CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-234.867535
Energy at 298.15K	-234.880080
HF Energy	-234.176718
Nuclear repulsion energy	244.490436

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 CISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3352	3103	20.83
2	A'	3273	3030	10.44
3	A'	3251	3010	25.97
4	A'	3242	3002	34.72
5	A'	3236	2996	75.66
6	A'	3167	2932	17.20
7	A'	3160	2925	9.25
8	A'	3160	2925	25.36
9	A'	1831	1695	12.01
10	A'	1610	1491	5.28
11	A'	1606	1487	8.49
12	A'	1595	1477	9.48
13	A'	1549	1434	2.16
14	A'	1522	1409	3.60
15	A'	1513	1401	5.96
16	A'	1434	1327	4.18
17	A'	1395	1291	0.41
18	A'	1267	1173	2.43
19	A'	1179	1092	9.90
20	A'	1070	990	1.14
21	A'	1029	953	0.28
22	A'	956	885	1.10
23	A'	771	714	0.84
24	A'	547	507	1.04
25	A'	466	432	0.88
26	A'	348	322	0.17
27	A'	294	273	0.31
28	A'	273	252	0.16
29	A"	3240	3000	11.80
30	A"	3233	2993	12.34
31	A"	3223	2984	23.37
32	A"	3158	2924	23.98
33	A"	1599	1481	0.25
34	A"	1588	1470	1.06
35	A"	1578	1461	8.31
36	A"	1501	1389	5.71
37	A"	1435	1328	1.30
38	A"	1202	1113	2.23
39	A"	1133	1049	0.47
40	A"	1024	948	0.04
41	A"	990	916	41.12
42	A"	981	908	4.86
43	A"	783	725	0.58
44	A"	582	539	6.79
45	A"	281	260	0.03
46	A"	223	207	0.32
47	A"	173	160	0.13
48	A"	29	27	0.10

Unscaled Zero Point Vibrational Energy (zpe) 38025.5 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 35204.0 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 CISD/6-31G*

A	B	C
0.14867	0.08370	0.08283

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

Geometric Data calculated at CISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.949	-1.806	0.000
C2	-0.064	-0.816	0.000
C3	-0.516	0.629	0.000
C4	1.416	-1.094	0.000
C5	-0.064	1.372	1.259
C6	-0.064	1.372	-1.259
H7	-0.645	-2.844	0.000
H8	-2.013	-1.619	0.000
H9	-1.608	0.619	0.000
H10	1.609	-2.165	0.000
H11	1.903	-0.667	-0.876
H12	1.903	-0.667	0.876
H13	-0.495	2.372	1.285
H14	-0.377	0.845	2.158
H15	1.019	1.483	1.290
H16	-0.495	2.372	-1.285
H17	-0.377	0.845	-2.158
H18	1.019	1.483	-1.290

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3279	2.4739	2.4697	3.5316	3.5316	1.0806	1.0806	2.5130	2.5821	3.1931	3.1931	4.3953	3.4662	4.0441	4.3953	3.4662	4.0441
C2	1.3279		1.5149	1.5060	2.5248	2.5248	2.1090	2.1076	2.1076	2.1482	2.1580	2.1580	3.4648	2.7416	2.8500	3.4648	2.7416	2.8500
C3	2.4739	1.5149		2.5898	1.5301	1.5301	3.4754	2.7005	1.0912	3.5103	2.8810	2.8810	2.1654	2.1735	2.1796	2.1654	2.1735	2.1796
C4	2.4697	1.5060	2.5898		3.1401	3.1401	2.7035	3.4689	3.4754	1.0873	1.0897	1.0897	4.1623	3.4112	2.9092	4.1623	3.4112	2.9092
C5	3.5316	2.5248	1.5301	3.1401		2.5174	4.4381	3.7853	2.1297	4.1099	3.5474	2.8586	1.0895	1.0889	1.0892	2.7668	3.4717	2.7716
C6	3.5316	2.5248	1.5301	3.1401	2.5174		4.4381	3.7853	2.1297	4.1099	2.8586	3.5474	2.7668	3.4717	2.7716	1.0895	1.0889	1.0892
H7	1.0806	2.1090	3.4754	2.7035	4.4381	4.4381		1.8360	3.5935	2.3537	3.4636	3.4636	5.3740	4.2820	4.8115	5.3740	4.2820	4.8115
H8	1.0806	2.1076	2.7005	3.4689	3.7853	3.7853	1.8360		2.2736	3.6622	4.1235	4.1235	4.4589	3.6610	4.5250	4.4589	3.6610	4.5250
H9	2.5130	2.1076	1.0912	3.4754	2.1297	2.1297	3.5935	2.2736		4.2532	3.8395	3.8395	2.4420	2.4947	3.0515	2.4420	2.4947	3.0515
H10	2.5821	2.1482	3.5103	1.0873	4.1099	4.1099	2.3537	3.6622	4.2532		1.7600	1.7600	5.1635	4.2022	3.9133	5.1635	4.2022	3.9133
H11	3.1931	2.1580	2.8810	1.0897	3.5474	2.8586	3.4636	4.1235	3.8395	1.7600		1.7529	4.4338	4.0857	3.1772	3.8929	3.0209	2.3604
H12	3.1931	2.1580	2.8810	1.0897	2.8586	3.5474	3.4636	4.1235	3.8395	1.7600	1.7529		3.8929	3.0209	2.3604	4.4338	4.0857	3.1772
H13	4.3953	3.4648	2.1654	4.1623	1.0895	2.7668	5.3740	4.4589	2.4420	5.1635	4.4338	3.8929		1.7637	1.7568	2.5693	3.7685	3.1170
H14	3.4662	2.7416	2.1735	3.4112	1.0889	3.4717	4.2820	3.6610	2.4947	4.2022	4.0857	3.0209	1.7637		1.7637	3.7685	4.3167	3.7747
H15	4.0441	2.8500	2.1796	2.9092	1.0892	2.7716	4.8115	4.5250	3.0515	3.9133	3.1772	2.3604	1.7568	1.7637		3.1170	3.7747	2.5801
H16	4.3953	3.4648	2.1654	4.1623	2.7668	1.0895	5.3740	4.4589	2.4420	5.1635	3.8929	4.4338	2.5693	3.7685	3.1170		1.7637	1.7568
H17	3.4662	2.7416	2.1735	3.4112	3.4717	1.0889	4.2820	3.6610	2.4947	4.2022	3.0209	4.0857	3.7685	4.3167	3.7747	1.7637		1.7637
H18	4.0441	2.8500	2.1796	2.9092	2.7716	1.0892	4.8115	4.5250	3.0515	3.9133	2.3604	3.1772	3.1170	3.7747	2.5801	1.7568	1.7637

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	120.835	C1	C2	C4	121.138
C2	C1	H7	121.909	C2	C1	H8	121.772
C2	C3	C5	112.026	C2	C3	C6	112.026
C2	C3	H9	106.815	C2	C4	H10	110.829
C2	C4	H11	111.475	C2	C4	H12	111.475
C3	C2	C4	118.027	C3	C5	H13	110.374
C3	C5	H14	111.060	C3	C5	H15	111.529
C3	C6	H16	110.374	C3	C6	H17	111.060
C3	C6	H18	111.529	C5	C3	C6	110.699
C5	C3	H9	107.493	C6	C3	H9	107.493
H7	C1	H8	116.318	H10	C4	H11	107.895
H10	C4	H12	107.895	H11	C4	H12	107.089
H13	C5	H14	108.116	H13	C5	H15	107.476
H14	C5	H15	108.142	H16	C6	H17	108.116
H16	C6	H18	107.476	H17	C6	H18	108.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/6-31G*

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: CISD/6-31G*

States and conformations

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