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	hartrees
Energy at 0K	-133.178325
Energy at 298.15K	-133.182120
HF Energy	-133.178325
Nuclear repulsion energy	63.847084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3044	5.54
2	A'	2972	2939	6.97
3	A'	2860	2827	17.76
4	A'	1680	1661	1.65
5	A'	1418	1402	11.76
6	A'	1324	1309	3.88
7	A'	1192	1178	1.48
8	A'	1009	997	8.91
9	A'	885	875	3.96
10	A'	411	406	16.85
11	A"	3036	3002	5.47
12	A"	1424	1408	9.46
13	A"	1019	1008	0.71
14	A"	714	706	11.23
15	A"	184	182	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.480	0.000
C2	-0.837	-0.780	0.000
N3	1.249	0.517	0.000
H4	-0.557	1.442	0.000
H5	-0.198	-1.670	0.000
H6	-1.486	-0.794	0.887
H7	-1.486	-0.794	-0.887

	C1	C2	N3	H4	H5	H6	H7
C1		1.5127	1.2499	1.1115	2.1589	2.1488	2.1488
C2	1.5127		2.4566	2.2398	1.0953	1.0995	1.0995
N3	1.2499	2.4566		2.0291	2.6226	3.1603	3.1603
H4	1.1115	2.2398	2.0291		3.1325	2.5785	2.5785
H5	2.1589	1.0953	2.6226	3.1325		1.7929	1.7929
H6	2.1488	1.0995	3.1603	2.5785	1.7929		1.7744
H7	2.1488	1.0995	3.1603	2.5785	1.7929	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.734	C1	C2	H6	109.680
C1	C2	H7	109.680	C2	C1	N3	125.292
C2	C1	H4	116.360	N3	C1	H4	118.348
H5	C2	H6	109.548	H5	C2	H7	109.548
H6	C2	H7	107.591

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.060
2	C	-0.516
3	N	-0.492
4	H	0.322
5	H	0.221
6	H	0.203
7	H	0.203

	x	y	z	Total
	-2.902	-0.535	0.000	2.951
CHELPG
AIM
ESP

	x	y	z
x	6.266	0.492	0.000
y	0.492	5.153	0.000
z	0.000	0.000	4.046

<r²>	46.817
(<r²>)^1/2	6.842

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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