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	hartrees
Energy at 0K	-244.968127
Energy at 298.15K	-244.972721
HF Energy	-244.968127
Nuclear repulsion energy	122.750500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3086	3.67
2	A'	3021	2997	1.24
3	A'	1463	1451	9.56
4	A'	1381	1370	3.51
5	A'	1323	1313	103.38
6	A'	1100	1092	0.96
7	A'	865	858	18.21
8	A'	619	614	12.28
9	A'	572	568	4.49
10	A"	3141	3116	2.19
11	A"	1561	1548	177.41
12	A"	1449	1437	45.48
13	A"	1075	1066	8.53
14	A"	457	453	0.45
15	A"	23	23	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	-1.336	0.000
N2	-0.057	0.183	0.000
H3	1.074	-1.618	0.000
H4	-0.471	-1.706	0.910
H5	-0.471	-1.706	-0.910
O6	0.012	0.735	-1.102
O7	0.012	0.735	1.102

	C1	N2	H3	H4	H5	O6	O7
C1		1.5204	1.0993	1.0949	1.0949	2.3456	2.3456
N2	1.5204		2.1271	2.1375	2.1375	1.2343	1.2343
H3	1.0993	2.1271		1.7959	1.7959	2.8072	2.8072
H4	1.0949	2.1375	1.7959		1.8199	3.2000	2.4958
H5	1.0949	2.1375	1.7959	1.8199		2.4958	3.2000
O6	2.3456	1.2343	2.8072	3.2000	2.4958		2.2039
O7	2.3456	1.2343	2.8072	2.4958	3.2000	2.2039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.362	C1	N2	O7	116.362
N2	C1	H3	107.489	N2	C1	H4	108.536
N2	C1	H5	108.536	H3	C1	H4	109.861
H3	C1	H5	109.861	H4	C1	H5	112.416
O6	N2	O7	126.450

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

using model chemistry: BLYP/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	-0.304
2	N	0.419
3	H	0.195
4	H	0.187
5	H	0.187
6	O	-0.342
7	O	-0.342

	x	y	z	Total
	0.052	-3.298	0.000	3.298
CHELPG
AIM
ESP

	x	y	z
x	2.564	-0.022	0.000
y	-0.022	4.076	0.000
z	0.000	0.000	4.831

<r²>	65.648
(<r²>)^1/2	8.102

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

using model chemistry: BLYP/6-31G*

States and conformations

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