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	hartrees
Energy at 0K	-22.888280
Energy at 298.15K	-22.892148
HF Energy	-22.888280
Nuclear repulsion energy	34.899349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3000	49.63
2	A'	3284	2960	23.23
3	A'	3219	2902	36.79
4	A'	1630	1469	16.44
5	A'	1559	1405	6.46
6	A'	1525	1375	3.74
7	A'	1302	1174	2.64
8	A'	1177	1061	15.71
9	A'	970	874	4.38
10	A'	459	414	20.80
11	A"	3293	2969	53.32
12	A"	1619	1459	14.49
13	A"	1145	1032	1.26
14	A"	755	681	24.22
15	A"	148	133	1.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.500	0.000
C2	-0.893	-0.739	0.000
N3	1.312	0.441	0.000
H4	-0.467	1.481	0.000
H5	-0.294	-1.647	0.000
H6	-1.533	-0.741	0.882
H7	-1.533	-0.741	-0.882

	C1	C2	N3	H4	H5	H6	H7
C1		1.5269	1.3132	1.0867	2.1665	2.1607	2.1607
C2	1.5269		2.5002	2.2605	1.0872	1.0901	1.0901
N3	1.3132	2.5002		2.0609	2.6335	3.2046	3.2046
H4	1.0867	2.2605	2.0609		3.1324	2.6176	2.6176
H5	2.1665	1.0872	2.6335	3.1324		1.7703	1.7703
H6	2.1607	1.0901	3.2046	2.6176	1.7703		1.7636
H7	2.1607	1.0901	3.2046	2.6176	1.7703	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.820	C1	C2	H6	110.189
C1	C2	H7	110.189	C2	C1	N3	123.187
C2	C1	H4	118.772	N3	C1	H4	118.042
H5	C2	H6	108.794	H5	C2	H7	108.794
H6	C2	H7	107.989

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

using model chemistry: HF/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	-0.318
2	C	-0.280
3	N	0.025
4	H	0.192
5	H	0.135
6	H	0.123
7	H	0.123

	x	y	z	Total
	-3.022	-0.198	0.000	3.029
CHELPG
AIM
ESP

	x	y	z
x	4.609	0.258	0.000
y	0.258	3.370	0.000
z	0.000	0.000	2.678

<r²>	40.907
(<r²>)^1/2	6.396

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

using model chemistry: HF/CEP-31G

States and conformations

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