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	hartrees
Energy at 0K	-133.157993
Energy at 298.15K	-133.161855
HF Energy	-133.157993
Nuclear repulsion energy	64.065571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3044	6.15
2	A'	3072	2931	6.61
3	A'	3017	2879	19.47
4	A'	1770	1689	1.51
5	A'	1482	1415	10.21
6	A'	1394	1330	4.96
7	A'	1256	1199	1.20
8	A'	1067	1019	10.84
9	A'	928	885	3.13
10	A'	430	410	17.25
11	A"	3149	3005	8.02
12	A"	1488	1420	10.50
13	A"	1069	1020	0.13
14	A"	749	715	10.85
15	A"	189	180	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.482	0.000
C2	-0.839	-0.768	0.000
N3	1.250	0.500	0.000
H4	-0.540	1.443	0.000
H5	-0.205	-1.656	0.000
H6	-1.485	-0.785	0.883
H7	-1.485	-0.785	-0.883

	C1	C2	N3	H4	H5	H6	H7
C1		1.5057	1.2500	1.1026	2.1481	2.1427	2.1427
C2	1.5057		2.4437	2.2317	1.0908	1.0946	1.0946
N3	1.2500	2.4437		2.0232	2.6013	3.1482	3.1482
H4	1.1026	2.2317	2.0232		3.1176	2.5767	2.5767
H5	2.1481	1.0908	2.6013	3.1176		1.7823	1.7823
H6	2.1427	1.0946	3.1482	2.5767	1.7823		1.7669
H7	2.1427	1.0946	3.1482	2.5767	1.7823	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.632	C1	C2	H6	109.977
C1	C2	H7	109.977	C2	C1	N3	124.681
C2	C1	H4	116.818	N3	C1	H4	118.500
H5	C2	H6	109.284	H5	C2	H7	109.284
H6	C2	H7	107.628

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

using model chemistry: HSEh1PBE/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	0.091
2	C	-0.434
3	N	-0.293
4	H	0.147
5	H	0.167
6	H	0.161
7	H	0.161

	x	y	z	Total
	-2.756	-0.429	0.000	2.789
CHELPG
AIM
ESP

	x	y	z
x	4.976	0.310	0.000
y	0.310	3.779	0.000
z	0.000	0.000	2.726

<r²>	46.102
(<r²>)^1/2	6.790

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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