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	hartrees
Energy at 0K	-133.305932
Energy at 298.15K	-133.309785
HF Energy	-133.305932
Nuclear repulsion energy	63.845798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3029	9.18
2	A'	3055	2927	8.64
3	A'	2988	2862	23.10
4	A'	1746	1673	1.11
5	A'	1504	1441	8.80
6	A'	1412	1353	2.36
7	A'	1267	1214	1.27
8	A'	1062	1018	10.02
9	A'	917	878	2.39
10	A'	431	413	16.92
11	A"	3116	2986	12.16
12	A"	1509	1445	8.95
13	A"	1077	1032	0.10
14	A"	747	716	9.09
15	A"	188	180	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.484	0.000
C2	-0.839	-0.778	0.000
N3	1.251	0.511	0.000
H4	-0.551	1.441	0.000
H5	-0.202	-1.665	0.000
H6	-1.486	-0.797	0.885
H7	-1.486	-0.797	-0.885

	C1	C2	N3	H4	H5	H6	H7
C1		1.5159	1.2517	1.1038	2.1586	2.1524	2.1524
C2	1.5159		2.4562	2.2375	1.0922	1.0963	1.0963
N3	1.2517	2.4562		2.0280	2.6167	3.1602	3.1602
H4	1.1038	2.2375	2.0280		3.1252	2.5818	2.5818
H5	2.1586	1.0922	2.6167	3.1252		1.7846	1.7846
H6	2.1524	1.0963	3.1602	2.5818	1.7846		1.7704
H7	2.1524	1.0963	3.1602	2.5818	1.7846	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.673	C1	C2	H6	109.936
C1	C2	H7	109.936	C2	C1	N3	124.846
C2	C1	H4	116.437	N3	C1	H4	118.717
H5	C2	H6	109.267	H5	C2	H7	109.267
H6	C2	H7	107.704

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

using model chemistry: B3LYPultrafine/6-31G*

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	0.084
2	C	-0.485
3	N	-0.291
4	H	0.160
5	H	0.183
6	H	0.175
7	H	0.175

	x	y	z	Total
	-2.728	-0.441	0.000	2.763
CHELPG
AIM
ESP

	x	y	z
x	4.940	0.319	0.000
y	0.319	3.748	0.000
z	0.000	0.000	2.680

<r²>	46.444
(<r²>)^1/2	6.815

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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