CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.597643
Energy at 298.15K	-235.609961
HF Energy	-235.298370
Nuclear repulsion energy	243.047993

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3122	19.06
2	A'	3155	3034	11.44
3	A'	3140	3020	25.68
4	A'	3131	3012	27.88
5	A'	3124	3005	77.23
6	A'	3052	2936	6.02
7	A'	3050	2934	38.63
8	A'	3045	2928	14.59
9	A'	1700	1635	21.14
10	A'	1502	1445	9.86
11	A'	1497	1440	3.53
12	A'	1484	1427	13.11
13	A'	1448	1393	0.25
14	A'	1408	1354	2.99
15	A'	1401	1347	7.77
16	A'	1338	1286	3.67
17	A'	1311	1261	0.05
18	A'	1187	1141	1.84
19	A'	1108	1065	7.83
20	A'	1005	967	1.22
21	A'	971	934	0.82
22	A'	909	874	1.25
23	A'	738	709	0.97
24	A'	522	502	0.81
25	A'	444	427	1.00
26	A'	334	321	0.17
27	A'	280	270	0.49
28	A'	256	246	0.07
29	A"	3130	3010	16.52
30	A"	3120	3001	1.53
31	A"	3106	2988	22.08
32	A"	3045	2929	26.60
33	A"	1488	1431	0.08
34	A"	1478	1422	1.69
35	A"	1467	1411	7.44
36	A"	1385	1333	6.16
37	A"	1337	1286	2.15
38	A"	1130	1086	3.36
39	A"	1053	1013	0.01
40	A"	966	929	0.10
41	A"	925	890	18.65
42	A"	919	884	23.12
43	A"	738	710	0.92
44	A"	554	533	8.91
45	A"	258	248	0.14
46	A"	209	201	0.51
47	A"	172	166	0.10
48	A"	47	45	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36154.4 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 34773.3 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 B2PLYP=FULL/aug-cc-pVDZ

A	B	C
0.14697	0.08290	0.08200

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.957	-1.823	0.000
C2	-0.063	-0.818	0.000
C3	-0.520	0.631	0.000
C4	1.422	-1.092	0.000
C5	-0.063	1.378	1.265
C6	-0.063	1.378	-1.265
H7	-0.642	-2.867	0.000
H8	-2.030	-1.628	0.000
H9	-1.621	0.617	0.000
H10	1.620	-2.170	0.000
H11	1.910	-0.656	-0.884
H12	1.910	-0.656	0.884
H13	-0.491	2.390	1.287
H14	-0.383	0.851	2.174
H15	1.031	1.480	1.295
H16	-0.491	2.390	-1.287
H17	-0.383	0.851	-2.174
H18	1.031	1.480	-1.295

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	2.4929	2.4887	3.5559	3.5559	1.0905	1.0906	2.5288	2.6000	3.2189	3.2189	4.4295	3.4935	4.0670	4.4295	3.4935	4.0670
C2	1.3452		1.5195	1.5101	2.5338	2.5338	2.1294	2.1273	2.1180	2.1591	2.1680	2.1680	3.4823	2.7591	2.8557	3.4823	2.7591	2.8557
C3	2.4929	1.5195		2.5964	1.5384	1.5384	3.5004	2.7173	1.1009	3.5256	2.8888	2.8888	2.1790	2.1892	2.1917	2.1790	2.1892	2.1917
C4	2.4887	1.5101	2.5964		3.1470	3.1470	2.7222	3.4933	3.4900	1.0967	1.0996	1.0996	4.1754	3.4292	2.9063	4.1754	3.4292	2.9063
C5	3.5559	2.5338	1.5384	3.1470		2.5302	4.4668	3.8084	2.1463	4.1257	3.5564	2.8591	1.0989	1.0981	1.0988	2.7782	3.4938	2.7859
C6	3.5559	2.5338	1.5384	3.1470	2.5302		4.4668	3.8084	2.1463	4.1257	2.8591	3.5564	2.7782	3.4938	2.7859	1.0989	1.0981	1.0988
H7	1.0905	2.1294	3.5004	2.7222	4.4668	4.4668		1.8606	3.6190	2.3664	3.4900	3.4900	5.4140	4.3146	4.8347	5.4140	4.3146	4.8347
H8	1.0906	2.1273	2.7173	3.4933	3.8084	3.8084	1.8606		2.2820	3.6898	4.1531	4.1531	4.4908	3.6853	4.5505	4.4908	3.6853	4.5505
H9	2.5288	2.1180	1.1009	3.4900	2.1463	2.1463	3.6190	2.2820		4.2747	3.8562	3.8562	2.4649	2.5123	3.0748	2.4649	2.5123	3.0748
H10	2.6000	2.1591	3.5256	1.0967	4.1257	4.1257	2.3664	3.6898	4.2747		1.7771	1.7771	5.1869	4.2270	3.9183	5.1869	4.2270	3.9183
H11	3.2189	2.1680	2.8888	1.0996	3.5564	2.8591	3.4900	4.1531	3.8562	1.7771		1.7680	4.4444	4.1088	3.1760	3.8991	3.0324	2.3469
H12	3.2189	2.1680	2.8888	1.0996	2.8591	3.5564	3.4900	4.1531	3.8562	1.7771	1.7680		3.8991	3.0324	2.3469	4.4444	4.1088	3.1760
H13	4.4295	3.4823	2.1790	4.1754	1.0989	2.7782	5.4140	4.4908	2.4649	5.1869	4.4444	3.8991		1.7794	1.7723	2.5732	3.7886	3.1315
H14	3.4935	2.7591	2.1892	3.4292	1.0981	3.4938	4.3146	3.6853	2.5123	4.2270	4.1088	3.0324	1.7794		1.7800	3.7886	4.3476	3.7986
H15	4.0670	2.8557	2.1917	2.9063	1.0988	2.7859	4.8347	4.5505	3.0748	3.9183	3.1760	2.3469	1.7723	1.7800		3.1315	3.7986	2.5902
H16	4.4295	3.4823	2.1790	4.1754	2.7782	1.0989	5.4140	4.4908	2.4649	5.1869	3.8991	4.4444	2.5732	3.7886	3.1315		1.7794	1.7723
H17	3.4935	2.7591	2.1892	3.4292	3.4938	1.0981	4.3146	3.6853	2.5123	4.2270	3.0324	4.1088	3.7886	4.3476	3.7986	1.7794		1.7800
H18	4.0670	2.8557	2.1917	2.9063	2.7859	1.0988	4.8347	4.5505	3.0748	3.9183	2.3469	3.1760	3.1315	3.7986	2.5902	1.7723	1.7800

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	120.845	C1	C2	C4	121.188
C2	C1	H7	121.563	C2	C1	H8	121.342
C2	C3	C5	111.913	C2	C3	C6	111.913
C2	C3	H9	106.768	C2	C4	H10	110.847
C2	C4	H11	111.379	C2	C4	H12	111.379
C3	C2	C4	117.967	C3	C5	H13	110.315
C3	C5	H14	111.163	C3	C5	H15	111.327
C3	C6	H16	110.315	C3	C6	H17	111.163
C3	C6	H18	111.327	C5	C3	C6	110.642
C5	C3	H9	107.672	C6	C3	H9	107.672
H7	C1	H8	117.095	H10	C4	H11	108.026
H10	C4	H12	108.026	H11	C4	H12	107.009
H13	C5	H14	108.173	H13	C5	H15	107.497
H14	C5	H15	108.230	H16	C6	H17	108.173
H16	C6	H18	107.497	H17	C6	H18	108.230

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/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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