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	hartrees
Energy at 0K	-133.242562
Energy at 298.15K	-133.246421
HF Energy	-133.242562
Nuclear repulsion energy	64.253093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3056	5.58
2	A'	3073	2943	6.46
3	A'	3000	2873	16.81
4	A'	1770	1695	1.14
5	A'	1472	1410	8.94
6	A'	1379	1320	2.70
7	A'	1240	1188	1.48
8	A'	1054	1009	9.80
9	A'	920	881	3.17
10	A'	420	402	17.31
11	A"	3150	3016	7.15
12	A"	1477	1415	7.92
13	A"	1063	1018	0.14
14	A"	745	714	8.33
15	A"	195	187	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.481	0.000
C2	-0.833	-0.772	0.000
N3	1.243	0.506	0.000
H4	-0.547	1.436	0.000
H5	-0.197	-1.654	0.000
H6	-1.477	-0.789	0.881
H7	-1.477	-0.789	-0.881

	C1	C2	N3	H4	H5	H6	H7
C1		1.5049	1.2429	1.1004	2.1441	2.1386	2.1386
C2	1.5049		2.4382	2.2266	1.0879	1.0918	1.0918
N3	1.2429	2.4382		2.0164	2.5961	3.1393	3.1393
H4	1.1004	2.2266	2.0164		3.1099	2.5682	2.5682
H5	2.1441	1.0879	2.5961	3.1099		1.7791	1.7791
H6	2.1386	1.0918	3.1393	2.5682	1.7791		1.7629
H7	2.1386	1.0918	3.1393	2.5682	1.7791	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.545	C1	C2	H6	109.869
C1	C2	H7	109.869	C2	C1	N3	124.802
C2	C1	H4	116.583	N3	C1	H4	118.615
H5	C2	H6	109.415	H5	C2	H7	109.415
H6	C2	H7	107.675

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.061
2	C	-0.449
3	N	-0.224
4	H	0.138
5	H	0.162
6	H	0.156
7	H	0.156

	x	y	z	Total
	-2.717	-0.449	0.000	2.754
CHELPG
AIM
ESP

	x	y	z
x	4.986	0.360	0.000
y	0.360	3.962	0.000
z	0.000	0.000	2.965

<r²>	45.851
(<r²>)^1/2	6.771

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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