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	hartrees
Energy at 0K	-168.627163
Energy at 298.15K
HF Energy	-168.505133
Nuclear repulsion energy	67.953747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3196	7.16
2	A'	3081	3081	0.84
3	A'	1545	1545	15.40
4	A'	1415	1415	8.72
5	A'	1254	1254	16.81
6	A'	1117	1117	21.13
7	A'	761	761	19.48
8	A'	539	539	1.46
9	A"	3165	3165	5.19
10	A"	1545	1545	12.47
11	A"	990	990	0.62
12	A"	128	128	2.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.994	-0.555	0.000
N2	0.000	0.614	0.000
O3	1.206	0.177	0.000
H4	-0.446	-1.497	0.000
H5	-1.619	-0.442	0.889
H6	-1.619	-0.442	-0.889

	C1	N2	O3	H4	H5	H6
C1		1.5348	2.3184	1.0892	1.0920	1.0920
N2	1.5348		1.2826	2.1575	2.1270	2.1270
O3	2.3184	1.2826		2.3516	3.0248	3.0248
H4	1.0892	2.1575	2.3516		1.8102	1.8102
H5	1.0920	2.1270	3.0248	1.8102		1.7770
H6	1.0920	2.1270	3.0248	1.8102	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.431	N2	C1	H4	109.442
N2	C1	H5	106.930	N2	C1	H6	106.930
H4	C1	H5	112.182	H4	C1	H6	112.182
H5	C1	H6	108.907

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B2PLYP=FULLultrafine/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 CH3NO (nitrosomethane)

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)