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	hartrees
Energy at 0K	-132.524340
Energy at 298.15K	-132.528324
HF Energy	-132.524340
Nuclear repulsion energy	64.333879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3262	15.80
2	A'	3185	3185	11.25
3	A'	3166	3166	19.58
4	A'	1672	1672	5.90
5	A'	1586	1586	5.50
6	A'	1522	1522	2.61
7	A'	1344	1344	3.31
8	A'	1158	1158	13.21
9	A'	963	963	3.33
10	A'	475	475	21.01
11	A"	3222	3222	19.17
12	A"	1597	1597	7.94
13	A"	1159	1159	1.54
14	A"	801	801	9.86
15	A"	191	191	2.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.487	0.000
C2	-0.843	-0.759	0.000
N3	1.249	0.482	0.000
H4	-0.504	1.448	0.000
H5	-0.221	-1.642	0.000
H6	-1.481	-0.774	0.875
H7	-1.481	-0.774	-0.875

	C1	C2	N3	H4	H5	H6	H7
C1		1.5046	1.2493	1.0846	2.1407	2.1333	2.1333
C2	1.5046		2.4324	2.2329	1.0800	1.0836	1.0836
N3	1.2493	2.4324		2.0014	2.5829	3.1303	3.1303
H4	1.0846	2.2329	2.0014		3.1028	2.5805	2.5805
H5	2.1407	1.0800	2.5829	3.1028		1.7630	1.7630
H6	2.1333	1.0836	3.1303	2.5805	1.7630		1.7509
H7	2.1333	1.0836	3.1303	2.5805	1.7630	1.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.765	C1	C2	H6	109.964
C1	C2	H7	109.964	C2	C1	N3	123.819
C2	C1	H4	118.266	N3	C1	H4	117.916
H5	C2	H6	109.148	H5	C2	H7	109.148
H6	C2	H7	107.792

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

using model chemistry: ROHF/aug-cc-pVTZ

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	-0.121
2	C	-0.692
3	N	-0.553
4	H	0.483
5	H	0.304
6	H	0.290
7	H	0.290

	x	y	z	Total
	-2.825	-0.352	0.000	2.847
CHELPG
AIM
ESP

<r²>	46.158
(<r²>)^1/2	6.794

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

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

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