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	hartrees
Energy at 0K	-133.150118
Energy at 298.15K	-133.153987
HF Energy	-133.150118
Nuclear repulsion energy	64.142996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3045	4.99
2	A'	3065	2933	5.84
3	A'	3007	2877	16.29
4	A'	1766	1690	1.61
5	A'	1468	1405	9.76
6	A'	1378	1319	3.96
7	A'	1244	1190	1.46
8	A'	1061	1015	10.31
9	A'	923	883	3.54
10	A'	425	407	17.43
11	A"	3141	3006	6.15
12	A"	1474	1410	8.59
13	A"	1065	1019	0.11
14	A"	747	715	8.79
15	A"	197	188	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.481	0.000
C2	-0.836	-0.770	0.000
N3	1.246	0.503	0.000
H4	-0.544	1.440	0.000
H5	-0.200	-1.657	0.000
H6	-1.482	-0.787	0.883
H7	-1.482	-0.787	-0.883

	C1	C2	N3	H4	H5	H6	H7
C1		1.5049	1.2465	1.1024	2.1472	2.1414	2.1414
C2	1.5049		2.4407	2.2297	1.0909	1.0947	1.0947
N3	1.2465	2.4407		2.0203	2.5995	3.1449	3.1449
H4	1.1024	2.2297	2.0203		3.1160	2.5733	2.5733
H5	2.1472	1.0909	2.5995	3.1160		1.7835	1.7835
H6	2.1414	1.0947	3.1449	2.5733	1.7835		1.7665
H7	2.1414	1.0947	3.1449	2.5733	1.7835	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.612	C1	C2	H6	109.923
C1	C2	H7	109.923	C2	C1	N3	124.755
C2	C1	H4	116.716	N3	C1	H4	118.529
H5	C2	H6	109.377	H5	C2	H7	109.377
H6	C2	H7	107.572

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	0.047
2	C	-0.492
3	N	-0.221
4	H	0.151
5	H	0.175
6	H	0.170
7	H	0.170

	x	y	z	Total
	-2.731	-0.439	0.000	2.766
CHELPG
AIM
ESP

	x	y	z
x	4.996	0.356	0.000
y	0.356	3.964	0.000
z	0.000	0.000	2.977

<r²>	45.973
(<r²>)^1/2	6.780

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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