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	hartrees
Energy at 0K	-132.532139
Energy at 298.15K	-132.536122
HF Energy	-132.532139
Nuclear repulsion energy	64.373601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	2963	15.76
2	A'	3181	2890	10.72
3	A'	3166	2876	20.24
4	A'	1676	1523	5.51
5	A'	1587	1442	5.74
6	A'	1523	1383	2.62
7	A'	1346	1222	3.35
8	A'	1158	1052	13.21
9	A'	963	875	3.28
10	A'	476	432	21.04
11	A"	3222	2927	19.13
12	A"	1597	1451	7.96
13	A"	1160	1054	1.53
14	A"	802	729	9.72
15	A"	193	175	2.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.487	0.000
C2	-0.842	-0.760	0.000
N3	1.248	0.483	0.000
H4	-0.506	1.447	0.000
H5	-0.219	-1.642	0.000
H6	-1.479	-0.775	0.875
H7	-1.479	-0.775	-0.875

	C1	C2	N3	H4	H5	H6	H7
C1		1.5044	1.2476	1.0846	2.1405	2.1326	2.1326
C2	1.5044		2.4310	2.2319	1.0796	1.0831	1.0831
N3	1.2476	2.4310		2.0005	2.5824	3.1283	3.1283
H4	1.0846	2.2319	2.0005		3.1020	2.5788	2.5788
H5	2.1405	1.0796	2.5824	3.1020		1.7623	1.7623
H6	2.1326	1.0831	3.1283	2.5788	1.7623		1.7503
H7	2.1326	1.0831	3.1283	2.5788	1.7623	1.7503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.786	C1	C2	H6	109.944
C1	C2	H7	109.944	C2	C1	N3	123.838
C2	C1	H4	118.196	N3	C1	H4	117.966
H5	C2	H6	109.151	H5	C2	H7	109.151
H6	C2	H7	107.804

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

using model chemistry: HF/aug-cc-pVQZ

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	-0.123
2	C	-0.725
3	N	-0.401
4	H	0.473
5	H	0.302
6	H	0.237
7	H	0.237

	x	y	z	Total
	-2.824	-0.355	0.000	2.847
CHELPG
AIM
ESP

	x	y	z
x	5.475	0.346	0.000
y	0.346	4.384	0.000
z	0.000	0.000	3.700

<r²>	46.114
(<r²>)^1/2	6.791

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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