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	hartrees
Energy at 0K	-133.140458
Energy at 298.15K	-133.144240
HF Energy	-133.140458
Nuclear repulsion energy	63.537964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3066	5.99
2	A'	2986	2952	7.94
3	A'	2891	2858	20.29
4	A'	1687	1668	2.14
5	A'	1427	1411	13.39
6	A'	1333	1318	5.14
7	A'	1199	1186	1.03
8	A'	1014	1002	9.50
9	A'	890	880	3.84
10	A'	414	409	16.39
11	A"	3059	3025	5.90
12	A"	1433	1417	12.74
13	A"	1019	1008	0.88
14	A"	717	708	14.20
15	A"	178	176	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.482	0.000
C2	-0.844	-0.779	0.000
N3	1.259	0.513	0.000
H4	-0.554	1.448	0.000
H5	-0.207	-1.675	0.000
H6	-1.495	-0.792	0.891
H7	-1.495	-0.792	-0.891

	C1	C2	N3	H4	H5	H6	H7
C1		1.5174	1.2597	1.1141	2.1662	2.1562	2.1562
C2	1.5174		2.4689	2.2465	1.0992	1.1031	1.1031
N3	1.2597	2.4689		2.0400	2.6337	3.1751	3.1751
H4	1.1141	2.2465	2.0400		3.1423	2.5878	2.5878
H5	2.1662	1.0992	2.6337	3.1423		1.7979	1.7979
H6	2.1562	1.1031	3.1751	2.5878	1.7979		1.7815
H7	2.1562	1.1031	3.1751	2.5878	1.7979	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.746	C1	C2	H6	109.722
C1	C2	H7	109.722	C2	C1	N3	125.245
C2	C1	H4	116.391	N3	C1	H4	118.364
H5	C2	H6	109.445	H5	C2	H7	109.445
H6	C2	H7	107.705

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

using model chemistry: PBEPBE/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	0.026
2	C	-0.595
3	N	-0.188
4	H	0.170
5	H	0.200
6	H	0.193
7	H	0.193

	x	y	z	Total
	-2.969	-0.519	0.000	3.014
CHELPG
AIM
ESP

	x	y	z
x	6.040	0.461	0.000
y	0.461	4.571	0.000
z	0.000	0.000	3.544

<r²>	47.174
(<r²>)^1/2	6.868

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

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

States and conformations

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