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	hartrees
Energy at 0K	-23.543032
Energy at 298.15K	-23.546818
HF Energy	-23.543032
Nuclear repulsion energy	34.998625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3049	20.37
2	A'	3054	2949	14.05
3	A'	2996	2894	28.72
4	A'	1707	1648	3.01
5	A'	1473	1423	11.61
6	A'	1383	1335	3.55
7	A'	1229	1186	1.24
8	A'	1045	1010	12.53
9	A'	901	870	3.46
10	A'	411	397	17.11
11	A"	3117	3010	25.33
12	A"	1479	1428	12.65
13	A"	1052	1016	1.22
14	A"	729	704	18.05
15	A"	173	167	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.492	0.000
C2	-0.856	-0.785	0.000
N3	1.271	0.510	0.000
H4	-0.541	1.462	0.000
H5	-0.212	-1.678	0.000
H6	-1.505	-0.798	0.894
H7	-1.505	-0.798	-0.894

	C1	C2	N3	H4	H5	H6	H7
C1		1.5375	1.2713	1.1110	2.1805	2.1741	2.1741
C2	1.5375		2.4903	2.2693	1.1008	1.1044	1.1044
N3	1.2713	2.4903		2.0476	2.6433	3.1959	3.1959
H4	1.1110	2.2693	2.0476		3.1576	2.6144	2.6144
H5	2.1805	1.1008	2.6433	3.1576		1.8010	1.8010
H6	2.1741	1.1044	3.1959	2.6144	1.8010		1.7877
H7	2.1741	1.1044	3.1959	2.6144	1.8010	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.384	C1	C2	H6	109.663
C1	C2	H7	109.663	C2	C1	N3	124.625
C2	C1	H4	117.008	N3	C1	H4	118.367
H5	C2	H6	109.516	H5	C2	H7	109.516
H6	C2	H7	108.061

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

using model chemistry: B3LYP/CEP-31G*

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	-0.450
2	C	-0.375
3	N	0.099
4	H	0.223
5	H	0.180
6	H	0.161
7	H	0.161

	x	y	z	Total
	-2.963	-0.450	0.000	2.997
CHELPG
AIM
ESP

	x	y	z
x	5.066	0.495	0.000
y	0.495	3.754	0.000
z	0.000	0.000	2.845

<r²>	40.387
(<r²>)^1/2	6.355

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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