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	hartrees
Energy at 0K	-132.527240
Energy at 298.15K	-132.531215
HF Energy	-132.527240
Nuclear repulsion energy	64.350357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	2960	16.21
2	A'	3186	2888	11.64
3	A'	3169	2873	21.10
4	A'	1675	1518	5.92
5	A'	1587	1438	5.44
6	A'	1523	1380	2.56
7	A'	1345	1219	3.25
8	A'	1158	1049	13.43
9	A'	963	873	3.18
10	A'	475	431	21.37
11	A"	3226	2924	19.78
12	A"	1597	1447	8.04
13	A"	1159	1050	1.49
14	A"	800	726	9.48
15	A"	190	172	2.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.488	0.000
C2	-0.844	-0.756	0.000
N3	1.251	0.477	0.000
H4	-0.500	1.450	0.000
H5	-0.224	-1.641	0.000
H6	-1.482	-0.770	0.876
H7	-1.482	-0.770	-0.876

	C1	C2	N3	H4	H5	H6	H7
C1		1.5038	1.2508	1.0841	2.1405	2.1323	2.1323
C2	1.5038		2.4314	2.2328	1.0802	1.0834	1.0834
N3	1.2508	2.4314		2.0030	2.5810	3.1292	3.1292
H4	1.0841	2.2328	2.0030		3.1028	2.5805	2.5805
H5	2.1405	1.0802	2.5810	3.1028		1.7628	1.7628
H6	2.1323	1.0834	3.1292	2.5805	1.7628		1.7513
H7	2.1323	1.0834	3.1292	2.5805	1.7628	1.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.795	C1	C2	H6	109.945
C1	C2	H7	109.945	C2	C1	N3	123.672
C2	C1	H4	118.350	N3	C1	H4	117.978
H5	C2	H6	109.124	H5	C2	H7	109.124
H6	C2	H7	107.848

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

using model chemistry: HF/Def2TZVPP

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	0.080
2	C	-0.118
3	N	-0.232
4	H	0.056
5	H	0.084
6	H	0.065
7	H	0.065

	x	y	z	Total
	-2.803	-0.345	0.000	2.824
CHELPG
AIM
ESP

	x	y	z
x	5.310	0.306	0.000
y	0.306	4.090	0.000
z	0.000	0.000	3.434

<r²>	46.126
(<r²>)^1/2	6.792

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

using model chemistry: HF/Def2TZVPP

States and conformations

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