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	hartrees
Energy at 0K	-132.545586
Energy at 298.15K	-132.549367
HF Energy	-132.545586
Nuclear repulsion energy	63.946714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3073	1.41
2	A'	2981	2948	3.65
3	A'	2839	2808	15.56
4	A'	1746	1727	0.90
5	A'	1366	1351	14.71
6	A'	1284	1270	8.09
7	A'	1152	1139	1.60
8	A'	1018	1007	6.87
9	A'	892	882	5.47
10	A'	393	388	16.09
11	A"	3068	3034	1.18
12	A"	1374	1359	13.09
13	A"	993	982	0.00
14	A"	706	698	12.43
15	A"	200	197	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.473	0.000
C2	-0.832	-0.772	0.000
N3	1.246	0.514	0.000
H4	-0.568	1.445	0.000
H5	-0.186	-1.670	0.000
H6	-1.489	-0.789	0.894
H7	-1.489	-0.789	-0.894

	C1	C2	N3	H4	H5	H6	H7
C1		1.4970	1.2471	1.1260	2.1502	2.1471	2.1471
C2	1.4970		2.4443	2.2321	1.1063	1.1100	1.1100
N3	1.2471	2.4443		2.0394	2.6114	3.1596	3.1596
H4	1.1260	2.2321	2.0394		3.1376	2.5764	2.5764
H5	2.1502	1.1063	2.6114	3.1376		1.8096	1.8096
H6	2.1471	1.1100	3.1596	2.5764	1.8096		1.7887
H7	2.1471	1.1100	3.1596	2.5764	1.8096	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.467	C1	C2	H6	110.005
C1	C2	H7	110.005	C2	C1	N3	125.683
C2	C1	H4	115.915	N3	C1	H4	118.402
H5	C2	H6	109.470	H5	C2	H7	109.470
H6	C2	H7	107.366

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

using model chemistry: LSDA/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	-0.107
2	C	-0.151
3	N	-0.106
4	H	0.075
5	H	0.090
6	H	0.099
7	H	0.099

	x	y	z	Total
	-2.728	-0.513	0.000	2.776
CHELPG
AIM
ESP

	x	y	z
x	5.212	0.362	0.000
y	0.362	4.244	0.000
z	0.000	0.000	2.935

<r²>	46.258
(<r²>)^1/2	6.801

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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