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	hartrees
Energy at 0K	-243.772985
Energy at 298.15K	-243.777870
HF Energy	-243.772985
Nuclear repulsion energy	127.899689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3318	3008	3.10
2	A'	3227	2925	2.26
3	A'	1668	1512	100.24
4	A'	1597	1447	13.01
5	A'	1550	1405	0.37
6	A'	1263	1145	1.82
7	A'	1049	950	5.34
8	A'	745	675	37.13
9	A'	698	633	14.39
10	A"	3353	3039	1.07
11	A"	1820	1649	679.98
12	A"	1584	1436	46.90
13	A"	1219	1105	36.08
14	A"	528	479	2.00
15	A"	16	15	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.034	-1.293	0.000
N2	-0.144	0.176	0.000
H3	1.097	-1.479	0.000
H4	-0.416	-1.678	0.897
H5	-0.416	-1.678	-0.897
O6	0.034	0.710	-1.042
O7	0.034	0.710	1.042

	C1	N2	H3	H4	H5	O6	O7
C1		1.4793	1.0795	1.0746	1.0746	2.2572	2.2572
N2	1.4793		2.0687	2.0770	2.0770	1.1841	1.1841
H3	1.0795	2.0687		1.7703	1.7703	2.6470	2.6470
H4	1.0746	2.0770	1.7703		1.7932	3.1081	2.4338
H5	1.0746	2.0770	1.7703	1.7932		2.4338	3.1081
O6	2.2572	1.1841	2.6470	3.1081	2.4338		2.0838
O7	2.2572	1.1841	2.6470	2.4338	3.1081	2.0838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	115.432	C1	N2	O7	115.432
N2	C1	H3	106.853	N2	C1	H4	107.775
N2	C1	H5	107.775	H3	C1	H4	110.535
H3	C1	H5	110.535	H4	C1	H5	113.094
O6	N2	O7	123.256

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

using model chemistry: HF/Def2TZVPP

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	-0.092
2	N	0.572
3	H	0.108
4	H	0.123
5	H	0.123
6	O	-0.417
7	O	-0.417

	x	y	z	Total
	0.013	-3.977	0.000	3.977
CHELPG
AIM
ESP

	x	y	z
x	2.883	-0.027	0.000
y	-0.027	4.033	0.000
z	0.000	0.000	5.166

<r²>	62.089
(<r²>)^1/2	7.880

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

using model chemistry: HF/Def2TZVPP

States and conformations

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