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	hartrees
Energy at 0K	-133.145762
Energy at 298.15K	-133.149549
HF Energy	-133.145762
Nuclear repulsion energy	63.504782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3075	6.19
2	A'	2975	2957	7.55
3	A'	2873	2855	19.05
4	A'	1679	1669	1.74
5	A'	1391	1383	11.37
6	A'	1302	1294	3.95
7	A'	1186	1179	1.52
8	A'	1008	1002	8.59
9	A'	888	882	3.80
10	A'	409	406	16.82
11	A"	3051	3033	6.03
12	A"	1397	1388	9.29
13	A"	1003	997	0.92
14	A"	706	702	11.37
15	A"	186	185	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.480	0.000
C2	-0.844	-0.779	0.000
N3	1.259	0.513	0.000
H4	-0.554	1.453	0.000
H5	-0.203	-1.677	0.000
H6	-1.497	-0.789	0.893
H7	-1.497	-0.789	-0.893

	C1	C2	N3	H4	H5	H6	H7
C1		1.5159	1.2596	1.1189	2.1664	2.1564	2.1564
C2	1.5159		2.4683	2.2505	1.1028	1.1068	1.1068
N3	1.2596	2.4683		2.0417	2.6331	3.1765	3.1765
H4	1.1189	2.2505	2.0417		3.1488	2.5908	2.5908
H5	2.1664	1.1028	2.6331	3.1488		1.8058	1.8058
H6	2.1564	1.1068	3.1765	2.5908	1.8058		1.7866
H7	2.1564	1.1068	3.1765	2.5908	1.8058	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.657	C1	C2	H6	109.629
C1	C2	H7	109.629	C2	C1	N3	125.322
C2	C1	H4	116.522	N3	C1	H4	118.156
H5	C2	H6	109.621	H5	C2	H7	109.621
H6	C2	H7	107.630

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

using model chemistry: PBEPBEultrafine/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	0.676
2	C	0.421
3	N	-0.515
4	H	-0.198
5	H	-0.167
6	H	-0.109
7	H	-0.109

	x	y	z	Total
	-2.906	-0.524	0.000	2.953
CHELPG
AIM
ESP

	x	y	z
x	6.337	0.488	0.000
y	0.488	5.150	0.000
z	0.000	0.000	4.047

<r²>	47.190
(<r²>)^1/2	6.870

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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