CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A^'

Energy calculated at B2PLYP=FULL/STO-3G

	hartrees
Energy at 0K	-232.585283
Energy at 298.15K	-232.597153
HF Energy	-232.470813
Nuclear repulsion energy	240.304868

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3584	3584	0.56
2	A'	3531	3531	3.90
3	A'	3527	3527	0.50
4	A'	3525	3525	5.15
5	A'	3432	3432	9.18
6	A'	3412	3412	3.06
7	A'	3352	3352	2.13
8	A'	3346	3346	1.40
9	A'	1858	1858	1.11
10	A'	1721	1721	1.28
11	A'	1718	1718	4.35
12	A'	1706	1706	3.16
13	A'	1609	1609	1.90
14	A'	1605	1605	0.26
15	A'	1585	1585	0.19
16	A'	1483	1483	9.43
17	A'	1429	1429	5.69
18	A'	1309	1309	3.60
19	A'	1211	1211	15.26
20	A'	1106	1106	2.07
21	A'	1056	1056	0.18
22	A'	978	978	0.80
23	A'	781	781	0.90
24	A'	547	547	1.09
25	A'	448	448	0.38
26	A'	340	340	0.17
27	A'	277	277	0.17
28	A'	240	240	0.03
29	A"	3530	3530	0.56
30	A"	3524	3524	0.69
31	A"	3505	3505	1.30
32	A"	3352	3352	2.92
33	A"	1717	1717	0.01
34	A"	1710	1710	0.08
35	A"	1700	1700	3.76
36	A"	1590	1590	0.00
37	A"	1498	1498	4.55
38	A"	1245	1245	1.72
39	A"	1171	1171	1.85
40	A"	1068	1068	0.24
41	A"	1032	1032	1.34
42	A"	985	985	18.41
43	A"	810	810	0.08
44	A"	570	570	2.83
45	A"	256	256	0.09
46	A"	211	211	0.15
47	A"	139	139	0.06
48	A"	32	32	0.04

Unscaled Zero Point Vibrational Energy (zpe) 40177.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 40177.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/STO-3G

A	B	C
0.14346	0.08063	0.07984

See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.956	-1.843	0.000
C2	-0.066	-0.836	0.000
C3	-0.537	0.642	0.000
C4	1.448	-1.111	0.000
C5	-0.066	1.400	1.284
C6	-0.066	1.400	-1.284
H7	-0.642	-2.892	0.000
H8	-2.035	-1.658	0.000
H9	-1.642	0.633	0.000
H10	1.642	-2.193	0.000
H11	1.929	-0.673	-0.889
H12	1.929	-0.673	0.889
H13	-0.488	2.416	1.298
H14	-0.400	0.872	2.190
H15	1.029	1.483	1.313
H16	-0.488	2.416	-1.298
H17	-0.400	0.872	-2.190
H18	1.029	1.483	-1.313

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3430	2.5202	2.5129	3.5993	3.5993	1.0951	1.0950	2.5686	2.6212	3.2373	3.2373	4.4764	3.5324	4.0900	4.4764	3.5324	4.0900
C2	1.3430		1.5518	1.5390	2.5788	2.5788	2.1342	2.1332	2.1541	2.1811	2.1903	2.1903	3.5271	2.7979	2.8820	3.5271	2.7979	2.8820
C3	2.5202	1.5518		2.6481	1.5634	1.5634	3.5357	2.7453	1.1052	3.5754	2.9322	2.9322	2.1984	2.2064	2.2099	2.1984	2.2064	2.2099
C4	2.5129	1.5390	2.6481		3.2009	3.2009	2.7455	3.5259	3.5477	1.0991	1.1014	1.1014	4.2275	3.4849	2.9374	4.2275	3.4849	2.9374
C5	3.5993	2.5788	1.5634	3.2009		2.5686	4.5163	3.8568	2.1725	4.1801	3.6053	2.9038	1.1001	1.0999	1.0993	2.8073	3.5300	2.8202
C6	3.5993	2.5788	1.5634	3.2009	2.5686		4.5163	3.8568	2.1725	4.1801	2.9038	3.6053	2.8073	3.5300	2.8202	1.1001	1.0999	1.0993
H7	1.0951	2.1342	3.5357	2.7455	4.5163	4.5163		1.8614	3.6635	2.3879	3.5100	3.5100	5.4660	4.3616	4.8638	5.4660	4.3616	4.8638
H8	1.0950	2.1332	2.7453	3.5259	3.8568	3.8568	1.8614		2.3240	3.7157	4.1801	4.1801	4.5466	3.7246	4.5806	4.5466	3.7246	4.5806
H9	2.5686	2.1541	1.1052	3.5477	2.1725	2.1725	3.6635	2.3240		4.3317	3.9041	3.9041	2.4890	2.5291	3.0956	2.4890	2.5291	3.0956
H10	2.6212	2.1811	3.5754	1.0991	4.1801	4.1801	2.3879	3.7157	4.3317		1.7840	1.7840	5.2403	4.2849	3.9512	5.2403	4.2849	3.9512
H11	3.2373	2.1903	2.9322	1.1014	3.6053	2.9038	3.5100	4.1801	3.9041	1.7840		1.7777	4.4906	4.1581	3.2102	3.9432	3.0827	2.3743
H12	3.2373	2.1903	2.9322	1.1014	2.9038	3.6053	3.5100	4.1801	3.9041	1.7840	1.7777		3.9432	3.0827	2.3743	4.4906	4.1581	3.2102
H13	4.4764	3.5271	2.1984	4.2275	1.1001	2.8073	5.4660	4.5466	2.4890	5.2403	4.4906	3.9432		1.7845	1.7814	2.5970	3.8157	3.1612
H14	3.5324	2.7979	2.2064	3.4849	1.0999	3.5300	4.3616	3.7246	2.5291	4.2849	4.1581	3.0827	1.7845		1.7848	3.8157	4.3802	3.8325
H15	4.0900	2.8820	2.2099	2.9374	1.0993	2.8202	4.8638	4.5806	3.0956	3.9512	3.2102	2.3743	1.7814	1.7848		3.1612	3.8325	2.6260
H16	4.4764	3.5271	2.1984	4.2275	2.8073	1.1001	5.4660	4.5466	2.4890	5.2403	3.9432	4.4906	2.5970	3.8157	3.1612		1.7845	1.7814
H17	3.5324	2.7979	2.2064	3.4849	3.5300	1.0999	4.3616	3.7246	2.5291	4.2849	3.0827	4.1581	3.8157	4.3802	3.8325	1.7845		1.7848
H18	4.0900	2.8820	2.2099	2.9374	2.8202	1.0993	4.8638	4.5806	3.0956	3.9512	2.3743	3.2102	3.1612	3.8325	2.6260	1.7814	1.7848

picture of 2,3-dimethylbut-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.885	C1	C2	C4	121.211
C2	C1	H7	121.840	C2	C1	H8	121.756
C2	C3	C5	111.750	C2	C3	C6	111.750
C2	C3	H9	107.132	C2	C4	H10	110.420
C2	C4	H11	111.014	C2	C4	H12	111.014
C3	C2	C4	117.904	C3	C5	H13	110.033
C3	C5	H14	110.672	C3	C5	H15	110.981
C3	C6	H16	110.033	C3	C6	H17	110.672
C3	C6	H18	110.981	C5	C3	C6	110.467
C5	C3	H9	107.761	C6	C3	H9	107.761
H7	C1	H8	116.404	H10	C4	H11	108.333
H10	C4	H12	108.333	H11	C4	H12	107.616
H13	C5	H14	108.409	H13	C5	H15	108.175
H14	C5	H15	108.489	H16	C6	H17	108.409
H16	C6	H18	108.175	H17	C6	H18	108.489

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)

using model chemistry: B2PLYP=FULL/STO-3G

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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All results from a given calculation for C6H12 (2,3-dimethylbut-1-ene)

using model chemistry: B2PLYP=FULL/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)