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	hartrees
Energy at 0K	-23.554946
Energy at 298.15K	-23.558769
HF Energy	-23.554946
Nuclear repulsion energy	35.234714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3037	16.22
2	A'	3026	2933	13.67
3	A'	2965	2874	30.54
4	A'	1684	1633	1.94
5	A'	1485	1439	10.65
6	A'	1392	1349	3.11
7	A'	1245	1207	1.99
8	A'	1043	1011	9.53
9	A'	894	866	2.17
10	A'	422	409	17.69
11	A"	3091	2996	20.18
12	A"	1490	1444	10.64
13	A"	1061	1028	1.39
14	A"	735	712	11.18
15	A"	181	175	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.491	0.000
C2	-0.847	-0.783	0.000
N3	1.260	0.510	0.000
H4	-0.545	1.453	0.000
H5	-0.207	-1.670	0.000
H6	-1.493	-0.799	0.887
H7	-1.493	-0.799	-0.887

	C1	C2	N3	H4	H5	H6	H7
C1		1.5294	1.2598	1.1061	2.1705	2.1632	2.1632
C2	1.5294		2.4716	2.2565	1.0936	1.0976	1.0976
N3	1.2598	2.4716		2.0361	2.6275	3.1744	3.1744
H4	1.1061	2.2565	2.0361		3.1414	2.6000	2.6000
H5	2.1705	1.0936	2.6275	3.1414		1.7883	1.7883
H6	2.1632	1.0976	3.1744	2.6000	1.7883		1.7747
H7	2.1632	1.0976	3.1744	2.6000	1.7883	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.587	C1	C2	H6	109.768
C1	C2	H7	109.768	C2	C1	N3	124.501
C2	C1	H4	116.874	N3	C1	H4	118.625
H5	C2	H6	109.391	H5	C2	H7	109.391
H6	C2	H7	107.887

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

using model chemistry: B3LYP/CEP-121G*

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	-0.126
2	C	-0.513
3	N	-0.083
4	H	0.163
5	H	0.192
6	H	0.183
7	H	0.183

	x	y	z	Total
	-2.804	-0.439	0.000	2.838
CHELPG
AIM
ESP

	x	y	z
x	5.483	0.325	0.000
y	0.325	4.188	0.000
z	0.000	0.000	3.227

<r²>	40.205
(<r²>)^1/2	6.341

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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