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	hartrees
Energy at 0K	-244.633402
Energy at 298.15K
HF Energy	-243.769268
Nuclear repulsion energy	125.535065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3207	1.69
2	A'	3111	3111	1.60
3	A'	1502	1502	11.37
4	A'	1469	1469	72.99
5	A'	1440	1440	4.85
6	A'	1163	1163	0.54
7	A'	958	958	5.91
8	A'	683	683	25.86
9	A'	626	626	5.79
10	A"	3235	3235	0.25
11	A"	1645	1645	352.47
12	A"	1487	1487	46.89
13	A"	1126	1126	18.69
14	A"	486	486	1.00
15	A"	28	28	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.316	0.000
N2	-0.011	0.173	0.000
H3	1.044	-1.618	0.000
H4	-0.493	-1.653	0.903
H5	-0.493	-1.653	-0.903
O6	0.001	0.726	-1.082
O7	0.001	0.726	1.082

	C1	N2	H3	H4	H5	O6	O7
C1		1.4895	1.0864	1.0830	1.0830	2.3109	2.3109
N2	1.4895		2.0790	2.0941	2.0941	1.2151	1.2151
H3	1.0864	2.0790		1.7834	1.7834	2.7847	2.7847
H4	1.0830	2.0941	1.7834		1.8057	3.1376	2.4365
H5	1.0830	2.0941	1.7834	1.8057		2.4365	3.1376
O6	2.3109	1.2151	2.7847	3.1376	2.4365		2.1644
O7	2.3109	1.2151	2.7847	2.4365	3.1376	2.1644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.035	C1	N2	O7	117.035
N2	C1	H3	106.578	N2	C1	H4	107.937
N2	C1	H5	107.937	H3	C1	H4	110.582
H3	C1	H5	110.582	H4	C1	H5	112.950
O6	N2	O7	125.908

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

using model chemistry: QCISD/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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All results from a given calculation for CH3NO2 (Methane, nitro-)

using model chemistry: QCISD/Def2TZVPP

States and conformations

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