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	hartrees
Energy at 0K	-133.270559
Energy at 298.15K	-133.274368
HF Energy	-133.270559
Nuclear repulsion energy	63.913469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3045	9.49
2	A'	2986	2940	10.28
3	A'	2897	2852	21.28
4	A'	1677	1652	1.91
5	A'	1443	1421	10.23
6	A'	1350	1329	2.34
7	A'	1216	1197	1.71
8	A'	1019	1003	9.15
9	A'	883	869	3.82
10	A'	420	414	17.06
11	A"	3048	3002	9.88
12	A"	1449	1427	8.19
13	A"	1037	1021	0.86
14	A"	724	713	10.41
15	A"	178	175	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.483	0.000
C2	-0.836	-0.781	0.000
N3	1.248	0.515	0.000
H4	-0.555	1.439	0.000
H5	-0.199	-1.667	0.000
H6	-1.482	-0.794	0.885
H7	-1.482	-0.794	-0.885

	C1	C2	N3	H4	H5	H6	H7
C1		1.5156	1.2485	1.1057	2.1588	2.1472	2.1472
C2	1.5156		2.4548	2.2379	1.0911	1.0954	1.0954
N3	1.2485	2.4548		2.0261	2.6184	3.1547	3.1547
H4	1.1057	2.2379	2.0261		3.1261	2.5749	2.5749
H5	2.1588	1.0911	2.6184	3.1261		1.7861	1.7861
H6	2.1472	1.0954	3.1547	2.5749	1.7861		1.7696
H7	2.1472	1.0954	3.1547	2.5749	1.7861	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.763	C1	C2	H6	109.593
C1	C2	H7	109.593	C2	C1	N3	124.989
C2	C1	H4	116.366	N3	C1	H4	118.645
H5	C2	H6	109.543	H5	C2	H7	109.543
H6	C2	H7	107.750

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

using model chemistry: B97D3/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	0.137
2	C	-0.324
3	N	-0.559
4	H	0.278
5	H	0.158
6	H	0.156
7	H	0.156

	x	y	z	Total
	-2.877	-0.514	0.000	2.922
CHELPG
AIM
ESP

	x	y	z
x	6.171	0.494	0.000
y	0.494	5.066	0.000
z	0.000	0.000	4.010

<r²>	46.683
(<r²>)^1/2	6.832

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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