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	hartrees
Energy at 0K	-133.286717
Energy at 298.15K	-133.290513
HF Energy	-133.286717
Nuclear repulsion energy	63.535621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3047	11.69
2	A'	2959	2947	10.27
3	A'	2836	2825	27.53
4	A'	1662	1656	0.60
5	A'	1438	1433	10.32
6	A'	1343	1338	2.77
7	A'	1205	1200	1.68
8	A'	1004	1000	8.38
9	A'	867	864	3.35
10	A'	415	413	16.42
11	A"	3014	3002	13.83
12	A"	1445	1440	9.74
13	A"	1029	1025	0.35
14	A"	719	716	10.49
15	A"	183	183	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.485	0.000
C2	-0.838	-0.793	0.000
N3	1.252	0.530	0.000
H4	-0.570	1.440	0.000
H5	-0.191	-1.677	0.000
H6	-1.486	-0.813	0.889
H7	-1.486	-0.813	-0.889

	C1	C2	N3	H4	H5	H6	H7
C1		1.5288	1.2529	1.1123	2.1707	2.1649	2.1649
C2	1.5288		2.4738	2.2494	1.0959	1.1003	1.1003
N3	1.2529	2.4738		2.0373	2.6364	3.1771	3.1771
H4	1.1123	2.2494	2.0373		3.1403	2.5903	2.5903
H5	2.1707	1.0959	2.6364	3.1403		1.7930	1.7930
H6	2.1649	1.1003	3.1771	2.5903	1.7930		1.7780
H7	2.1649	1.1003	3.1771	2.5903	1.7930	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.507	C1	C2	H6	109.791
C1	C2	H7	109.791	C2	C1	N3	125.282
C2	C1	H4	115.895	N3	C1	H4	118.822
H5	C2	H6	109.456	H5	C2	H7	109.456
H6	C2	H7	107.792

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

using model chemistry: BLYP/6-311G**

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	-0.021
2	C	-0.286
3	N	-0.186
4	H	0.113
5	H	0.129
6	H	0.126
7	H	0.126

	x	y	z	Total
	-2.721	-0.484	0.000	2.764
CHELPG
AIM
ESP

	x	y	z
x	5.431	0.397	0.000
y	0.397	4.319	0.000
z	0.000	0.000	3.098

<r²>	47.132
(<r²>)^1/2	6.865

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

using model chemistry: BLYP/6-311G**

States and conformations

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