CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-235.210808
Energy at 298.15K	-235.223092
HF Energy	-234.235064
Nuclear repulsion energy	243.104557

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 QCISD/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3087	20.82
2	A'	3151	3007	11.62
3	A'	3136	2992	26.89
4	A'	3126	2982	35.36
5	A'	3120	2977	79.47
6	A'	3055	2914	1.97
7	A'	3051	2911	37.47
8	A'	3045	2906	13.31
9	A'	1724	1645	11.16
10	A'	1533	1462	2.67
11	A'	1529	1458	9.73
12	A'	1517	1447	9.54
13	A'	1471	1403	2.15
14	A'	1444	1378	3.15
15	A'	1436	1370	5.11
16	A'	1365	1303	3.16
17	A'	1330	1269	0.45
18	A'	1213	1158	1.58
19	A'	1126	1074	6.32
20	A'	1018	972	0.97
21	A'	986	941	0.36
22	A'	919	877	1.01
23	A'	743	709	0.69
24	A'	524	500	0.69
25	A'	441	421	1.02
26	A'	332	317	0.14
27	A'	282	269	0.27
28	A'	263	251	0.11
29	A"	3124	2980	11.75
30	A"	3117	2974	12.86
31	A"	3108	2965	21.75
32	A"	3043	2903	25.45
33	A"	1522	1452	0.21
34	A"	1509	1439	1.91
35	A"	1502	1433	6.61
36	A"	1425	1359	5.33
37	A"	1368	1305	1.55
38	A"	1153	1100	3.16
39	A"	1078	1028	0.06
40	A"	984	939	0.05
41	A"	942	899	0.43
42	A"	900	859	37.46
43	A"	743	709	0.73
44	A"	552	527	7.54
45	A"	266	254	0.08
46	A"	207	198	0.38
47	A"	164	156	0.13
48	A"	15	14	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36416.6 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 34745.0 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 QCISD/6-311G**

A	B	C
0.14691	0.08294	0.08198

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

Geometric Data calculated at QCISD/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	-1.823	0.000
C2	-0.064	-0.819	0.000
C3	-0.523	0.632	0.000
C4	1.426	-1.091	0.000
C5	-0.064	1.378	1.265
C6	-0.064	1.378	-1.265
H7	-0.641	-2.864	0.000
H8	-2.026	-1.628	0.000
H9	-1.622	0.620	0.000
H10	1.622	-2.168	0.000
H11	1.909	-0.656	-0.884
H12	1.909	-0.656	0.884
H13	-0.498	2.385	1.292
H14	-0.375	0.843	2.170
H15	1.028	1.485	1.288
H16	-0.498	2.385	-1.292
H17	-0.375	0.843	-2.170
H18	1.028	1.485	-1.288

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3423	2.4925	2.4911	3.5548	3.5548	1.0880	1.0879	2.5316	2.6007	3.2167	3.2167	4.4252	3.4859	4.0662	4.4252	3.4859	4.0662
C2	1.3423		1.5219	1.5145	2.5349	2.5349	2.1253	2.1221	2.1204	2.1595	2.1681	2.1681	3.4819	2.7511	2.8567	3.4819	2.7511	2.8567
C3	2.4925	1.5219		2.6013	1.5384	1.5384	3.4984	2.7143	1.0988	3.5274	2.8905	2.8905	2.1778	2.1853	2.1887	2.1778	2.1853	2.1887
C4	2.4911	1.5145	2.6013		3.1486	3.1486	2.7236	3.4932	3.4949	1.0948	1.0971	1.0971	4.1777	3.4197	2.9079	4.1777	3.4197	2.9079
C5	3.5548	2.5349	1.5384	3.1486		2.5300	4.4641	3.8058	2.1451	4.1250	3.5560	2.8590	1.0971	1.0964	1.0969	2.7826	3.4904	2.7784
C6	3.5548	2.5349	1.5384	3.1486	2.5300		4.4641	3.8058	2.1451	4.1250	2.8590	3.5560	2.7826	3.4904	2.7784	1.0971	1.0964	1.0969
H7	1.0880	2.1253	3.4984	2.7236	4.4641	4.4641		1.8559	3.6193	2.3684	3.4875	3.4875	5.4079	4.3040	4.8337	5.4079	4.3040	4.8337
H8	1.0879	2.1221	2.7143	3.4932	3.8058	3.8058	1.8559		2.2839	3.6878	4.1484	4.1484	4.4844	3.6797	4.5471	4.4844	3.6797	4.5471
H9	2.5316	2.1204	1.0988	3.4949	2.1451	2.1451	3.6193	2.2839		4.2772	3.8568	3.8568	2.4595	2.5125	3.0702	2.4595	2.5125	3.0702
H10	2.6007	2.1595	3.5274	1.0948	4.1250	4.1250	2.3684	3.6878	4.2772		1.7746	1.7746	5.1860	4.2150	3.9192	5.1860	4.2150	3.9192
H11	3.2167	2.1681	2.8905	1.0971	3.5560	2.8590	3.4875	4.1484	3.8568	1.7746		1.7673	4.4470	4.0978	3.1747	3.8998	3.0201	2.3509
H12	3.2167	2.1681	2.8905	1.0971	2.8590	3.5560	3.4875	4.1484	3.8568	1.7746	1.7673		3.8998	3.0201	2.3509	4.4470	4.0978	3.1747
H13	4.4252	3.4819	2.1778	4.1777	1.0971	2.7826	5.4079	4.4844	2.4595	5.1860	4.4470	3.8998		1.7785	1.7708	2.5845	3.7922	3.1293
H14	3.4859	2.7511	2.1853	3.4197	1.0964	3.4904	4.3040	3.6797	2.5125	4.2150	4.0978	3.0201	1.7785		1.7774	3.7922	4.3403	3.7866
H15	4.0662	2.8567	2.1887	2.9079	1.0969	2.7784	4.8337	4.5471	3.0702	3.9192	3.1747	2.3509	1.7708	1.7774		3.1293	3.7866	2.5757
H16	4.4252	3.4819	2.1778	4.1777	2.7826	1.0971	5.4079	4.4844	2.4595	5.1860	3.8998	4.4470	2.5845	3.7922	3.1293		1.7785	1.7708
H17	3.4859	2.7511	2.1853	3.4197	3.4904	1.0964	4.3040	3.6797	2.5125	4.2150	3.0201	4.0978	3.7922	4.3403	3.7866	1.7785		1.7774
H18	4.0662	2.8567	2.1887	2.9079	2.7784	1.0969	4.8337	4.5471	3.0702	3.9192	2.3509	3.1747	3.1293	3.7866	2.5757	1.7708	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	120.840	C1	C2	C4	121.263
C2	C1	H7	121.619	C2	C1	H8	121.314
C2	C3	C5	111.844	C2	C3	C6	111.844
C2	C3	H9	106.903	C2	C4	H10	110.686
C2	C4	H11	111.230	C2	C4	H12	111.230
C3	C2	C4	117.898	C3	C5	H13	110.324
C3	C5	H14	110.962	C3	C5	H15	111.199
C3	C6	H16	110.324	C3	C6	H17	110.962
C3	C6	H18	111.199	C5	C3	C6	110.626
C5	C3	H9	107.687	C6	C3	H9	107.687
H7	C1	H8	117.067	H10	C4	H11	108.120
H10	C4	H12	108.120	H11	C4	H12	107.307
H13	C5	H14	108.349	H13	C5	H15	107.625
H14	C5	H15	108.265	H16	C6	H17	108.349
H16	C6	H18	107.625	H17	C6	H18	108.265

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-311G**

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: QCISD/6-311G**

States and conformations

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