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	hartrees
Energy at 0K	-133.319161
Energy at 298.15K	-133.323006
HF Energy	-133.319161
Nuclear repulsion energy	63.850702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3041	7.93
2	A'	3046	2937	9.33
3	A'	2982	2875	19.09
4	A'	1734	1672	3.33
5	A'	1479	1426	12.50
6	A'	1391	1341	3.87
7	A'	1250	1206	1.55
8	A'	1052	1014	10.45
9	A'	910	877	2.87
10	A'	433	417	18.20
11	A"	3112	3001	9.16
12	A"	1484	1431	11.57
13	A"	1066	1028	1.12
14	A"	746	719	12.08
15	A"	180	174	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.483	0.000
C2	-0.841	-0.778	0.000
N3	1.252	0.510	0.000
H4	-0.543	1.444	0.000
H5	-0.206	-1.666	0.000
H6	-1.486	-0.792	0.885
H7	-1.486	-0.792	-0.885

	C1	C2	N3	H4	H5	H6	H7
C1		1.5155	1.2522	1.1038	2.1591	2.1489	2.1489
C2	1.5155		2.4569	2.2417	1.0916	1.0954	1.0954
N3	1.2522	2.4569		2.0237	2.6191	3.1581	3.1581
H4	1.1038	2.2417	2.0237		3.1283	2.5832	2.5832
H5	2.1591	1.0916	2.6191	3.1283		1.7845	1.7845
H6	2.1489	1.0954	3.1581	2.5832	1.7845		1.7703
H7	2.1489	1.0954	3.1581	2.5832	1.7845	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.774	C1	C2	H6	109.733
C1	C2	H7	109.733	C2	C1	N3	124.900
C2	C1	H4	116.833	N3	C1	H4	118.266
H5	C2	H6	109.366	H5	C2	H7	109.366
H6	C2	H7	107.813

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

using model chemistry: B3LYP/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	0.049
2	C	-0.509
3	N	-0.214
4	H	0.153
5	H	0.179
6	H	0.171
7	H	0.171

	x	y	z	Total
	-2.981	-0.483	0.000	3.020
CHELPG
AIM
ESP

	x	y	z
x	5.777	0.402	0.000
y	0.402	4.336	0.000
z	0.000	0.000	3.445

<r²>	46.855
(<r²>)^1/2	6.845

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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