CCCBDB calculation results Page

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

Energy calculated at CCSD(T)=FULL/6-31G*

	hartrees
Energy at 0K	-235.087610
Energy at 298.15K	-235.099893
HF Energy	-234.174772
Nuclear repulsion energy	243.082065

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 CCSD(T)=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3227	3133
2	A'	3148	3056
3	A'	3134	3042
4	A'	3128	3036
5	A'	3122	3031
6	A'	3050	2961
7	A'	3044	2955
8	A'	3030	2941
9	A'	1722	1671
10	A'	1554	1508
11	A'	1551	1505
12	A'	1539	1494
13	A'	1486	1443
14	A'	1461	1419
15	A'	1452	1409
16	A'	1374	1334
17	A'	1340	1301
18	A'	1220	1184
19	A'	1133	1099
20	A'	1027	997
21	A'	991	962
22	A'	922	895
23	A'	744	722
24	A'	527	512
25	A'	446	433
26	A'	335	325
27	A'	286	278
28	A'	265	257
29	A"	3126	3034
30	A"	3119	3028
31	A"	3107	3016
32	A"	3044	2955
33	A"	1544	1499
34	A"	1532	1488
35	A"	1523	1478
36	A"	1439	1397
37	A"	1379	1338
38	A"	1156	1123
39	A"	1085	1053
40	A"	988	959
41	A"	946	918
42	A"	895	869
43	A"	738	717
44	A"	549	533
45	A"	275	267
46	A"	214	208
47	A"	162	158
48	A"	25	24

Unscaled Zero Point Vibrational Energy (zpe) 36551.3 cm^-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 35480.3 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 CCSD(T)=FULL/6-31G*

A	B	C
0.14700	0.08298	0.08198

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

Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.958	-1.821	0.000
C2	-0.063	-0.817	0.000
C3	-0.520	0.633	0.000
C4	1.424	-1.093	0.000
C5	-0.063	1.377	1.264
C6	-0.063	1.377	-1.264
H7	-0.649	-2.867	0.000
H8	-2.032	-1.631	0.000
H9	-1.622	0.621	0.000
H10	1.618	-2.172	0.000
H11	1.913	-0.660	-0.884
H12	1.913	-0.660	0.884
H13	-0.492	2.389	1.289
H14	-0.381	0.846	2.170
H15	1.031	1.480	1.293
H16	-0.492	2.389	-1.289
H17	-0.381	0.846	-2.170
H18	1.031	1.480	-1.293

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3452	2.4927	2.4902	3.5536	3.5536	1.0905	1.0904	2.5309	2.5997	3.2204	3.2204	4.4270	3.4861	4.0648	4.4270	3.4861	4.0648
C2	1.3452		1.5199	1.5118	2.5320	2.5320	2.1326	2.1306	2.1209	2.1594	2.1704	2.1704	3.4813	2.7522	2.8535	3.4813	2.7522	2.8535
C3	2.4927	1.5199		2.5989	1.5362	1.5362	3.5023	2.7225	1.1022	3.5269	2.8936	2.8936	2.1782	2.1849	2.1892	2.1782	2.1849	2.1892
C4	2.4902	1.5118	2.5989		3.1476	3.1476	2.7285	3.4968	3.4946	1.0969	1.0992	1.0992	4.1775	3.4241	2.9061	4.1775	3.4241	2.9061
C5	3.5536	2.5320	1.5362	3.1476		2.5270	4.4672	3.8112	2.1446	4.1258	3.5593	2.8637	1.0989	1.0982	1.0986	2.7788	3.4891	2.7821
C6	3.5536	2.5320	1.5362	3.1476	2.5270		4.4672	3.8112	2.1446	4.1258	2.8637	3.5593	2.7788	3.4891	2.7821	1.0989	1.0982	1.0986
H7	1.0905	2.1326	3.5023	2.7285	4.4672	4.4672		1.8541	3.6213	2.3715	3.4954	3.4954	5.4136	4.3088	4.8365	5.4136	4.3088	4.8365
H8	1.0904	2.1306	2.7225	3.4968	3.8112	3.8112	1.8541		2.2894	3.6895	4.1576	4.1576	4.4933	3.6835	4.5530	4.4933	3.6835	4.5530
H9	2.5309	2.1209	1.1022	3.4946	2.1446	2.1446	3.6213	2.2894		4.2779	3.8627	3.8627	2.4619	2.5097	3.0733	2.4619	2.5097	3.0733
H10	2.5997	2.1594	3.5269	1.0969	4.1258	4.1258	2.3715	3.6895	4.2779		1.7761	1.7761	5.1881	4.2208	3.9187	5.1881	4.2208	3.9187
H11	3.2204	2.1704	2.8936	1.0992	3.5593	2.8637	3.4954	4.1576	3.8627	1.7761		1.7680	4.4501	4.1061	3.1778	3.9047	3.0310	2.3511
H12	3.2204	2.1704	2.8936	1.0992	2.8637	3.5593	3.4954	4.1576	3.8627	1.7761	1.7680		3.9047	3.0310	2.3511	4.4501	4.1061	3.1778
H13	4.4270	3.4813	2.1782	4.1775	1.0989	2.7788	5.4136	4.4933	2.4619	5.1881	4.4501	3.9047		1.7803	1.7733	2.5777	3.7891	3.1319
H14	3.4861	2.7522	2.1849	3.4241	1.0982	3.4891	4.3088	3.6835	2.5097	4.2208	4.1061	3.0310	1.7803		1.7794	3.7891	4.3402	3.7930
H15	4.0648	2.8535	2.1892	2.9061	1.0986	2.7821	4.8365	4.5530	3.0733	3.9187	3.1778	2.3511	1.7733	1.7794		3.1319	3.7930	2.5853
H16	4.4270	3.4813	2.1782	4.1775	2.7788	1.0989	5.4136	4.4933	2.4619	5.1881	3.9047	4.4501	2.5777	3.7891	3.1319		1.7803	1.7733
H17	3.4861	2.7522	2.1849	3.4241	3.4891	1.0982	4.3088	3.6835	2.5097	4.2208	3.0310	4.1061	3.7891	4.3402	3.7930	1.7803		1.7794
H18	4.0648	2.8535	2.1892	2.9061	2.7821	1.0986	4.8365	4.5530	3.0733	3.9187	2.3511	3.1778	3.1319	3.7930	2.5853	1.7733	1.7794

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	120.799	C1	C2	C4	121.183
C2	C1	H7	121.867	C2	C1	H8	121.682
C2	C3	C5	111.890	C2	C3	C6	111.890
C2	C3	H9	106.889	C2	C4	H10	110.735
C2	C4	H11	111.478	C2	C4	H12	111.478
C3	C2	C4	118.018	C3	C5	H13	110.404
C3	C5	H14	110.977	C3	C5	H15	111.301
C3	C6	H16	110.404	C3	C6	H17	110.977
C3	C6	H18	111.301	C5	C3	C6	110.677
C5	C3	H9	107.617	C6	C3	H9	107.617
H7	C1	H8	116.451	H10	C4	H11	107.949
H10	C4	H12	107.949	H11	C4	H12	107.072
H13	C5	H14	108.243	H13	C5	H15	107.603
H14	C5	H15	108.186	H16	C6	H17	108.243
H16	C6	H18	107.603	H17	C6	H18	108.186

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCSD(T)=FULL/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: CCSD(T)=FULL/6-31G*

States and conformations

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