CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-235.739417
Energy at 298.15K	-235.751765
HF Energy	-235.362290
Nuclear repulsion energy	244.522054

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3095	17.65
2	A'	3148	3020	10.96
3	A'	3130	3002	22.32
4	A'	3120	2993	28.51
5	A'	3114	2988	69.31
6	A'	3051	2928	28.10
7	A'	3047	2923	9.25
8	A'	3041	2917	17.74
9	A'	1704	1635	21.90
10	A'	1528	1466	8.46
11	A'	1521	1460	5.63
12	A'	1509	1448	13.14
13	A'	1464	1405	0.40
14	A'	1427	1369	2.89
15	A'	1419	1362	8.21
16	A'	1350	1295	3.65
17	A'	1317	1263	0.12
18	A'	1199	1150	1.81
19	A'	1120	1075	8.10
20	A'	1018	976	1.22
21	A'	973	934	0.93
22	A'	909	872	1.31
23	A'	738	708	1.00
24	A'	524	503	0.80
25	A'	444	426	0.97
26	A'	333	320	0.17
27	A'	280	268	0.49
28	A'	253	243	0.08
29	A"	3118	2992	14.52
30	A"	3110	2984	2.73
31	A"	3097	2972	19.27
32	A"	3046	2922	25.36
33	A"	1513	1452	0.07
34	A"	1505	1444	0.92
35	A"	1492	1431	8.45
36	A"	1404	1347	5.68
37	A"	1352	1298	2.42
38	A"	1132	1086	3.43
39	A"	1073	1029	0.04
40	A"	974	935	0.03
41	A"	939	901	19.85
42	A"	932	894	21.70
43	A"	749	718	0.88
44	A"	557	534	8.92
45	A"	259	249	0.15
46	A"	211	202	0.51
47	A"	171	164	0.10
48	A"	47	45	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36293.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 34820.2 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 B2PLYP=FULL/aug-cc-pVTZ

A	B	C
0.14877	0.08376	0.08290

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-1.812	0.000
C2	-0.063	-0.815	0.000
C3	-0.519	0.627	0.000
C4	1.415	-1.088	0.000
C5	-0.063	1.372	1.259
C6	-0.063	1.372	-1.259
H7	-0.635	-2.847	0.000
H8	-2.012	-1.621	0.000
H9	-1.611	0.612	0.000
H10	1.611	-2.158	0.000
H11	1.899	-0.656	-0.876
H12	1.899	-0.656	0.876
H13	-0.488	2.375	1.277
H14	-0.381	0.851	2.161
H15	1.021	1.473	1.289
H16	-0.488	2.375	-1.277
H17	-0.381	0.851	-2.161
H18	1.021	1.473	-1.289

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3328	2.4765	2.4712	3.5359	3.5359	1.0810	1.0811	2.5129	2.5822	3.1950	3.1950	4.4019	3.4757	4.0415	4.4019	3.4757	4.0415
C2	1.3328		1.5122	1.5030	2.5232	2.5232	2.1104	2.1084	2.1048	2.1459	2.1547	2.1547	3.4627	2.7467	2.8417	3.4627	2.7467	2.8417
C3	2.4765	1.5122		2.5842	1.5316	1.5316	3.4756	2.6983	1.0920	3.5054	2.8734	2.8734	2.1654	2.1765	2.1790	2.1654	2.1765	2.1790
C4	2.4712	1.5030	2.5842		3.1334	3.1334	2.7008	3.4678	3.4700	1.0874	1.0902	1.0902	4.1524	3.4134	2.8944	4.1524	3.4134	2.8944
C5	3.5359	2.5232	1.5316	3.1334		2.5172	4.4390	3.7860	2.1341	4.1039	3.5381	2.8472	1.0896	1.0889	1.0896	2.7601	3.4732	2.7705
C6	3.5359	2.5232	1.5316	3.1334	2.5172		4.4390	3.7860	2.1341	4.1039	2.8472	3.5381	2.7601	3.4732	2.7705	1.0896	1.0889	1.0896
H7	1.0810	2.1104	3.4756	2.7008	4.4390	4.4390		1.8439	3.5936	2.3493	3.4622	3.4622	5.3779	4.2900	4.8029	5.3779	4.2900	4.8029
H8	1.0811	2.1084	2.6983	3.4678	3.7860	3.7860	1.8439		2.2682	3.6625	4.1221	4.1221	4.4633	3.6654	4.5203	4.4633	3.6654	4.5203
H9	2.5129	2.1048	1.0920	3.4700	2.1341	2.1341	3.5936	2.2682		4.2482	3.8326	3.8326	2.4499	2.4973	3.0542	2.4499	2.4973	3.0542
H10	2.5822	2.1459	3.5054	1.0874	4.1039	4.1039	2.3493	3.6625	4.2482		1.7622	1.7622	5.1556	4.2055	3.8979	5.1556	4.2055	3.8979
H11	3.1950	2.1547	2.8734	1.0902	3.5381	2.8472	3.4622	4.1221	3.8326	1.7622		1.7524	4.4180	4.0853	3.1611	3.8784	3.0194	2.3400
H12	3.1950	2.1547	2.8734	1.0902	2.8472	3.5381	3.4622	4.1221	3.8326	1.7622	1.7524		3.8784	3.0194	2.3400	4.4180	4.0853	3.1611
H13	4.4019	3.4627	2.1654	4.1524	1.0896	2.7601	5.3779	4.4633	2.4499	5.1556	4.4180	3.8784		1.7650	1.7574	2.5547	3.7622	3.1102
H14	3.4757	2.7467	2.1765	3.4134	1.0889	3.4732	4.2900	3.6654	2.4973	4.2055	4.0853	3.0194	1.7650		1.7645	3.7622	4.3212	3.7751
H15	4.0415	2.8417	2.1790	2.8944	1.0896	2.7705	4.8029	4.5203	3.0542	3.8979	3.1611	2.3400	1.7574	1.7645		3.1102	3.7751	2.5776
H16	4.4019	3.4627	2.1654	4.1524	2.7601	1.0896	5.3779	4.4633	2.4499	5.1556	3.8784	4.4180	2.5547	3.7622	3.1102		1.7650	1.7574
H17	3.4757	2.7467	2.1765	3.4134	3.4732	1.0889	4.2900	3.6654	2.4973	4.2055	3.0194	4.0853	3.7622	4.3212	3.7751	1.7650		1.7645
H18	4.0415	2.8417	2.1790	2.8944	2.7705	1.0896	4.8029	4.5203	3.0542	3.8979	2.3400	3.1611	3.1102	3.7751	2.5776	1.7574	1.7645

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	120.894	C1	C2	C4	121.134
C2	C1	H7	121.579	C2	C1	H8	121.379
C2	C3	C5	111.976	C2	C3	C6	111.976
C2	C3	H9	106.733	C2	C4	H10	110.849
C2	C4	H11	111.386	C2	C4	H12	111.386
C3	C2	C4	117.972	C3	C5	H13	110.261
C3	C5	H14	111.188	C3	C5	H15	111.350
C3	C6	H16	110.261	C3	C6	H17	111.188
C3	C6	H18	111.350	C5	C3	C6	110.519
C5	C3	H9	107.688	C6	C3	H9	107.688
H7	C1	H8	117.042	H10	C4	H11	108.038
H10	C4	H12	108.038	H11	C4	H12	106.968
H13	C5	H14	108.224	H13	C5	H15	107.496
H14	C5	H15	108.187	H16	C6	H17	108.224
H16	C6	H18	107.496	H17	C6	H18	108.187

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-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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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