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	hartrees
Energy at 0K	-133.243474
Energy at 298.15K	-133.247389
HF Energy	-133.243474
Nuclear repulsion energy	63.964849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3195	3.94
2	A'	3081	3081	6.81
3	A'	3018	3018	15.96
4	A'	1775	1775	1.19
5	A'	1454	1454	11.72
6	A'	1371	1371	4.04
7	A'	1229	1229	1.79
8	A'	1064	1064	9.58
9	A'	925	925	3.14
10	A'	434	434	16.94
11	A"	3165	3165	6.00
12	A"	1461	1461	10.39
13	A"	1062	1062	0.32
14	A"	745	745	11.24
15	A"	221	221	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.486	0.000
C2	-0.839	-0.771	0.000
N3	1.248	0.498	0.000
H4	-0.539	1.455	0.000
H5	-0.194	-1.656	0.000
H6	-1.485	-0.787	0.889
H7	-1.485	-0.787	-0.889

	C1	C2	N3	H4	H5	H6	H7
C1		1.5113	1.2484	1.1087	2.1512	2.1485	2.1485
C2	1.5113		2.4427	2.2460	1.0961	1.0991	1.0991
N3	1.2484	2.4427		2.0275	2.5921	3.1483	3.1483
H4	1.1087	2.2460	2.0275		3.1306	2.5906	2.5906
H5	2.1512	1.0961	2.5921	3.1306		1.7932	1.7932
H6	2.1485	1.0991	3.1483	2.5906	1.7932		1.7784
H7	2.1485	1.0991	3.1483	2.5906	1.7932	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.170	C1	C2	H6	109.774
C1	C2	H7	109.774	C2	C1	N3	124.263
C2	C1	H4	117.188	N3	C1	H4	118.548
H5	C2	H6	109.546	H5	C2	H7	109.546
H6	C2	H7	107.996

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

using model chemistry: M06-2X/cc-pVDZ

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	-0.064
2	C	-0.064
3	N	-0.128
4	H	0.053
5	H	0.063
6	H	0.070
7	H	0.070

	x	y	z	Total
	-2.630	-0.392	0.000	2.659
CHELPG
AIM
ESP

	x	y	z
x	4.975	0.320	0.000
y	0.320	3.956	0.000
z	0.000	0.000	2.852

<r²>	46.227
(<r²>)^1/2	6.799

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

using model chemistry: M06-2X/cc-pVDZ

States and conformations

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