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	hartrees
Energy at 0K	-133.261240
Energy at 298.15K	-133.265098
HF Energy	-133.261240
Nuclear repulsion energy	64.056001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3045	6.10
2	A'	3051	2933	6.79
3	A'	2988	2872	17.97
4	A'	1749	1681	1.38
5	A'	1467	1410	9.33
6	A'	1376	1322	3.16
7	A'	1242	1194	1.47
8	A'	1052	1011	10.21
9	A'	916	881	3.43
10	A'	424	407	17.18
11	A"	3124	3004	7.45
12	A"	1472	1415	8.22
13	A"	1062	1021	0.11
14	A"	745	716	8.68
15	A"	194	186	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.482	0.000
C2	-0.836	-0.774	0.000
N3	1.247	0.508	0.000
H4	-0.549	1.438	0.000
H5	-0.200	-1.660	0.000
H6	-1.483	-0.791	0.883
H7	-1.483	-0.791	-0.883

	C1	C2	N3	H4	H5	H6	H7
C1		1.5084	1.2476	1.1029	2.1511	2.1445	2.1445
C2	1.5084		2.4464	2.2309	1.0910	1.0950	1.0950
N3	1.2476	2.4464		2.0225	2.6072	3.1500	3.1500
H4	1.1029	2.2309	2.0225		3.1182	2.5737	2.5737
H5	2.1511	1.0910	2.6072	3.1182		1.7837	1.7837
H6	2.1445	1.0950	3.1500	2.5737	1.7837		1.7669
H7	2.1445	1.0950	3.1500	2.5737	1.7837	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.671	C1	C2	H6	109.905
C1	C2	H7	109.905	C2	C1	N3	124.891
C2	C1	H4	116.507	N3	C1	H4	118.602
H5	C2	H6	109.364	H5	C2	H7	109.364
H6	C2	H7	107.573

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.053
2	C	-0.488
3	N	-0.223
4	H	0.149
5	H	0.174
6	H	0.168
7	H	0.168

	x	y	z	Total
	-2.736	-0.455	0.000	2.773
CHELPG
AIM
ESP

	x	y	z
x	5.023	0.366	0.000
y	0.366	3.989	0.000
z	0.000	0.000	2.985

<r²>	46.076
(<r²>)^1/2	6.788

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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