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	hartrees
Energy at 0K	-131.497510
Energy at 298.15K	-131.501229
HF Energy	-131.497510
Nuclear repulsion energy	62.680249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3130	0.70
2	A'	3361	2968	10.45
3	A'	3352	2960	0.11
4	A'	1752	1547	8.87
5	A'	1662	1468	3.18
6	A'	1553	1372	1.69
7	A'	1330	1175	0.62
8	A'	1147	1013	10.78
9	A'	1003	886	4.26
10	A'	428	378	8.52
11	A"	3512	3102	0.17
12	A"	1667	1472	7.20
13	A"	1145	1011	0.17
14	A"	764	675	11.71
15	A"	168	148	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.495	0.000
C2	-0.878	-0.758	0.000
N3	1.302	0.472	0.000
H4	-0.534	1.467	0.000
H5	-0.259	-1.663	0.000
H6	-1.524	-0.764	0.890
H7	-1.524	-0.764	-0.890

	C1	C2	N3	H4	H5	H6	H7
C1		1.5300	1.3019	1.1084	2.1738	2.1682	2.1682
C2	1.5300		2.5028	2.2509	1.0973	1.1001	1.1001
N3	1.3019	2.5028		2.0875	2.6445	3.2103	3.2103
H4	1.1084	2.2509	2.0875		3.1420	2.5979	2.5979
H5	2.1738	1.0973	2.6445	3.1420		1.7899	1.7899
H6	2.1682	1.1001	3.2103	2.5979	1.7899		1.7809
H7	2.1682	1.1001	3.2103	2.5979	1.7899	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.583	C1	C2	H6	109.976
C1	C2	H7	109.976	C2	C1	N3	124.010
C2	C1	H4	116.188	N3	C1	H4	119.802
H5	C2	H6	109.089	H5	C2	H7	109.089
H6	C2	H7	108.079

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

using model chemistry: HSEh1PBE/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	-0.025
2	C	-0.238
3	N	-0.126
4	H	0.097
5	H	0.098
6	H	0.097
7	H	0.097

	x	y	z	Total
	-2.073	-0.227	0.000	2.086
CHELPG
AIM
ESP

	x	y	z
x	2.787	0.177	0.000
y	0.177	1.945	0.000
z	0.000	0.000	1.225

<r²>	46.682
(<r²>)^1/2	6.832

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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