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	hartrees
Energy at 0K	-133.280965
Energy at 298.15K	-133.284756
HF Energy	-133.280965
Nuclear repulsion energy	63.522682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3052	14.69
2	A'	2961	2954	12.15
3	A'	2836	2829	32.27
4	A'	1665	1661	0.52
5	A'	1454	1451	11.04
6	A'	1356	1352	3.37
7	A'	1216	1213	1.48
8	A'	1013	1010	8.14
9	A'	870	868	3.02
10	A'	416	415	16.22
11	A"	3014	3007	16.99
12	A"	1460	1456	10.41
13	A"	1035	1033	0.26
14	A"	716	715	10.90
15	A"	181	181	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.485	0.000
C2	-0.838	-0.793	0.000
N3	1.252	0.532	0.000
H4	-0.571	1.440	0.000
H5	-0.192	-1.679	0.000
H6	-1.487	-0.818	0.888
H7	-1.487	-0.818	-0.888

	C1	C2	N3	H4	H5	H6	H7
C1		1.5283	1.2528	1.1133	2.1726	2.1672	2.1672
C2	1.5283		2.4747	2.2495	1.0962	1.1007	1.1007
N3	1.2528	2.4747		2.0370	2.6410	3.1800	3.1800
H4	1.1133	2.2495	2.0370		3.1425	2.5932	2.5932
H5	2.1726	1.0962	2.6410	3.1425		1.7913	1.7913
H6	2.1672	1.1007	3.1800	2.5932	1.7913		1.7770
H7	2.1672	1.1007	3.1800	2.5932	1.7913	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.667	C1	C2	H6	109.975
C1	C2	H7	109.975	C2	C1	N3	125.403
C2	C1	H4	115.874	N3	C1	H4	118.723
H5	C2	H6	109.255	H5	C2	H7	109.255
H6	C2	H7	107.654

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	-0.050
2	C	-0.620
3	N	-0.184
4	H	0.191
5	H	0.225
6	H	0.219
7	H	0.219

	x	y	z	Total
	-2.713	-0.480	0.000	2.755
CHELPG
AIM
ESP

	x	y	z
x	5.388	0.394	0.000
y	0.394	4.264	0.000
z	0.000	0.000	3.044

<r²>	47.190
(<r²>)^1/2	6.869

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)