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	hartrees
Energy at 0K	-133.305932
Energy at 298.15K	-133.309783
HF Energy	-133.305932
Nuclear repulsion energy	63.845701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3036	9.21
2	A'	3056	2934	8.64
3	A'	2988	2870	23.11
4	A'	1746	1677	1.11
5	A'	1504	1444	8.79
6	A'	1413	1357	2.36
7	A'	1267	1217	1.27
8	A'	1062	1020	10.03
9	A'	917	880	2.38
10	A'	431	414	16.92
11	A"	3117	2993	12.17
12	A"	1508	1449	8.94
13	A"	1077	1034	0.10
14	A"	747	718	9.09
15	A"	186	179	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	2.6166	3.1602	3.1602
H4	1.1038	2.2375	2.0280		3.1252	2.5818	2.5818
H5	2.1586	1.0922	2.6166	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	110.671	C1	C2	H6	109.936
C1	C2	H7	109.936	C2	C1	N3	124.847
C2	C1	H4	116.438	N3	C1	H4	118.715
H5	C2	H6	109.268	H5	C2	H7	109.268
H6	C2	H7	107.704

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

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

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