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	hartrees
Energy at 0K	-133.279762
Energy at 298.15K	-133.283620
HF Energy	-133.279762
Nuclear repulsion energy	64.067178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3038	5.96
2	A'	3076	2928	7.64
3	A'	3026	2880	17.03
4	A'	1762	1677	3.46
5	A'	1481	1409	13.65
6	A'	1395	1328	6.48
7	A'	1256	1195	1.44
8	A'	1067	1016	11.15
9	A'	927	882	3.21
10	A'	434	413	18.28
11	A"	3153	3001	6.56
12	A"	1486	1415	12.88
13	A"	1070	1019	1.06
14	A"	751	715	13.50
15	A"	181	172	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.481	0.000
C2	-0.840	-0.769	0.000
N3	1.250	0.501	0.000
H4	-0.534	1.445	0.000
H5	-0.209	-1.658	0.000
H6	-1.484	-0.782	0.883
H7	-1.484	-0.782	-0.883

	C1	C2	N3	H4	H5	H6	H7
C1		1.5063	1.2502	1.1012	2.1499	2.1401	2.1401
C2	1.5063		2.4453	2.2348	1.0899	1.0935	1.0935
N3	1.2502	2.4453		2.0181	2.6059	3.1469	3.1469
H4	1.1012	2.2348	2.0181		3.1198	2.5774	2.5774
H5	2.1499	1.0899	2.6059	3.1198		1.7812	1.7812
H6	2.1401	1.0935	3.1469	2.5774	1.7812		1.7665
H7	2.1401	1.0935	3.1469	2.5774	1.7812	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.781	C1	C2	H6	109.794
C1	C2	H7	109.794	C2	C1	N3	124.768
C2	C1	H4	117.126	N3	C1	H4	118.105
H5	C2	H6	109.331	H5	C2	H7	109.331
H6	C2	H7	107.754

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

using model chemistry: mPW1PW91/6-31+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	-0.000
2	C	-0.577
3	N	-0.179
4	H	0.175
5	H	0.199
6	H	0.191
7	H	0.191

	x	y	z	Total
	-2.973	-0.465	0.000	3.009
CHELPG
AIM
ESP

	x	y	z
x	5.656	0.380	0.000
y	0.380	4.227	0.000
z	0.000	0.000	3.370

<r²>	46.430
(<r²>)^1/2	6.814

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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