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	hartrees
Energy at 0K	-78.454032
Energy at 298.15K	-78.456599
HF Energy	-78.454032
Nuclear repulsion energy	31.880685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3114	6.61
2	A'	2978	2939	13.20
3	A'	2875	2838	30.42
4	A'	1419	1400	6.10
5	A'	1355	1338	1.73
6	A'	1097	1083	0.33
7	A'	1037	1024	1.97
8	A'	740	730	12.99
9	A"	2910	2872	23.97
10	A"	1417	1399	6.47
11	A"	970	958	0.93
12	A"	192	189	31.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.047	0.850	0.000
C2	0.047	-0.609	0.000
H3	-0.717	1.620	0.000
H4	1.071	-1.008	0.000
H5	-0.457	-1.029	0.889
H6	-0.457	-1.029	-0.889

	C1	C2	H3	H4	H5	H6
C1		1.4581	1.0849	2.1214	2.1382	2.1382
C2	1.4581		2.3558	1.0992	1.1050	1.1050
H3	1.0849	2.3558		3.1787	2.8059	2.8059
H4	2.1214	1.0992	3.1787		1.7679	1.7679
H5	2.1382	1.1050	2.8059	1.7679		1.7787
H6	2.1382	1.1050	2.8059	1.7679	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.185	C1	C2	H5	111.533
C1	C2	H6	111.533	C2	C1	H3	133.387
H4	C2	H5	107.280	H4	C2	H6	107.280
H5	C2	H6	107.810

All results from a given calculation for CH₃CH (methylmethylene)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.399
2	C	-0.160
3	H	0.168
4	H	0.130
5	H	0.130
6	H	0.130

	x	y	z	Total
	-0.539	-0.762	0.000	0.934
CHELPG
AIM
ESP

	x	y	z
x	3.672	-0.061	0.000
y	-0.061	4.912	0.000
z	0.000	0.000	3.770

<r²>	24.748
(<r²>)^1/2	4.975

All results from a given calculation for CH3CH (methylmethylene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH (methylmethylene)