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	hartrees
Energy at 0K	-133.266737
Energy at 298.15K	-133.270551
HF Energy	-133.266737
Nuclear repulsion energy	63.848124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3050	10.89
2	A'	2986	2943	10.26
3	A'	2893	2851	24.13
4	A'	1682	1657	1.25
5	A'	1448	1427	10.54
6	A'	1355	1335	3.11
7	A'	1224	1206	1.48
8	A'	1021	1006	9.07
9	A'	883	870	3.72
10	A'	423	417	16.49
11	A"	3050	3006	11.75
12	A"	1454	1434	10.53
13	A"	1039	1024	0.86
14	A"	729	718	11.25
15	A"	179	176	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.484	0.000
C2	-0.837	-0.782	0.000
N3	1.249	0.516	0.000
H4	-0.557	1.441	0.000
H5	-0.198	-1.668	0.000
H6	-1.483	-0.797	0.886
H7	-1.483	-0.797	-0.886

	C1	C2	N3	H4	H5	H6	H7
C1		1.5174	1.2493	1.1075	2.1608	2.1506	2.1506
C2	1.5174		2.4569	2.2405	1.0925	1.0968	1.0968
N3	1.2493	2.4569		2.0288	2.6200	3.1581	3.1581
H4	1.1075	2.2405	2.0288		3.1296	2.5791	2.5791
H5	2.1608	1.0925	2.6200	3.1296		1.7876	1.7876
H6	2.1506	1.0968	3.1581	2.5791	1.7876		1.7726
H7	2.1506	1.0968	3.1581	2.5791	1.7876	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.715	C1	C2	H6	109.654
C1	C2	H7	109.654	C2	C1	N3	124.971
C2	C1	H4	116.331	N3	C1	H4	118.698
H5	C2	H6	109.474	H5	C2	H7	109.474
H6	C2	H7	107.816

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

using model chemistry: B97D3/TZVP

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	-0.083
2	C	-0.297
3	N	-0.127
4	H	0.116
5	H	0.135
6	H	0.128
7	H	0.128

	x	y	z	Total
	-2.860	-0.501	0.000	2.904
CHELPG
AIM
ESP

	x	y	z
x	5.775	0.411	0.000
y	0.411	4.403	0.000
z	0.000	0.000	3.433

<r²>	46.707
(<r²>)^1/2	6.834

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

using model chemistry: B97D3/TZVP

States and conformations

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