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	hartrees
Energy at 0K	-132.516203
Energy at 298.15K	-132.520075
HF Energy	-132.516203
Nuclear repulsion energy	63.623054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3046	6.22
2	A'	3061	2943	4.79
3	A'	2994	2878	20.56
4	A'	1673	1608	0.49
5	A'	1528	1469	12.47
6	A'	1431	1375	10.79
7	A'	1281	1231	1.01
8	A'	1064	1022	12.95
9	A'	907	871	2.70
10	A'	426	409	15.04
11	A"	3126	3005	7.27
12	A"	1543	1483	15.22
13	A"	1097	1054	0.02
14	A"	771	741	21.73
15	A"	186	179	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.483	0.000
C2	-0.845	-0.779	0.000
N3	1.260	0.515	0.000
H4	-0.570	1.424	0.000
H5	-0.205	-1.664	0.000
H6	-1.487	-0.795	0.889
H7	-1.487	-0.795	-0.889

	C1	C2	N3	H4	H5	H6	H7
C1		1.5193	1.2607	1.1008	2.1572	2.1530	2.1530
C2	1.5193		2.4719	2.2209	1.0927	1.0968	1.0968
N3	1.2607	2.4719		2.0439	2.6264	3.1713	3.1713
H4	1.1008	2.2209	2.0439		3.1105	2.5605	2.5605
H5	2.1572	1.0927	2.6264	3.1105		1.7868	1.7868
H6	2.1530	1.0968	3.1713	2.5605	1.7868		1.7780
H7	2.1530	1.0968	3.1713	2.5605	1.7868	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.290	C1	C2	H6	109.717
C1	C2	H7	109.717	C2	C1	N3	125.283
C2	C1	H4	114.980	N3	C1	H4	119.736
H5	C2	H6	109.393	H5	C2	H7	109.393
H6	C2	H7	108.300

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

using model chemistry: B3PW91/3-21G

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	-0.002
2	C	-0.675
3	N	-0.298
4	H	0.242
5	H	0.248
6	H	0.242
7	H	0.242

	x	y	z	Total
	-2.681	-0.439	0.000	2.716
CHELPG
AIM
ESP

	x	y	z
x	4.566	0.296	0.000
y	0.296	3.469	0.000
z	0.000	0.000	2.381

<r²>	46.685
(<r²>)^1/2	6.833

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

using model chemistry: B3PW91/3-21G

States and conformations

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