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	hartrees
Energy at 0K	-244.767921
Energy at 298.15K
HF Energy	-244.767921
Nuclear repulsion energy	125.749304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3067	1.23
2	A'	3100	2967	0.43
3	A'	1495	1431	83.47
4	A'	1463	1400	27.70
5	A'	1401	1340	8.56
6	A'	1139	1090	2.11
7	A'	961	920	14.33
8	A'	686	656	19.80
9	A'	630	603	4.66
10	A"	3236	3097	0.15
11	A"	1741	1666	288.63
12	A"	1457	1395	29.76
13	A"	1108	1060	6.86
14	A"	483	462	0.65
15	A"	23	22	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.312	0.000
N2	-0.010	0.175	0.000
H3	1.048	-1.620	0.000
H4	-0.493	-1.654	0.907
H5	-0.493	-1.654	-0.907
O6	0.000	0.723	-1.080
O7	0.000	0.723	1.080

	C1	N2	H3	H4	H5	O6	O7
C1		1.4866	1.0916	1.0880	1.0880	2.3041	2.3041
N2	1.4866		2.0829	2.0980	2.0980	1.2116	1.2116
H3	1.0916	2.0829		1.7881	1.7881	2.7847	2.7847
H4	1.0880	2.0980	1.7881		1.8146	3.1379	2.4344
H5	1.0880	2.0980	1.7881	1.8146		2.4344	3.1379
O6	2.3041	1.2116	2.7847	3.1379	2.4344		2.1603
O7	2.3041	1.2116	2.7847	2.4344	3.1379	2.1603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.924	C1	N2	O7	116.924
N2	C1	H3	106.779	N2	C1	H4	108.158
N2	C1	H5	108.158	H3	C1	H4	110.246
H3	C1	H5	110.246	H4	C1	H5	113.015
O6	N2	O7	126.134

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

using model chemistry: PBE1PBE/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	-0.369
2	N	0.580
3	H	0.202
4	H	0.196
5	H	0.196
6	O	-0.402
7	O	-0.402

	x	y	z	Total
	0.045	-3.344	0.000	3.344
CHELPG
AIM
ESP

	x	y	z
x	2.845	-0.027	0.000
y	-0.027	4.135	0.000
z	0.000	0.000	4.773

<r²>	63.127
(<r²>)^1/2	7.945

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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