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	hartrees
Energy at 0K	-244.539614
Energy at 298.15K
HF Energy	-243.687900
Nuclear repulsion energy	125.804414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3056	0.89
2	A'	3145	2961	0.91
3	A'	1520	1431	25.97
4	A'	1503	1416	57.03
5	A'	1452	1367	2.86
6	A'	1179	1110	1.19
7	A'	975	918	5.42
8	A'	696	655	27.69
9	A'	638	601	6.06
10	A"	3272	3081	0.06
11	A"	1738	1637	301.95
12	A"	1505	1417	33.75
13	A"	1146	1079	11.94
14	A"	492	463	0.82
15	A"	36i	34i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.309	0.000
N2	-0.011	0.173	0.000
H3	1.044	-1.616	0.000
H4	-0.494	-1.648	0.903
H5	-0.494	-1.648	-0.903
O6	0.001	0.722	-1.082
O7	0.001	0.722	1.082

	C1	N2	H3	H4	H5	O6	O7
C1		1.4823	1.0872	1.0840	1.0840	2.3017	2.3017
N2	1.4823		2.0762	2.0894	2.0894	1.2132	1.2132
H3	1.0872	2.0762		1.7837	1.7837	2.7792	2.7792
H4	1.0840	2.0894	1.7837		1.8062	3.1310	2.4282
H5	1.0840	2.0894	1.7837	1.8062		2.4282	3.1310
O6	2.3017	1.2132	2.7792	3.1310	2.4282		2.1632
O7	2.3017	1.2132	2.7792	2.4282	3.1310	2.1632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.924	C1	N2	O7	116.924
N2	C1	H3	106.805	N2	C1	H4	108.005
N2	C1	H5	108.005	H3	C1	H4	110.475
H3	C1	H5	110.475	H4	C1	H5	112.830
O6	N2	O7	126.128

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

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

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