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	hartrees
Energy at 0K	-133.156819
Energy at 298.15K	-133.160612
HF Energy	-133.156819
Nuclear repulsion energy	63.701168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	3051	10.73
2	A'	2976	2945	9.68
3	A'	2860	2830	28.23
4	A'	1689	1671	0.68
5	A'	1441	1426	12.81
6	A'	1342	1328	5.89
7	A'	1207	1195	1.27
8	A'	1018	1007	8.81
9	A'	890	881	3.37
10	A'	412	408	16.03
11	A"	3041	3010	11.62
12	A"	1446	1431	12.19
13	A"	1026	1016	0.17
14	A"	714	706	12.35
15	A"	184	183	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.481	0.000
C2	-0.838	-0.783	0.000
N3	1.252	0.521	0.000
H4	-0.563	1.442	0.000
H5	-0.196	-1.673	0.000
H6	-1.488	-0.804	0.889
H7	-1.488	-0.804	-0.889

	C1	C2	N3	H4	H5	H6	H7
C1		1.5161	1.2524	1.1142	2.1628	2.1579	2.1579
C2	1.5161		2.4630	2.2421	1.0974	1.1016	1.1016
N3	1.2524	2.4630		2.0351	2.6288	3.1709	3.1709
H4	1.1142	2.2421	2.0351		3.1370	2.5871	2.5871
H5	2.1628	1.0974	2.6288	3.1370		1.7930	1.7930
H6	2.1579	1.1016	3.1709	2.5871	1.7930		1.7772
H7	2.1579	1.1016	3.1709	2.5871	1.7930	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.674	C1	C2	H6	110.032
C1	C2	H7	110.032	C2	C1	N3	125.388
C2	C1	H4	116.110	N3	C1	H4	118.502
H5	C2	H6	109.251	H5	C2	H7	109.251
H6	C2	H7	107.538

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

using model chemistry: PBEPBE/6-311G*

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	-0.057
2	C	-0.681
3	N	-0.191
4	H	0.207
5	H	0.244
6	H	0.239
7	H	0.239

	x	y	z	Total
	-2.736	-0.477	0.000	2.778
CHELPG
AIM
ESP

	x	y	z
x	5.384	0.390	0.000
y	0.390	4.238	0.000
z	0.000	0.000	3.035

<r²>	46.825
(<r²>)^1/2	6.843

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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