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	hartrees
Energy at 0K	-132.436655
Energy at 298.15K	-132.440550
HF Energy	-132.436655
Nuclear repulsion energy	63.229819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	2989	30.98
2	A'	3276	2948	19.06
3	A'	3207	2886	28.62
4	A'	1643	1479	17.66
5	A'	1571	1413	9.03
6	A'	1537	1383	2.19
7	A'	1318	1186	1.22
8	A'	1177	1059	14.62
9	A'	971	874	3.68
10	A'	464	418	19.54
11	A"	3284	2956	36.00
12	A"	1632	1469	14.56
13	A"	1154	1039	0.38
14	A"	770	693	20.76
15	A"	158	142	1.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.492	0.000
C2	-0.882	-0.737	0.000
N3	1.301	0.446	0.000
H4	-0.477	1.463	0.000
H5	-0.292	-1.643	0.000
H6	-1.521	-0.739	0.877
H7	-1.521	-0.739	-0.877

	C1	C2	N3	H4	H5	H6	H7
C1		1.5132	1.3015	1.0814	2.1549	2.1443	2.1443
C2	1.5132		2.4831	2.2366	1.0813	1.0842	1.0842
N3	1.3015	2.4831		2.0480	2.6268	3.1833	3.1833
H4	1.0814	2.2366	2.0480		3.1109	2.5897	2.5897
H5	2.1549	1.0813	2.6268	3.1109		1.7588	1.7588
H6	2.1443	1.0842	3.1833	2.5897	1.7588		1.7531
H7	2.1443	1.0842	3.1833	2.5897	1.7588	1.7531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.227	C1	C2	H6	110.193
C1	C2	H7	110.193	C2	C1	N3	123.641
C2	C1	H4	118.136	N3	C1	H4	118.222
H5	C2	H6	108.627	H5	C2	H7	108.627
H6	C2	H7	107.888

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

using model chemistry: HF/LANL2DZ

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	-0.114
2	C	-0.561
3	N	-0.124
4	H	0.201
5	H	0.205
6	H	0.196
7	H	0.196

	x	y	z	Total
	-2.958	-0.227	0.000	2.967
CHELPG
AIM
ESP

	x	y	z
x	4.654	0.155	0.000
y	0.155	3.369	0.000
z	0.000	0.000	2.664

<r²>	47.461
(<r²>)^1/2	6.889

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

using model chemistry: HF/LANL2DZ

States and conformations

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