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	hartrees
Energy at 0K	-23.514920
Energy at 298.15K	-23.518783
HF Energy	-23.514920
Nuclear repulsion energy	34.988334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3038	19.77
2	A'	2999	2922	11.05
3	A'	2978	2902	34.28
4	A'	1625	1584	0.87
5	A'	1497	1458	13.72
6	A'	1416	1380	8.76
7	A'	1263	1231	2.12
8	A'	1064	1037	11.65
9	A'	915	892	2.23
10	A'	427	416	17.69
11	A"	3078	3000	23.91
12	A"	1504	1466	15.28
13	A"	1078	1050	1.36
14	A"	756	736	17.36
15	A"	178	173	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.492	0.000
C2	-0.867	-0.769	0.000
N3	1.285	0.490	0.000
H4	-0.527	1.462	0.000
H5	-0.243	-1.668	0.000
H6	-1.513	-0.780	0.888
H7	-1.513	-0.780	-0.888

	C1	C2	N3	H4	H5	H6	H7
C1		1.5308	1.2855	1.1034	2.1741	2.1669	2.1669
C2	1.5308		2.4935	2.2565	1.0943	1.0981	1.0981
N3	1.2855	2.4935		2.0570	2.6441	3.1986	3.1986
H4	1.1034	2.2565	2.0570		3.1426	2.6043	2.6043
H5	2.1741	1.0943	2.6441	3.1426		1.7864	1.7864
H6	2.1669	1.0981	3.1986	2.6043	1.7864		1.7758
H7	2.1669	1.0981	3.1986	2.6043	1.7864	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.729	C1	C2	H6	109.937
C1	C2	H7	109.937	C2	C1	N3	124.373
C2	C1	H4	116.947	N3	C1	H4	118.680
H5	C2	H6	109.135	H5	C2	H7	109.135
H6	C2	H7	107.911

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

using model chemistry: B3LYP/CEP-121G

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	-0.195
2	C	-0.494
3	N	0.012
4	H	0.156
5	H	0.177
6	H	0.172
7	H	0.172

	x	y	z	Total
	-2.988	-0.403	0.000	3.015
CHELPG
AIM
ESP

	x	y	z
x	5.507	0.279	0.000
y	0.279	4.041	0.000
z	0.000	0.000	3.119

<r²>	40.718
(<r²>)^1/2	6.381

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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