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	hartrees
Energy at 0K	-244.780263
Energy at 298.15K
HF Energy	-244.780263
Nuclear repulsion energy	123.511871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3088	1.68
2	A'	3022	2988	0.71
3	A'	1430	1414	13.83
4	A'	1376	1360	45.40
5	A'	1344	1329	64.96
6	A'	1088	1076	0.94
7	A'	891	881	15.63
8	A'	636	629	11.18
9	A'	586	579	2.85
10	A"	3154	3118	0.10
11	A"	1582	1563	286.48
12	A"	1416	1400	43.22
13	A"	1068	1056	7.64
14	A"	465	459	0.71
15	A"	15	15	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.334	0.000
N2	-0.011	0.172	0.000
H3	1.057	-1.639	0.000
H4	-0.496	-1.680	0.914
H5	-0.496	-1.680	-0.914
O6	0.000	0.737	-1.102
O7	0.000	0.737	1.102

	C1	N2	H3	H4	H5	O6	O7
C1		1.5062	1.0998	1.0961	1.0961	2.3459	2.3459
N2	1.5062		2.1029	2.1216	2.1216	1.2386	1.2386
H3	1.0998	2.1029		1.8026	1.8026	2.8246	2.8246
H4	1.0961	2.1216	1.8026		1.8277	3.1863	2.4745
H5	1.0961	2.1216	1.8026	1.8277		2.4745	3.1863
O6	2.3459	1.2386	2.8246	3.1863	2.4745		2.2046
O7	2.3459	1.2386	2.8246	2.4745	3.1863	2.2046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.121	C1	N2	O7	117.121
N2	C1	H3	106.554	N2	C1	H4	108.196
N2	C1	H5	108.196	H3	C1	H4	110.341
H3	C1	H5	110.341	H4	C1	H5	112.961
O6	N2	O7	125.737

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.426
2	N	-0.002
3	H	0.211
4	H	0.208
5	H	0.208
6	O	-0.099
7	O	-0.099

	x	y	z	Total
	0.034	-3.625	0.000	3.625
CHELPG
AIM
ESP

	x	y	z
x	3.183	-0.057	0.000
y	-0.057	4.991	0.000
z	0.000	0.000	5.744

<r²>	65.478
(<r²>)^1/2	8.092

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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