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	hartrees
Energy at 0K	-133.289345
Energy at 298.15K	-133.293187
HF Energy	-133.289345
Nuclear repulsion energy	64.154772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3023	8.43
2	A'	3054	2921	8.54
3	A'	2998	2867	19.02
4	A'	1764	1687	1.84
5	A'	1472	1408	12.87
6	A'	1390	1329	5.97
7	A'	1256	1201	2.17
8	A'	1060	1014	10.46
9	A'	919	879	2.98
10	A'	433	414	18.64
11	A"	3128	2992	10.65
12	A"	1487	1422	12.01
13	A"	1073	1027	0.42
14	A"	751	718	11.93
15	A"	168	161	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.487	0.000
C2	-0.838	-0.767	0.000
N3	1.246	0.493	0.000
H4	-0.525	1.453	0.000
H5	-0.202	-1.652	0.000
H6	-1.481	-0.784	0.884
H7	-1.481	-0.784	-0.884

	C1	C2	N3	H4	H5	H6	H7
C1		1.5085	1.2456	1.0989	2.1484	2.1427	2.1427
C2	1.5085		2.4351	2.2417	1.0898	1.0930	1.0930
N3	1.2456	2.4351		2.0138	2.5873	3.1380	3.1380
H4	1.0989	2.2417	2.0138		3.1211	2.5883	2.5883
H5	2.1484	1.0898	2.5873	3.1211		1.7805	1.7805
H6	2.1427	1.0930	3.1380	2.5883	1.7805		1.7676
H7	2.1427	1.0930	3.1380	2.5883	1.7805	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.513	C1	C2	H6	109.868
C1	C2	H7	109.868	C2	C1	N3	124.019
C2	C1	H4	117.722	N3	C1	H4	118.259
H5	C2	H6	109.313	H5	C2	H7	109.313
H6	C2	H7	107.918

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

using model chemistry: wB97X-D/6-311G**

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	-0.028
2	C	-0.331
3	N	-0.204
4	H	0.136
5	H	0.146
6	H	0.140
7	H	0.140

	x	y	z	Total
	-2.818	-0.434	0.000	2.851
CHELPG
AIM
ESP

	x	y	z
x	5.189	0.323	0.000
y	0.323	4.014	0.000
z	0.000	0.000	3.008

<r²>	46.197
(<r²>)^1/2	6.797

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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