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	hartrees
Energy at 0K	-133.201755
Energy at 298.15K	-133.205625
HF Energy	-133.201755
Nuclear repulsion energy	64.335652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3041	5.41
2	A'	3054	2937	6.54
3	A'	2984	2870	14.48
4	A'	1751	1684	3.01
5	A'	1466	1410	12.56
6	A'	1379	1327	5.09
7	A'	1243	1196	1.92
8	A'	1060	1019	10.58
9	A'	920	885	3.60
10	A'	430	414	18.50
11	A"	3122	3002	5.85
12	A"	1471	1415	9.96
13	A"	1066	1025	0.79
14	A"	747	719	10.95
15	A"	188	181	2.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.479	0.000
C2	-0.833	-0.770	0.000
N3	1.241	0.504	0.000
H4	-0.537	1.440	0.000
H5	-0.200	-1.655	0.000
H6	-1.477	-0.784	0.881
H7	-1.477	-0.784	-0.881

	C1	C2	N3	H4	H5	H6	H7
C1		1.5014	1.2413	1.1006	2.1438	2.1342	2.1342
C2	1.5014		2.4339	2.2294	1.0878	1.0917	1.0917
N3	1.2413	2.4339		2.0097	2.5960	3.1345	3.1345
H4	1.1006	2.2294	2.0097		3.1132	2.5701	2.5701
H5	2.1438	1.0878	2.5960	3.1132		1.7791	1.7791
H6	2.1342	1.0917	3.1345	2.5701	1.7791		1.7620
H7	2.1342	1.0917	3.1345	2.5701	1.7791	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.769	C1	C2	H6	109.770
C1	C2	H7	109.770	C2	C1	N3	124.823
C2	C1	H4	117.087	N3	C1	H4	118.090
H5	C2	H6	109.432	H5	C2	H7	109.432
H6	C2	H7	107.608

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

using model chemistry: HSEh1PBE/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	0.043
2	C	-0.542
3	N	-0.534
4	H	0.359
5	H	0.235
6	H	0.220
7	H	0.220

	x	y	z	Total
	-2.901	-0.482	0.000	2.941
CHELPG
AIM
ESP

	x	y	z
x	5.873	0.433	0.000
y	0.433	4.809	0.000
z	0.000	0.000	3.868

<r²>	46.129
(<r²>)^1/2	6.792

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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