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	hartrees
Energy at 0K	-133.268271
Energy at 298.15K	-133.272084
HF Energy	-133.268271
Nuclear repulsion energy	63.907871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3050	10.70
2	A'	2986	2944	10.21
3	A'	2895	2854	23.78
4	A'	1682	1658	1.21
5	A'	1444	1424	9.49
6	A'	1350	1331	2.29
7	A'	1217	1200	1.64
8	A'	1019	1005	8.99
9	A'	883	871	3.75
10	A'	419	413	16.74
11	A"	3048	3006	11.69
12	A"	1450	1430	7.86
13	A"	1037	1023	0.51
14	A"	725	715	9.73
15	A"	181	179	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.483	0.000
C2	-0.836	-0.781	0.000
N3	1.248	0.516	0.000
H4	-0.558	1.438	0.000
H5	-0.197	-1.666	0.000
H6	-1.482	-0.797	0.885
H7	-1.482	-0.797	-0.885

	C1	C2	N3	H4	H5	H6	H7
C1		1.5161	1.2484	1.1058	2.1580	2.1488	2.1488
C2	1.5161		2.4549	2.2370	1.0912	1.0955	1.0955
N3	1.2484	2.4549		2.0275	2.6167	3.1557	3.1557
H4	1.1058	2.2370	2.0275		3.1248	2.5753	2.5753
H5	2.1580	1.0912	2.6167	3.1248		1.7858	1.7858
H6	2.1488	1.0955	3.1557	2.5753	1.7858		1.7696
H7	2.1488	1.0955	3.1557	2.5753	1.7858	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.530	C1	C2	H6	109.941
C1	C2	H7	109.941	C2	C1	N3	124.227
C2	C1	H4	117.258	N3	C1	H4	118.515
H5	C2	H6	109.333	H5	C2	H7	109.333
H6	C2	H7	107.712

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

using model chemistry: B97D3/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	-0.039
2	C	-0.217
3	N	-0.134
4	H	0.093
5	H	0.102
6	H	0.097
7	H	0.097

	x	y	z	Total
	-2.777	-0.488	0.000	2.820
CHELPG
AIM
ESP

	x	y	z
x	5.643	0.438	0.000
y	0.438	4.552	0.000
z	0.000	0.000	3.454

<r²>	46.551
(<r²>)^1/2	6.823

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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