CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-235.395818
Energy at 298.15K	-235.408188
HF Energy	-234.260200
Nuclear repulsion energy	245.880379

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 MP2=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3103	13.07
2	A'	3192	3031	7.70
3	A'	3170	3010	18.03
4	A'	3163	3003	20.70
5	A'	3157	2997	53.92
6	A'	3087	2931	19.53
7	A'	3084	2928	13.17
8	A'	3081	2925	13.39
9	A'	1718	1631	11.73
10	A'	1535	1458	5.63
11	A'	1531	1453	9.73
12	A'	1516	1440	12.77
13	A'	1469	1395	0.96
14	A'	1421	1349	4.83
15	A'	1417	1345	8.51
16	A'	1353	1285	1.87
17	A'	1330	1263	0.10
18	A'	1201	1140	1.42
19	A'	1119	1062	8.56
20	A'	1013	962	1.48
21	A'	988	938	0.79
22	A'	925	879	1.55
23	A'	752	714	1.22
24	A'	523	497	0.96
25	A'	443	420	0.90
26	A'	331	314	0.16
27	A'	286	272	0.30
28	A'	263	250	0.19
29	A"	3162	3002	10.07
30	A"	3155	2995	3.25
31	A"	3146	2987	15.44
32	A"	3082	2926	21.25
33	A"	1523	1446	0.25
34	A"	1511	1434	1.67
35	A"	1500	1424	8.23
36	A"	1400	1329	7.65
37	A"	1356	1287	1.36
38	A"	1150	1092	2.35
39	A"	1072	1017	0.00
40	A"	981	931	0.17
41	A"	944	896	37.62
42	A"	934	886	1.62
43	A"	755	717	0.81
44	A"	558	530	8.17
45	A"	272	258	0.06
46	A"	209	199	0.41
47	A"	178	169	0.13
48	A"	26	25	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36624.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 34771.2 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 MP2=FULL/cc-pVTZ

A	B	C
0.15030	0.08504	0.08401

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.744	-1.058	0.000
C2	-0.473	-0.656	0.000
C3	-0.126	0.804	0.000
C4	0.651	-1.643	0.000
C5	0.651	1.195	1.250
C6	0.651	1.195	-1.250
H7	-2.001	-2.105	0.000
H8	-2.553	-0.346	0.000
H9	-1.065	1.353	0.000
H10	0.270	-2.659	0.000
H11	1.285	-1.520	-0.874
H12	1.285	-1.520	0.874
H13	0.813	2.269	1.275
H14	0.116	0.907	2.150
H15	1.626	0.716	1.266
H16	0.813	2.269	-1.275
H17	0.116	0.907	-2.150
H18	1.626	0.716	-1.266

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3329	2.4667	2.4650	3.5176	3.5176	1.0775	1.0779	2.5053	2.5721	3.1858	3.1858	4.3853	3.4560	4.0132	4.3853	3.4560	4.0132
C2	1.3329		1.5008	1.4953	2.5005	2.5005	2.1052	2.1030	2.0954	2.1354	2.1445	2.1445	3.4403	2.7230	2.8091	3.4403	2.7230	2.8091
C3	2.4667	1.5008		2.5669	1.5228	1.5228	3.4604	2.6855	1.0886	3.4847	2.8552	2.8552	2.1571	2.1660	2.1633	2.1571	2.1660	2.1633
C4	2.4650	1.4953	2.5669		3.1008	3.1008	2.6915	3.4563	3.4531	1.0847	1.0870	1.0870	4.1174	3.3784	2.8490	4.1174	3.3784	2.8490
C5	3.5176	2.5005	1.5228	3.1008		2.5001	4.4137	3.7684	2.1293	4.0688	3.5046	2.8125	1.0865	1.0859	1.0866	2.7485	3.4539	2.7405
C6	3.5176	2.5005	1.5228	3.1008	2.5001		4.4137	3.7684	2.1293	4.0688	2.8125	3.5046	2.7485	3.4539	2.7405	1.0865	1.0859	1.0866
H7	1.0775	2.1052	3.4604	2.6915	4.4137	4.4137		1.8434	3.5824	2.3372	3.4499	3.4499	5.3544	4.2632	4.7657	5.3544	4.2632	4.7657
H8	1.0779	2.1030	2.6855	3.4563	3.7684	3.7684	1.8434		2.2584	3.6490	4.1072	4.1072	4.4486	3.6489	4.4937	4.4486	3.6489	4.4937
H9	2.5053	2.0954	1.0886	3.4531	2.1293	2.1293	3.5824	2.2584		4.2283	3.8134	3.8134	2.4477	2.4933	3.0421	2.4477	2.4933	3.0421
H10	2.5721	2.1354	3.4847	1.0847	4.0688	4.0688	2.3372	3.6490	4.2283		1.7583	1.7583	5.1184	4.1668	3.8506	5.1184	4.1668	3.8506
H11	3.1858	2.1445	2.8552	1.0870	3.5046	2.8125	3.4499	4.1072	3.8134	1.7583		1.7488	4.3810	4.0503	3.1135	3.8386	2.9807	2.2948
H12	3.1858	2.1445	2.8552	1.0870	2.8125	3.5046	3.4499	4.1072	3.8134	1.7583	1.7488		3.8386	2.9807	2.2948	4.3810	4.0503	3.1135
H13	4.3853	3.4403	2.1571	4.1174	1.0865	2.7485	5.3544	4.4486	2.4477	5.1184	4.3810	3.8386		1.7622	1.7532	2.5496	3.7508	3.0868
H14	3.4560	2.7230	2.1660	3.3784	1.0859	3.4539	4.2632	3.6489	2.4933	4.1668	4.0503	2.9807	1.7622		1.7608	3.7508	4.3000	3.7399
H15	4.0132	2.8091	2.1633	2.8490	1.0866	2.7405	4.7657	4.4937	3.0421	3.8506	3.1135	2.2948	1.7532	1.7608		3.0868	3.7399	2.5317
H16	4.3853	3.4403	2.1571	4.1174	2.7485	1.0865	5.3544	4.4486	2.4477	5.1184	3.8386	4.3810	2.5496	3.7508	3.0868		1.7622	1.7532
H17	3.4560	2.7230	2.1660	3.3784	3.4539	1.0859	4.2632	3.6489	2.4933	4.1668	2.9807	4.0503	3.7508	4.3000	3.7399	1.7622		1.7608
H18	4.0132	2.8091	2.1633	2.8490	2.7405	1.0866	4.7657	4.4937	3.0421	3.8506	2.2948	3.1135	3.0868	3.7399	2.5317	1.7532	1.7608

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	120.915	C1	C2	C4	121.176
C2	C1	H7	121.341	C2	C1	H8	121.093
C2	C3	C5	111.579	C2	C3	C6	111.579
C2	C3	H9	106.962	C2	C4	H10	110.716
C2	C4	H11	111.308	C2	C4	H12	111.308
C3	C2	C4	117.909	C3	C5	H13	110.402
C3	C5	H14	111.156	C3	C5	H15	110.890
C3	C6	H16	110.402	C3	C6	H17	111.156
C3	C6	H18	110.890	C5	C3	C6	110.344
C5	C3	H9	108.097	C6	C3	H9	108.097
H7	C1	H8	117.566	H10	C4	H11	108.122
H10	C4	H12	108.122	H11	C4	H12	107.107
H13	C5	H14	108.428	H13	C5	H15	107.559
H14	C5	H15	108.287	H16	C6	H17	108.428
H16	C6	H18	107.559	H17	C6	H18	108.287

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

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