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	hartrees
Energy at 0K	-131.814720
Energy at 298.15K	-131.818551
HF Energy	-131.814720
Nuclear repulsion energy	63.749512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3054	2.42
2	A'	2991	2942	1.91
3	A'	2852	2805	16.84
4	A'	1672	1645	0.68
5	A'	1467	1443	16.05
6	A'	1366	1344	17.60
7	A'	1223	1203	1.84
8	A'	1022	1005	11.32
9	A'	909	894	3.79
10	A'	402	396	14.21
11	A"	3064	3014	2.11
12	A"	1482	1457	18.84
13	A"	1051	1033	0.09
14	A"	747	735	23.49
15	A"	195	192	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.475	0.000
C2	-0.837	-0.777	0.000
N3	1.254	0.522	0.000
H4	-0.595	1.419	0.000
H5	-0.188	-1.666	0.000
H6	-1.486	-0.796	0.895
H7	-1.486	-0.796	-0.895

	C1	C2	N3	H4	H5	H6	H7
C1		1.5063	1.2550	1.1157	2.1493	2.1498	2.1498
C2	1.5063		2.4623	2.2093	1.1010	1.1050	1.1050
N3	1.2550	2.4623		2.0549	2.6208	3.1691	3.1691
H4	1.1157	2.2093	2.0549		3.1116	2.5488	2.5488
H5	2.1493	1.1010	2.6208	3.1116		1.8008	1.8008
H6	2.1498	1.1050	3.1691	2.5488	1.8008		1.7894
H7	2.1498	1.1050	3.1691	2.5488	1.8008	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.075	C1	C2	H6	109.868
C1	C2	H7	109.868	C2	C1	N3	125.936
C2	C1	H4	114.002	N3	C1	H4	120.062
H5	C2	H6	109.438	H5	C2	H7	109.438
H6	C2	H7	108.124

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

using model chemistry: LSDA/3-21G

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	-0.025
2	C	-0.687
3	N	-0.273
4	H	0.238
5	H	0.251
6	H	0.248
7	H	0.248

	x	y	z	Total
	-2.713	-0.509	0.000	2.760
CHELPG
AIM
ESP

	x	y	z
x	4.654	0.315	0.000
y	0.315	3.605	0.000
z	0.000	0.000	2.421

<r²>	46.474
(<r²>)^1/2	6.817

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

using model chemistry: LSDA/3-21G

States and conformations

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