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	hartrees
Energy at 0K	-131.626985
Energy at 298.15K	-131.630677
HF Energy	-131.626985
Nuclear repulsion energy	62.343802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3114	0.31
2	A'	3303	2947	0.49
3	A'	3301	2946	9.19
4	A'	1716	1531	9.70
5	A'	1649	1471	1.74
6	A'	1541	1375	1.11
7	A'	1317	1175	0.83
8	A'	1125	1004	11.06
9	A'	979	874	3.08
10	A'	423	378	8.40
11	A"	3457	3085	0.00
12	A"	1657	1479	6.39
13	A"	1132	1011	0.11
14	A"	751	671	11.17
15	A"	166	148	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.499	0.000
C2	-0.882	-0.767	0.000
N3	1.307	0.480	0.000
H4	-0.541	1.471	0.000
H5	-0.257	-1.672	0.000
H6	-1.530	-0.775	0.893
H7	-1.530	-0.775	-0.893

	C1	C2	N3	H4	H5	H6	H7
C1		1.5431	1.3072	1.1119	2.1868	2.1820	2.1820
C2	1.5431		2.5193	2.2637	1.1003	1.1033	1.1033
N3	1.3072	2.5193		2.0968	2.6606	3.2279	3.2279
H4	1.1119	2.2637	2.0968		3.1560	2.6115	2.6115
H5	2.1868	1.1003	2.6606	3.1560		1.7951	1.7951
H6	2.1820	1.1033	3.2279	2.6115	1.7951		1.7865
H7	2.1820	1.1033	3.2279	2.6115	1.7951	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.520	C1	C2	H6	109.969
C1	C2	H7	109.969	C2	C1	N3	124.011
C2	C1	H4	116.039	N3	C1	H4	119.950
H5	C2	H6	109.106	H5	C2	H7	109.106
H6	C2	H7	108.123

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

using model chemistry: B3LYP/STO-3G

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	-0.017
2	C	-0.223
3	N	-0.129
4	H	0.092
5	H	0.094
6	H	0.092
7	H	0.092

	x	y	z	Total
	-2.056	-0.236	0.000	2.069
CHELPG
AIM
ESP

	x	y	z
x	2.847	0.194	0.000
y	0.194	1.993	0.000
z	0.000	0.000	1.249

<r²>	47.133
(<r²>)^1/2	6.865

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

using model chemistry: B3LYP/STO-3G

States and conformations

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