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	hartrees
Energy at 0K	-132.531692
Energy at 298.15K	-132.535676
HF Energy	-132.531692
Nuclear repulsion energy	64.374801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3262	16.09
2	A'	3181	3181	10.98
3	A'	3166	3166	20.93
4	A'	1676	1676	5.72
5	A'	1587	1587	5.52
6	A'	1523	1523	2.60
7	A'	1345	1345	3.30
8	A'	1158	1158	13.28
9	A'	963	963	3.22
10	A'	476	476	21.24
11	A"	3222	3222	19.88
12	A"	1597	1597	7.91
13	A"	1160	1160	1.42
14	A"	802	802	9.37
15	A"	193	193	2.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.487	0.000
C2	-0.841	-0.760	0.000
N3	1.247	0.484	0.000
H4	-0.506	1.446	0.000
H5	-0.219	-1.642	0.000
H6	-1.479	-0.776	0.875
H7	-1.479	-0.776	-0.875

	C1	C2	N3	H4	H5	H6	H7
C1		1.5045	1.2474	1.0846	2.1404	2.1328	2.1328
C2	1.5045		2.4310	2.2318	1.0796	1.0831	1.0831
N3	1.2474	2.4310		2.0006	2.5821	3.1283	3.1283
H4	1.0846	2.2318	2.0006		3.1018	2.5788	2.5788
H5	2.1404	1.0796	2.5821	3.1018		1.7623	1.7623
H6	2.1328	1.0831	3.1283	2.5788	1.7623		1.7502
H7	2.1328	1.0831	3.1283	2.5788	1.7623	1.7502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.772	C1	C2	H6	109.957
C1	C2	H7	109.957	C2	C1	N3	123.837
C2	C1	H4	118.176	N3	C1	H4	117.986
H5	C2	H6	109.146	H5	C2	H7	109.146
H6	C2	H7	107.803

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

using model chemistry: ROHF/cc-pVQZ

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	0.023
2	C	-0.191
3	N	-0.190
4	H	0.106
5	H	0.099
6	H	0.076
7	H	0.076

	x	y	z	Total
	-2.804	-0.349	0.000	2.826
CHELPG
AIM
ESP

<r²>	46.092
(<r²>)^1/2	6.789

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

using model chemistry: ROHF/cc-pVQZ

States and conformations

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