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	hartrees
Energy at 0K	-133.212565
Energy at 298.15K	-133.216382
HF Energy	-133.212565
Nuclear repulsion energy	63.031865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	3060	13.65
2	A'	2973	2950	10.57
3	A'	2901	2879	28.45
4	A'	1623	1611	0.08
5	A'	1481	1470	10.00
6	A'	1392	1381	3.80
7	A'	1250	1241	1.09
8	A'	1037	1029	10.00
9	A'	892	885	2.76
10	A'	425	422	15.18
11	A"	3036	3013	16.35
12	A"	1488	1477	11.44
13	A"	1059	1051	0.11
14	A"	739	734	14.69
15	A"	177	175	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.487	0.000
C2	-0.857	-0.780	0.000
N3	1.277	0.511	0.000
H4	-0.559	1.447	0.000
H5	-0.223	-1.678	0.000
H6	-1.508	-0.795	0.892
H7	-1.508	-0.795	-0.892

	C1	C2	N3	H4	H5	H6	H7
C1		1.5294	1.2773	1.1108	2.1770	2.1709	2.1709
C2	1.5294		2.4937	2.2465	1.0996	1.1042	1.1042
N3	1.2773	2.4937		2.0611	2.6538	3.2024	3.2024
H4	1.1108	2.2465	2.0611		3.1434	2.5927	2.5927
H5	2.1770	1.0996	2.6538	3.1434		1.7959	1.7959
H6	2.1709	1.1042	3.2024	2.5927	1.7959		1.7839
H7	2.1709	1.1042	3.2024	2.5927	1.7959	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.741	C1	C2	H6	109.986
C1	C2	H7	109.986	C2	C1	N3	125.128
C2	C1	H4	115.702	N3	C1	H4	119.170
H5	C2	H6	109.155	H5	C2	H7	109.155
H6	C2	H7	107.756

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

using model chemistry: BLYP/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	0.007
2	C	-0.393
3	N	-0.220
4	H	0.144
5	H	0.156
6	H	0.153
7	H	0.153

	x	y	z	Total
	-2.814	-0.467	0.000	2.853
CHELPG
AIM
ESP

	x	y	z
x	5.124	0.341	0.000
y	0.341	3.794	0.000
z	0.000	0.000	2.619

<r²>	47.473
(<r²>)^1/2	6.890

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

using model chemistry: BLYP/6-31G

States and conformations

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