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	hartrees
Energy at 0K	-245.109439
Energy at 298.15K
HF Energy	-245.109439
Nuclear repulsion energy	125.088978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3059	2.21
2	A'	3077	2974	0.69
3	A'	1478	1429	11.30
4	A'	1428	1381	55.60
5	A'	1400	1353	51.55
6	A'	1136	1099	1.24
7	A'	926	895	15.51
8	A'	663	640	17.28
9	A'	617	596	5.35
10	A"	3196	3090	0.54
11	A"	1633	1579	298.53
12	A"	1465	1416	41.13
13	A"	1110	1073	11.80
14	A"	481	465	0.82
15	A"	19i	18i	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.324	0.000
N2	-0.009	0.175	0.000
H3	1.044	-1.630	0.000
H4	-0.493	-1.663	0.903
H5	-0.493	-1.663	-0.903
O6	0.000	0.730	-1.085
O7	0.000	0.730	1.085

	C1	N2	H3	H4	H5	O6	O7
C1		1.4990	1.0877	1.0838	1.0838	2.3223	2.3223
N2	1.4990		2.0896	2.1048	2.1048	1.2183	1.2183
H3	1.0877	2.0896		1.7830	1.7830	2.7985	2.7985
H4	1.0838	2.1048	1.7830		1.8069	3.1500	2.4500
H5	1.0838	2.1048	1.7830	1.8069		2.4500	3.1500
O6	2.3223	1.2183	2.7985	3.1500	2.4500		2.1694
O7	2.3223	1.2183	2.7985	2.4500	3.1500	2.1694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.071	C1	N2	O7	117.071
N2	C1	H3	106.691	N2	C1	H4	108.086
N2	C1	H5	108.086	H3	C1	H4	110.391
H3	C1	H5	110.391	H4	C1	H5	112.944
O6	N2	O7	125.842

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.164
2	N	0.323
3	H	0.127
4	H	0.121
5	H	0.121
6	O	-0.264
7	O	-0.264

	x	y	z	Total
	0.034	-3.489	0.000	3.490
CHELPG
AIM
ESP

	x	y	z
x	2.944	-0.025	0.000
y	-0.025	4.440	0.000
z	0.000	0.000	5.200

<r²>	64.047
(<r²>)^1/2	8.003

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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