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	hartrees
Energy at 0K	-133.127050
Energy at 298.15K	-133.130843
HF Energy	-133.127050
Nuclear repulsion energy	63.524264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3053	7.20
2	A'	2991	2941	7.38
3	A'	2894	2847	23.70
4	A'	1697	1669	0.47
5	A'	1454	1430	9.64
6	A'	1355	1333	3.38
7	A'	1219	1199	0.77
8	A'	1026	1009	9.08
9	A'	897	883	3.37
10	A'	411	405	15.09
11	A"	3059	3009	8.55
12	A"	1459	1435	10.08
13	A"	1031	1014	0.02
14	A"	718	706	11.23
15	A"	187	184	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.483	0.000
C2	-0.843	-0.779	0.000
N3	1.259	0.514	0.000
H4	-0.562	1.445	0.000
H5	-0.203	-1.673	0.000
H6	-1.495	-0.796	0.891
H7	-1.495	-0.796	-0.891

	C1	C2	N3	H4	H5	H6	H7
C1		1.5179	1.2596	1.1143	2.1656	2.1600	2.1600
C2	1.5179		2.4683	2.2420	1.0999	1.1041	1.1041
N3	1.2596	2.4683		2.0454	2.6307	3.1775	3.1775
H4	1.1143	2.2420	2.0454		3.1390	2.5862	2.5862
H5	2.1656	1.0999	2.6307	3.1390		1.7981	1.7981
H6	2.1600	1.1041	3.1775	2.5862	1.7981		1.7819
H7	2.1600	1.1041	3.1775	2.5862	1.7981	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.630	C1	C2	H6	109.932
C1	C2	H7	109.932	C2	C1	N3	125.158
C2	C1	H4	115.963	N3	C1	H4	118.879
H5	C2	H6	109.346	H5	C2	H7	109.346
H6	C2	H7	107.599

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.062
2	C	-0.528
3	N	-0.277
4	H	0.168
5	H	0.196
6	H	0.190
7	H	0.190

	x	y	z	Total
	-2.714	-0.476	0.000	2.755
CHELPG
AIM
ESP

	x	y	z
x	5.099	0.368	0.000
y	0.368	3.897	0.000
z	0.000	0.000	2.733

<r²>	46.731
(<r²>)^1/2	6.836

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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