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	hartrees
Energy at 0K	-133.359372
Energy at 298.15K	-133.363239
HF Energy	-133.359372
Nuclear repulsion energy	64.187059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3032	7.05
2	A'	3035	2937	8.15
3	A'	2952	2856	15.88
4	A'	1727	1671	2.73
5	A'	1475	1427	11.40
6	A'	1387	1342	3.11
7	A'	1247	1206	2.06
8	A'	1049	1015	9.84
9	A'	906	876	3.25
10	A'	433	419	18.36
11	A"	3091	2991	8.07
12	A"	1480	1432	8.91
13	A"	1069	1035	0.88
14	A"	747	723	10.13
15	A"	187	181	2.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.481	0.000
C2	-0.832	-0.779	0.000
N3	1.241	0.515	0.000
H4	-0.547	1.436	0.000
H5	-0.197	-1.661	0.000
H6	-1.476	-0.795	0.881
H7	-1.476	-0.795	-0.881

	C1	C2	N3	H4	H5	H6	H7
C1		1.5106	1.2418	1.1003	2.1515	2.1410	2.1410
C2	1.5106		2.4444	2.2336	1.0870	1.0910	1.0910
N3	1.2418	2.4444		2.0117	2.6084	3.1425	3.1425
H4	1.1003	2.2336	2.0117		3.1169	2.5726	2.5726
H5	2.1515	1.0870	2.6084	3.1169		1.7779	1.7779
H6	2.1410	1.0910	3.1425	2.5726	1.7779		1.7621
H7	2.1410	1.0910	3.1425	2.5726	1.7779	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.787	C1	C2	H6	109.710
C1	C2	H7	109.710	C2	C1	N3	124.986
C2	C1	H4	116.754	N3	C1	H4	118.261
H5	C2	H6	109.433	H5	C2	H7	109.433
H6	C2	H7	107.709

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

using model chemistry: B3LYPultrafine/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	0.031
2	C	-0.510
3	N	-0.517
4	H	0.353
5	H	0.220
6	H	0.211
7	H	0.211

	x	y	z	Total
	-2.916	-0.504	0.000	2.960
CHELPG
AIM
ESP

	x	y	z
x	5.960	0.450	0.000
y	0.450	4.883	0.000
z	0.000	0.000	3.917

<r²>	46.474
(<r²>)^1/2	6.817

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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