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	hartrees
Energy at 0K	-133.127047
Energy at 298.15K	-133.130839
HF Energy	-133.127047
Nuclear repulsion energy	63.524104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3061	7.21
2	A'	2992	2949	7.39
3	A'	2894	2852	23.71
4	A'	1697	1673	0.47
5	A'	1454	1433	9.63
6	A'	1356	1337	3.38
7	A'	1218	1201	0.76
8	A'	1026	1011	9.10
9	A'	897	885	3.37
10	A'	411	405	15.10
11	A"	3060	3016	8.56
12	A"	1459	1438	10.07
13	A"	1031	1017	0.02
14	A"	718	707	11.23
15	A"	186	184	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.483	0.000
C2	-0.843	-0.779	0.000
N3	1.259	0.514	0.000
H4	-0.562	1.445	0.000
H5	-0.203	-1.673	0.000
H6	-1.495	-0.796	0.891
H7	-1.495	-0.796	-0.891

	C1	C2	N3	H4	H5	H6	H7
C1		1.5179	1.2596	1.1143	2.1656	2.1600	2.1600
C2	1.5179		2.4683	2.2420	1.0999	1.1041	1.1041
N3	1.2596	2.4683		2.0454	2.6307	3.1775	3.1775
H4	1.1143	2.2420	2.0454		3.1390	2.5862	2.5862
H5	2.1656	1.0999	2.6307	3.1390		1.7982	1.7982
H6	2.1600	1.1041	3.1775	2.5862	1.7982		1.7819
H7	2.1600	1.1041	3.1775	2.5862	1.7982	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.628	C1	C2	H6	109.931
C1	C2	H7	109.931	C2	C1	N3	125.159
C2	C1	H4	115.964	N3	C1	H4	118.877
H5	C2	H6	109.348	H5	C2	H7	109.348
H6	C2	H7	107.599

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

using model chemistry: PBEPBE/6-31G*

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	0.062
2	C	-0.528
3	N	-0.277
4	H	0.168
5	H	0.196
6	H	0.190
7	H	0.190

	x	y	z	Total
	-2.714	-0.476	0.000	2.755
CHELPG
AIM
ESP

	x	y	z
x	5.099	0.368	0.000
y	0.368	3.897	0.000
z	0.000	0.000	2.733

<r²>	46.731
(<r²>)^1/2	6.836

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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