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	hartrees
Energy at 0K	-133.140854
Energy at 298.15K	-133.144715
HF Energy	-133.140854
Nuclear repulsion energy	64.033576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3036	6.20
2	A'	3080	2927	6.66
3	A'	3027	2877	19.94
4	A'	1774	1686	1.36
5	A'	1500	1426	10.79
6	A'	1411	1341	5.35
7	A'	1267	1204	1.12
8	A'	1075	1022	10.74
9	A'	933	887	2.98
10	A'	431	410	16.99
11	A"	3154	2997	7.97
12	A"	1505	1430	11.05
13	A"	1077	1024	0.09
14	A"	750	713	11.30
15	A"	188	178	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.482	0.000
C2	-0.839	-0.769	0.000
N3	1.250	0.501	0.000
H4	-0.541	1.443	0.000
H5	-0.205	-1.658	0.000
H6	-1.485	-0.787	0.884
H7	-1.485	-0.787	-0.884

	C1	C2	N3	H4	H5	H6	H7
C1		1.5065	1.2502	1.1027	2.1499	2.1445	2.1445
C2	1.5065		2.4450	2.2321	1.0919	1.0957	1.0957
N3	1.2502	2.4450		2.0237	2.6036	3.1502	3.1502
H4	1.1027	2.2321	2.0237		3.1192	2.5779	2.5779
H5	2.1499	1.0919	2.6036	3.1192		1.7837	1.7837
H6	2.1445	1.0957	3.1502	2.5779	1.7837		1.7690
H7	2.1445	1.0957	3.1502	2.5779	1.7837	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.649	C1	C2	H6	109.994
C1	C2	H7	109.994	C2	C1	N3	124.717
C2	C1	H4	116.774	N3	C1	H4	118.510
H5	C2	H6	109.243	H5	C2	H7	109.243
H6	C2	H7	107.658

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

using model chemistry: PBE1PBE/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	0.050
2	C	-0.573
3	N	-0.283
4	H	0.189
5	H	0.211
6	H	0.203
7	H	0.203

	x	y	z	Total
	-2.751	-0.422	0.000	2.784
CHELPG
AIM
ESP

	x	y	z
x	4.933	0.310	0.000
y	0.310	3.723	0.000
z	0.000	0.000	2.682

<r²>	46.149
(<r²>)^1/2	6.793

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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