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	hartrees
Energy at 0K	-244.849199
Energy at 298.15K
HF Energy	-244.597456
Nuclear repulsion energy	124.230669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3085	1.97
2	A'	3103	2985	1.62
3	A'	1468	1412	11.44
4	A'	1416	1362	24.80
5	A'	1396	1343	45.94
6	A'	1133	1090	0.40
7	A'	925	889	5.46
8	A'	660	634	21.43
9	A'	602	579	3.71
10	A"	3238	3114	0.12
11	A"	1617	1555	256.75
12	A"	1455	1400	41.09
13	A"	1110	1068	9.88
14	A"	477	458	1.05
15	A"	20	19	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.327	0.000
N2	-0.010	0.169	0.000
H3	1.052	-1.631	0.000
H4	-0.497	-1.665	0.911
H5	-0.497	-1.665	-0.911
O6	0.000	0.733	-1.095
O7	0.000	0.733	1.095

	C1	N2	H3	H4	H5	O6	O7
C1		1.4960	1.0951	1.0916	1.0916	2.3330	2.3330
N2	1.4960		2.0905	2.1051	2.1051	1.2318	1.2318
H3	1.0951	2.0905		1.7975	1.7975	2.8103	2.8103
H4	1.0916	2.1051	1.7975		1.8217	3.1659	2.4563
H5	1.0916	2.1051	1.7975	1.8217		2.4563	3.1659
O6	2.3330	1.2318	2.8103	3.1659	2.4563		2.1901
O7	2.3330	1.2318	2.8103	2.4563	3.1659	2.1901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.248	C1	N2	O7	117.248
N2	C1	H3	106.542	N2	C1	H4	107.867
N2	C1	H5	107.867	H3	C1	H4	110.579
H3	C1	H5	110.579	H4	C1	H5	113.116
O6	N2	O7	125.485

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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