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	hartrees
Energy at 0K	-133.178326
Energy at 298.15K	-133.182119
HF Energy	-133.178326
Nuclear repulsion energy	63.846688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3059	5.54
2	A'	2973	2954	6.98
3	A'	2859	2840	17.75
4	A'	1679	1669	1.65
5	A'	1418	1409	11.75
6	A'	1324	1316	3.88
7	A'	1191	1184	1.48
8	A'	1009	1002	8.93
9	A'	885	879	3.95
10	A'	411	408	16.86
11	A"	3037	3017	5.47
12	A"	1423	1414	9.44
13	A"	1019	1013	0.71
14	A"	714	709	11.22
15	A"	183	182	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.480	0.000
C2	-0.837	-0.781	0.000
N3	1.249	0.517	0.000
H4	-0.557	1.442	0.000
H5	-0.198	-1.670	0.000
H6	-1.486	-0.794	0.887
H7	-1.486	-0.794	-0.887

	C1	C2	N3	H4	H5	H6	H7
C1		1.5127	1.2499	1.1115	2.1590	2.1487	2.1487
C2	1.5127		2.4567	2.2397	1.0953	1.0995	1.0995
N3	1.2499	2.4567		2.0291	2.6227	3.1603	3.1603
H4	1.1115	2.2397	2.0291		3.1325	2.5783	2.5783
H5	2.1590	1.0953	2.6227	3.1325		1.7929	1.7929
H6	2.1487	1.0995	3.1603	2.5783	1.7929		1.7744
H7	2.1487	1.0995	3.1603	2.5783	1.7929	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.736	C1	C2	H6	109.676
C1	C2	H7	109.676	C2	C1	N3	125.299
C2	C1	H4	116.351	N3	C1	H4	118.350
H5	C2	H6	109.551	H5	C2	H7	109.551
H6	C2	H7	107.591

All results from a given calculation for CH₃CHN (methylmethaniminyl radical)

using model chemistry: PBEPBE/aug-cc-pVTZ

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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Number	Element	Mulliken
1	C	0.060
2	C	-0.516
3	N	-0.492
4	H	0.322
5	H	0.221
6	H	0.203
7	H	0.203

	x	y	z	Total
	-2.902	-0.536	0.000	2.951
CHELPG
AIM
ESP

	x	y	z
x	6.266	0.492	0.000
y	0.492	5.153	0.000
z	0.000	0.000	4.046

<r²>	46.818
(<r²>)^1/2	6.842

All results from a given calculation for CH3CHN (methylmethaniminyl radical)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHN (methylmethaniminyl radical)