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	hartrees
Energy at 0K	-132.550576
Energy at 298.15K	-132.554361
HF Energy	-132.550576
Nuclear repulsion energy	64.180466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3059	1.56
2	A'	2986	2938	2.63
3	A'	2863	2817	12.30
4	A'	1746	1718	0.59
5	A'	1394	1372	12.02
6	A'	1300	1279	7.33
7	A'	1169	1150	1.50
8	A'	1019	1002	7.58
9	A'	896	882	5.37
10	A'	395	388	16.51
11	A"	3066	3017	1.49
12	A"	1401	1378	10.75
13	A"	1005	989	0.01
14	A"	710	699	10.37
15	A"	197	194	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.474	0.000
C2	-0.830	-0.770	0.000
N3	1.242	0.511	0.000
H4	-0.567	1.436	0.000
H5	-0.187	-1.661	0.000
H6	-1.483	-0.788	0.888
H7	-1.483	-0.788	-0.888

	C1	C2	N3	H4	H5	H6	H7
C1		1.4955	1.2430	1.1165	2.1435	2.1404	2.1404
C2	1.4955		2.4362	2.2218	1.0989	1.1029	1.1029
N3	1.2430	2.4362		2.0319	2.6003	3.1472	3.1472
H4	1.1165	2.2218	2.0319		3.1205	2.5642	2.5642
H5	2.1435	1.0989	2.6003	3.1205		1.7978	1.7978
H6	2.1404	1.1029	3.1472	2.5642	1.7978		1.7768
H7	2.1404	1.1029	3.1472	2.5642	1.7978	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.492	C1	C2	H6	110.006
C1	C2	H7	110.006	C2	C1	N3	125.399
C2	C1	H4	115.799	N3	C1	H4	118.802
H5	C2	H6	109.479	H5	C2	H7	109.479
H6	C2	H7	107.319

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

using model chemistry: LSDA/6-31G(2df,p)

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	0.006
2	C	-0.526
3	N	-0.182
4	H	0.155
5	H	0.183
6	H	0.182
7	H	0.182

	x	y	z	Total
	-2.816	-0.522	0.000	2.864
CHELPG
AIM
ESP

	x	y	z
x	5.160	0.391	0.000
y	0.391	4.161	0.000
z	0.000	0.000	3.026

<r²>	45.925
(<r²>)^1/2	6.777

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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