891		1.8140	3.1545	2.4506
H5	1.0877	2.1077	1.7891	1.8140		2.4506	3.1545
O6	2.3233	1.2202	2.8025	3.1545	2.4506		2.1749
O7	2.3233	1.2202	2.8025	2.4506	3.1545	2.1749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.968	C1	N2	O7	116.968
N2	C1	H3	106.802	N2	C1	H4	108.036
N2	C1	H5	108.036	H3	C1	H4	110.364
H3	C1	H5	110.364	H4	C1	H5	112.992
O6	N2	O7	126.043

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.315
2	N	0.533
3	H	0.179
4	H	0.172
5	H	0.172
6	O	-0.371
7	O	-0.371

	x	y	z	Total
	0.041	-3.347	0.000	3.347
CHELPG
AIM
ESP

	x	y	z
x	2.839	-0.024	0.000
y	-0.024	4.189	0.000
z	0.000	0.000	4.806

<r²>	63.868
(<r²>)^1/2	7.992

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

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