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	hartrees
Energy at 0K	-132.493614
Energy at 298.15K	-132.497586
HF Energy	-132.493614
Nuclear repulsion energy	63.982324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	2986	16.82
2	A'	3200	2914	12.72
3	A'	3175	2891	19.60
4	A'	1662	1513	6.90
5	A'	1563	1423	5.34
6	A'	1501	1367	2.89
7	A'	1330	1211	3.15
8	A'	1152	1049	12.77
9	A'	965	879	3.47
10	A'	470	428	20.93
11	A"	3241	2951	20.07
12	A"	1571	1431	7.99
13	A"	1141	1039	1.59
14	A"	787	716	10.31
15	A"	193	176	2.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.488	0.000
C2	-0.850	-0.757	0.000
N3	1.259	0.477	0.000
H4	-0.501	1.458	0.000
H5	-0.227	-1.648	0.000
H6	-1.492	-0.768	0.882
H7	-1.492	-0.768	-0.882

	C1	C2	N3	H4	H5	H6	H7
C1		1.5077	1.2594	1.0920	2.1482	2.1404	2.1404
C2	1.5077		2.4441	2.2427	1.0874	1.0907	1.0907
N3	1.2594	2.4441		2.0153	2.5934	3.1461	3.1461
H4	1.0920	2.2427	2.0153		3.1185	2.5915	2.5915
H5	2.1482	1.0874	2.5934	3.1185		1.7756	1.7756
H6	2.1404	1.0907	3.1461	2.5915	1.7756		1.7637
H7	2.1404	1.0907	3.1461	2.5915	1.7756	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.699	C1	C2	H6	109.881
C1	C2	H7	109.881	C2	C1	N3	123.834
C2	C1	H4	118.359	N3	C1	H4	117.807
H5	C2	H6	109.213	H5	C2	H7	109.213
H6	C2	H7	107.900

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

using model chemistry: HF/aug-cc-pVDZ

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	0.509
2	C	0.202
3	N	-0.584
4	H	-0.087
5	H	-0.052
6	H	0.006
7	H	0.006

	x	y	z	Total
	-2.825	-0.336	0.000	2.845
CHELPG
AIM
ESP

	x	y	z
x	5.542	0.339	0.000
y	0.339	4.387	0.000
z	0.000	0.000	3.724

<r²>	46.544
(<r²>)^1/2	6.822

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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