CCCBDB calculation results Page

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

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-235.030665
Energy at 298.15K	-235.042988
HF Energy	-234.175288
Nuclear repulsion energy	243.204643

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3067	21.04
2	A'	3170	2993	11.64
3	A'	3152	2976	27.36
4	A'	3145	2970	26.98
5	A'	3140	2965	71.80
6	A'	3069	2899	21.65
7	A'	3064	2893	9.40
8	A'	3054	2884	19.09
9	A'	1752	1655	7.82
10	A'	1561	1474	5.08
11	A'	1558	1471	8.93
12	A'	1547	1461	8.51
13	A'	1497	1414	2.33
14	A'	1471	1389	3.89
15	A'	1462	1381	6.04
16	A'	1386	1309	3.04
17	A'	1351	1276	0.39
18	A'	1229	1160	2.06
19	A'	1141	1077	9.63
20	A'	1035	977	1.26
21	A'	998	943	0.27
22	A'	929	878	1.20
23	A'	750	708	0.86
24	A'	532	503	1.04
25	A'	451	426	0.78
26	A'	338	319	0.17
27	A'	287	271	0.25
28	A'	265	250	0.17
29	A"	3144	2968	11.40
30	A"	3136	2962	10.21
31	A"	3126	2952	23.00
32	A"	3063	2892	22.41
33	A"	1551	1465	0.20
34	A"	1540	1454	1.04
35	A"	1531	1445	7.96
36	A"	1450	1369	5.76
37	A"	1390	1313	1.37
38	A"	1166	1101	2.15
39	A"	1094	1033	0.18
40	A"	995	939	0.14
41	A"	952	899	1.03
42	A"	916	865	40.06
43	A"	748	706	0.48
44	A"	556	525	6.05
45	A"	274	259	0.03
46	A"	215	203	0.30
47	A"	165	156	0.15
48	A"	19	18	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36806.5 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 34756.4 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/6-31G*

A	B	C
0.14717	0.08298	0.08202

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

Geometric Data calculated at CCSD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.957	-1.818	0.000
C2	-0.063	-0.818	0.000
C3	-0.518	0.633	0.000
C4	1.423	-1.096	0.000
C5	-0.063	1.378	1.264
C6	-0.063	1.378	-1.264
H7	-0.650	-2.863	0.000
H8	-2.029	-1.628	0.000
H9	-1.619	0.622	0.000
H10	1.616	-2.174	0.000
H11	1.913	-0.665	-0.883
H12	1.913	-0.665	0.883
H13	-0.494	2.387	1.289
H14	-0.381	0.847	2.169
H15	1.029	1.484	1.293
H16	-0.494	2.387	-1.289
H17	-0.381	0.847	-2.169
H18	1.029	1.484	-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		1.3411	2.4899	2.4866	3.5509	3.5509	1.0890	1.0890	2.5282	2.5968	3.2157	3.2157	4.4225	3.4839	4.0639	4.4225	3.4839	4.0639
C2	1.3411		1.5205	1.5118	2.5334	2.5334	2.1280	2.1262	2.1195	2.1584	2.1695	2.1695	3.4812	2.7526	2.8569	3.4812	2.7526	2.8569
C3	2.4899	1.5205		2.5993	1.5358	1.5358	3.4986	2.7195	1.1003	3.5263	2.8937	2.8937	2.1769	2.1841	2.1885	2.1769	2.1841	2.1885
C4	2.4866	1.5118	2.5993		3.1502	3.1502	2.7244	3.4925	3.4929	1.0956	1.0978	1.0978	4.1793	3.4251	2.9123	4.1793	3.4251	2.9123
C5	3.5509	2.5334	1.5358	3.1502		2.5270	4.4641	3.8076	2.1418	4.1271	3.5616	2.8674	1.0977	1.0970	1.0974	2.7783	3.4881	2.7823
C6	3.5509	2.5334	1.5358	3.1502	2.5270		4.4641	3.8076	2.1418	4.1271	2.8674	3.5616	2.7783	3.4881	2.7823	1.0977	1.0970	1.0974
H7	1.0890	2.1280	3.4986	2.7244	4.4641	4.4641		1.8506	3.6171	2.3686	3.4901	3.4901	5.4085	4.3059	4.8360	5.4085	4.3059	4.8360
H8	1.0890	2.1262	2.7195	3.4925	3.8076	3.8076	1.8506		2.2874	3.6852	4.1524	4.1524	4.4879	3.6807	4.5504	4.4879	3.6807	4.5504
H9	2.5282	2.1195	1.1003	3.4929	2.1418	2.1418	3.6171	2.2874		4.2755	3.8607	3.8607	2.4579	2.5077	3.0697	2.4579	2.5077	3.0697
H10	2.5968	2.1584	3.5263	1.0956	4.1271	4.1271	2.3686	3.6852	4.2755		1.7736	1.7736	5.1884	4.2210	3.9240	5.1884	4.2210	3.9240
H11	3.2157	2.1695	2.8937	1.0978	3.5616	2.8674	3.4901	4.1524	3.8607	1.7736		1.7662	4.4526	4.1062	3.1836	3.9080	3.0329	2.3593
H12	3.2157	2.1695	2.8937	1.0978	2.8674	3.5616	3.4901	4.1524	3.8607	1.7736	1.7662		3.9080	3.0329	2.3593	4.4526	4.1062	3.1836
H13	4.4225	3.4812	2.1769	4.1793	1.0977	2.7783	5.4085	4.4879	2.4579	5.1884	4.4526	3.9080		1.7780	1.7707	2.5777	3.7874	3.1310
H14	3.4839	2.7526	2.1841	3.4251	1.0970	3.4881	4.3059	3.6807	2.5077	4.2210	4.1062	3.0329	1.7780		1.7774	3.7874	4.3385	3.7924
H15	4.0639	2.8569	2.1885	2.9123	1.0974	2.7823	4.8360	4.5504	3.0697	3.9240	3.1836	2.3593	1.7707	1.7774		3.1310	3.7924	2.5869
H16	4.4225	3.4812	2.1769	4.1793	2.7783	1.0977	5.4085	4.4879	2.4579	5.1884	3.9080	4.4526	2.5777	3.7874	3.1310		1.7780	1.7707
H17	3.4839	2.7526	2.1841	3.4251	3.4881	1.0970	4.3059	3.6807	2.5077	4.2210	3.0329	4.1062	3.7874	4.3385	3.7924	1.7780		1.7774
H18	4.0639	2.8569	2.1885	2.9123	2.7823	1.0974	4.8360	4.5504	3.0697	3.9240	2.3593	3.1836	3.1310	3.7924	2.5869	1.7707	1.7774

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	120.815	C1	C2	C4	121.177
C2	C1	H7	121.906	C2	C1	H8	121.739
C2	C3	C5	111.971	C2	C3	C6	111.971
C2	C3	H9	106.842	C2	C4	H10	110.733
C2	C4	H11	111.491	C2	C4	H12	111.491
C3	C2	C4	118.008	C3	C5	H13	110.403
C3	C5	H14	111.012	C3	C5	H15	111.346
C3	C6	H16	110.403	C3	C6	H17	111.012
C3	C6	H18	111.346	C5	C3	C6	110.718
C5	C3	H9	107.528	C6	C3	H9	107.528
H7	C1	H8	116.355	H10	C4	H11	107.918
H10	C4	H12	107.918	H11	C4	H12	107.108
H13	C5	H14	108.217	H13	C5	H15	107.542
H14	C5	H15	108.189	H16	C6	H17	108.217
H16	C6	H18	107.542	H17	C6	H18	108.189

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/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/6-31G*

States and conformations

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