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	hartrees
Energy at 0K	-132.557354
Energy at 298.15K	-132.561129
HF Energy	-132.557354
Nuclear repulsion energy	64.062293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3062	1.99
2	A'	2988	2943	3.76
3	A'	2865	2822	13.18
4	A'	1743	1717	2.34
5	A'	1402	1381	17.41
6	A'	1312	1292	11.58
7	A'	1174	1156	1.46
8	A'	1021	1006	8.29
9	A'	899	886	4.98
10	A'	405	399	17.28
11	A"	3071	3025	1.39
12	A"	1409	1388	16.52
13	A"	1006	991	0.41
14	A"	713	702	16.11
15	A"	183	181	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.474	0.000
C2	-0.834	-0.769	0.000
N3	1.247	0.507	0.000
H4	-0.554	1.445	0.000
H5	-0.194	-1.664	0.000
H6	-1.486	-0.783	0.890
H7	-1.486	-0.783	-0.890

	C1	C2	N3	H4	H5	H6	H7
C1		1.4972	1.2471	1.1180	2.1467	2.1406	2.1406
C2	1.4972		2.4411	2.2320	1.1000	1.1035	1.1035
N3	1.2471	2.4411		2.0304	2.6056	3.1504	3.1504
H4	1.1180	2.2320	2.0304		3.1297	2.5744	2.5744
H5	2.1467	1.1000	2.6056	3.1297		1.7991	1.7991
H6	2.1406	1.1035	3.1504	2.5744	1.7991		1.7807
H7	2.1406	1.1035	3.1504	2.5744	1.7991	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.557	C1	C2	H6	109.861
C1	C2	H7	109.861	C2	C1	N3	125.377
C2	C1	H4	116.432	N3	C1	H4	118.191
H5	C2	H6	109.464	H5	C2	H7	109.464
H6	C2	H7	107.580

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

using model chemistry: LSDA/6-31+G**

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	0.042
2	C	-0.651
3	N	-0.221
4	H	0.188
5	H	0.219
6	H	0.212
7	H	0.212

	x	y	z	Total
	-3.099	-0.543	0.000	3.146
CHELPG
AIM
ESP

	x	y	z
x	6.043	0.429	0.000
y	0.429	4.597	0.000
z	0.000	0.000	3.536

<r²>	46.522
(<r²>)^1/2	6.821

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

using model chemistry: LSDA/6-31+G**

States and conformations

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