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	hartrees
Energy at 0K	-133.265265
Energy at 298.15K	-133.269173
HF Energy	-133.265265
Nuclear repulsion energy	64.180458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3188	5.78
2	A'	3085	3085	6.80
3	A'	3017	3017	15.03
4	A'	1767	1767	1.04
5	A'	1502	1502	13.09
6	A'	1406	1406	6.39
7	A'	1261	1261	1.85
8	A'	1073	1073	9.28
9	A'	926	926	2.35
10	A'	443	443	17.52
11	A"	3157	3157	8.18
12	A"	1511	1511	12.10
13	A"	1080	1080	0.52
14	A"	748	748	12.34
15	A"	208	208	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.487	0.000
C2	-0.835	-0.774	0.000
N3	1.242	0.502	0.000
H4	-0.537	1.448	0.000
H5	-0.193	-1.652	0.000
H6	-1.477	-0.795	0.883
H7	-1.477	-0.795	-0.883

	C1	C2	N3	H4	H5	H6	H7
C1		1.5123	1.2422	1.1008	2.1481	2.1455	2.1455
C2	1.5123		2.4379	2.2416	1.0886	1.0917	1.0917
N3	1.2422	2.4379		2.0149	2.5886	3.1390	3.1390
H4	1.1008	2.2416	2.0149		3.1194	2.5869	2.5869
H5	2.1481	1.0886	2.5886	3.1194		1.7788	1.7788
H6	2.1455	1.0917	3.1390	2.5869	1.7788		1.7662
H7	2.1455	1.0917	3.1390	2.5869	1.7788	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.298	C1	C2	H6	109.907
C1	C2	H7	109.907	C2	C1	N3	124.221
C2	C1	H4	117.278	N3	C1	H4	118.500
H5	C2	H6	109.349	H5	C2	H7	109.349
H6	C2	H7	107.992

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

using model chemistry: M06-2X/6-311G*

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	-0.063
2	C	-0.715
3	N	-0.204
4	H	0.230
5	H	0.255
6	H	0.249
7	H	0.249

	x	y	z	Total
	-2.753	-0.389	0.000	2.780
CHELPG
AIM
ESP

	x	y	z
x	5.102	0.332	0.000
y	0.332	3.932	0.000
z	0.000	0.000	2.922

<r²>	46.253
(<r²>)^1/2	6.801

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

using model chemistry: M06-2X/6-311G*

States and conformations

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