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	hartrees
Energy at 0K	-133.266329
Energy at 298.15K	-133.270162
HF Energy	-133.266329
Nuclear repulsion energy	63.996866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3029	7.08
2	A'	3067	2921	8.70
3	A'	3030	2887	17.01
4	A'	1767	1683	3.48
5	A'	1477	1407	13.47
6	A'	1399	1333	6.29
7	A'	1263	1204	1.60
8	A'	1065	1015	10.64
9	A'	923	879	2.86
10	A'	436	415	18.90
11	A"	3147	2998	8.18
12	A"	1493	1422	12.88
13	A"	1075	1024	0.99
14	A"	751	716	13.52
15	A"	159	151	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.487	0.000
C2	-0.843	-0.766	0.000
N3	1.252	0.490	0.000
H4	-0.522	1.456	0.000
H5	-0.211	-1.655	0.000
H6	-1.486	-0.779	0.885
H7	-1.486	-0.779	-0.885

	C1	C2	N3	H4	H5	H6	H7
C1		1.5100	1.2517	1.0998	2.1529	2.1438	2.1438
C2	1.5100		2.4418	2.2442	1.0914	1.0943	1.0943
N3	1.2517	2.4418		2.0194	2.5959	3.1447	3.1447
H4	1.0998	2.2442	2.0194		3.1263	2.5899	2.5899
H5	2.1529	1.0914	2.5959	3.1263		1.7827	1.7827
H6	2.1438	1.0943	3.1447	2.5899	1.7827		1.7700
H7	2.1438	1.0943	3.1447	2.5899	1.7827	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.677	C1	C2	H6	109.783
C1	C2	H7	109.783	C2	C1	N3	124.031
C2	C1	H4	117.760	N3	C1	H4	118.209
H5	C2	H6	109.301	H5	C2	H7	109.301
H6	C2	H7	107.946

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	0.026
2	C	-0.545
3	N	-0.209
4	H	0.171
5	H	0.192
6	H	0.182
7	H	0.182

	x	y	z	Total
	-3.014	-0.454	0.000	3.048
CHELPG
AIM
ESP

	x	y	z
x	5.669	0.355	0.000
y	0.355	4.213	0.000
z	0.000	0.000	3.394

<r²>	46.515
(<r²>)^1/2	6.820

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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