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	hartrees
Energy at 0K	-242.685327
Energy at 298.15K
HF Energy	-242.253475
Nuclear repulsion energy	121.800622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3049	1.47
2	A'	3172	2963	0.47
3	A'	1592	1488	13.04
4	A'	1493	1395	1.36
5	A'	1291	1206	51.80
6	A'	1191	1113	0.44
7	A'	867	810	1.01
8	A'	630	588	32.49
9	A'	558	521	6.22
10	A"	3296	3079	0.06
11	A"	1597	1492	0.00
12	A"	1485	1387	144.59
13	A"	1131	1056	29.04
14	A"	446	417	0.54
15	A"	25	24	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	-1.340	0.000
N2	-0.015	0.168	0.000
H3	1.046	-1.650	0.000
H4	-0.503	-1.660	0.904
H5	-0.503	-1.660	-0.904
O6	0.003	0.740	-1.134
O7	0.003	0.740	1.134

	C1	N2	H3	H4	H5	O6	O7
C1		1.5074	1.0878	1.0836	1.0836	2.3686	2.3686
N2	1.5074		2.1040	2.0960	2.0960	1.2705	1.2705
H3	1.0878	2.1040		1.7925	1.7925	2.8431	2.8431
H4	1.0836	2.0960	1.7925		1.8071	3.1881	2.4627
H5	1.0836	2.0960	1.7925	1.8071		2.4627	3.1881
O6	2.3686	1.2705	2.8431	3.1881	2.4627		2.2686
O7	2.3686	1.2705	2.8431	2.4627	3.1881	2.2686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.747	C1	N2	O7	116.747
N2	C1	H3	107.228	N2	C1	H4	106.846
N2	C1	H5	106.846	H3	C1	H4	111.277
H3	C1	H5	111.277	H4	C1	H5	112.995
O6	N2	O7	126.455

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

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

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