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	hartrees
Energy at 0K	-133.244909
Energy at 298.15K	-133.248755
HF Energy	-133.244909
Nuclear repulsion energy	64.147103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3056	6.04
2	A'	3079	2945	7.92
3	A'	3012	2881	16.97
4	A'	1768	1691	2.78
5	A'	1478	1414	12.91
6	A'	1388	1328	5.18
7	A'	1247	1193	1.36
8	A'	1059	1013	10.42
9	A'	923	883	2.97
10	A'	428	410	18.05
11	A"	3156	3019	6.83
12	A"	1483	1418	12.25
13	A"	1064	1018	1.09
14	A"	747	714	13.04
15	A"	181	173	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.481	0.000
C2	-0.837	-0.771	0.000
N3	1.247	0.503	0.000
H4	-0.537	1.442	0.000
H5	-0.205	-1.657	0.000
H6	-1.481	-0.785	0.883
H7	-1.481	-0.785	-0.883

	C1	C2	N3	H4	H5	H6	H7
C1		1.5059	1.2472	1.1011	2.1475	2.1383	2.1383
C2	1.5059		2.4430	2.2330	1.0886	1.0922	1.0922
N3	1.2472	2.4430		2.0159	2.6030	3.1428	3.1428
H4	1.1011	2.2330	2.0159		3.1166	2.5742	2.5742
H5	2.1475	1.0886	2.6030	3.1166		1.7795	1.7795
H6	2.1383	1.0922	3.1428	2.5742	1.7795		1.7653
H7	2.1383	1.0922	3.1428	2.5742	1.7795	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.703	C1	C2	H6	109.756
C1	C2	H7	109.756	C2	C1	N3	124.830
C2	C1	H4	117.011	N3	C1	H4	118.159
H5	C2	H6	109.372	H5	C2	H7	109.372
H6	C2	H7	107.830

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

using model chemistry: B1B95/6-31+G**

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	-0.546
3	N	-0.202
4	H	0.167
5	H	0.190
6	H	0.182
7	H	0.182

	x	y	z	Total
	-2.956	-0.472	0.000	2.994
CHELPG
AIM
ESP

	x	y	z
x	5.668	0.385	0.000
y	0.385	4.244	0.000
z	0.000	0.000	3.366

<r²>	46.357
(<r²>)^1/2	6.809

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

using model chemistry: B1B95/6-31+G**

States and conformations

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