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	hartrees
Energy at 0K	-131.732338
Energy at 298.15K	-131.736246
HF Energy	-131.732338
Nuclear repulsion energy	63.634219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	2981	10.69
2	A'	3225	2921	12.63
3	A'	3201	2899	14.72
4	A'	1659	1502	11.63
5	A'	1578	1429	9.58
6	A'	1505	1363	1.28
7	A'	1322	1197	1.53
8	A'	1160	1051	16.15
9	A'	929	841	2.07
10	A'	464	420	17.83
11	A"	3255	2948	13.83
12	A"	1654	1498	12.45
13	A"	1170	1059	0.04
14	A"	787	713	19.70
15	A"	162	146	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.492	0.000
C2	-0.864	-0.754	0.000
N3	1.277	0.472	0.000
H4	-0.510	1.445	0.000
H5	-0.248	-1.643	0.000
H6	-1.499	-0.766	0.879
H7	-1.499	-0.766	-0.879

	C1	C2	N3	H4	H5	H6	H7
C1		1.5164	1.2771	1.0806	2.1490	2.1454	2.1454
C2	1.5164		2.4672	2.2273	1.0812	1.0843	1.0843
N3	1.2771	2.4672		2.0345	2.6070	3.1643	3.1643
H4	1.0806	2.2273	2.0345		3.0985	2.5766	2.5766
H5	2.1490	1.0812	2.6070	3.0985		1.7626	1.7626
H6	2.1454	1.0843	3.1643	2.5766	1.7626		1.7570
H7	2.1454	1.0843	3.1643	2.5766	1.7626	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.528	C1	C2	H6	110.052
C1	C2	H7	110.052	C2	C1	N3	123.833
C2	C1	H4	117.114	N3	C1	H4	119.053
H5	C2	H6	108.968	H5	C2	H7	108.968
H6	C2	H7	108.226

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

using model chemistry: HF/3-21G

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	0.004
2	C	-0.651
3	N	-0.302
4	H	0.246
5	H	0.241
6	H	0.231
7	H	0.231

	x	y	z	Total
	-2.650	-0.263	0.000	2.663
CHELPG
AIM
ESP

	x	y	z
x	4.241	0.176	0.000
y	0.176	3.276	0.000
z	0.000	0.000	2.356

<r²>	46.892
(<r²>)^1/2	6.848

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

using model chemistry: HF/3-21G

States and conformations

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