CCCBDB calculation results Page

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

Energy calculated at CCD/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.162402
Energy at 298.15K	-235.174699
HF Energy	-234.201827
Nuclear repulsion energy	242.109798

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 CCD/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3128	18.94
2	A'	3153	3041	10.49
3	A'	3133	3022	26.60
4	A'	3123	3012	30.31
5	A'	3116	3005	78.45
6	A'	3047	2939	6.12
7	A'	3042	2934	36.53
8	A'	3037	2929	12.67
9	A'	1729	1668	12.51
10	A'	1507	1453	4.92
11	A'	1503	1450	6.64
12	A'	1492	1439	10.89
13	A'	1459	1407	0.61
14	A'	1417	1367	3.40
15	A'	1412	1362	4.58
16	A'	1350	1302	2.68
17	A'	1323	1276	0.22
18	A'	1193	1150	1.45
19	A'	1111	1072	6.23
20	A'	1008	972	1.11
21	A'	981	946	0.61
22	A'	915	882	1.06
23	A'	740	714	0.80
24	A'	519	500	0.64
25	A'	443	427	0.97
26	A'	332	320	0.12
27	A'	283	273	0.33
28	A'	255	246	0.11
29	A"	3121	3010	14.33
30	A"	3113	3003	5.43
31	A"	3104	2994	21.72
32	A"	3035	2928	25.59
33	A"	1496	1443	0.22
34	A"	1484	1431	1.80
35	A"	1475	1423	5.61
36	A"	1395	1345	5.10
37	A"	1343	1295	1.89
38	A"	1140	1100	3.02
39	A"	1057	1020	0.12
40	A"	969	935	0.12
41	A"	932	899	36.56
42	A"	921	888	1.09
43	A"	736	710	0.85
44	A"	550	530	8.48
45	A"	264	255	0.12
46	A"	206	199	0.50
47	A"	172	166	0.09
48	A"	30	29	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36202.9 cm^-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 34917.7 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 CCD/aug-cc-pVDZ

A	B	C
0.14583	0.08236	0.08137

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

Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.960	-1.830	0.000
C2	-0.063	-0.821	0.000
C3	-0.526	0.634	0.000
C4	1.430	-1.094	0.000
C5	-0.063	1.382	1.269
C6	-0.063	1.382	-1.269
H7	-0.643	-2.878	0.000
H8	-2.037	-1.635	0.000
H9	-1.631	0.620	0.000
H10	1.629	-2.178	0.000
H11	1.917	-0.657	-0.889
H12	1.917	-0.657	0.889
H13	-0.493	2.399	1.293
H14	-0.382	0.851	2.182
H15	1.036	1.485	1.294
H16	-0.493	2.399	-1.293
H17	-0.382	0.851	-2.182
H18	1.036	1.485	-1.294

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3497	2.5017	2.5006	3.5679	3.5679	1.0950	1.0952	2.5404	2.6117	3.2318	3.2318	4.4464	3.5046	4.0798	4.4464	3.5046	4.0798
C2	1.3497		1.5264	1.5183	2.5422	2.5422	2.1375	2.1350	2.1294	2.1689	2.1773	2.1773	3.4960	2.7672	2.8635	3.4960	2.7672	2.8635
C3	2.5017	1.5264		2.6096	1.5436	1.5436	3.5141	2.7259	1.1057	3.5419	2.9023	2.9023	2.1879	2.1972	2.1990	2.1879	2.1972	2.1990
C4	2.5006	1.5183	2.6096		3.1577	3.1577	2.7355	3.5094	3.5085	1.1017	1.1043	1.1043	4.1915	3.4390	2.9123	4.1915	3.4390	2.9123
C5	3.5679	2.5422	1.5436	3.1577		2.5370	4.4829	3.8217	2.1558	4.1406	3.5688	2.8677	1.1040	1.1033	1.1040	2.7888	3.5053	2.7899
C6	3.5679	2.5422	1.5436	3.1577	2.5370		4.4829	3.8217	2.1558	4.1406	2.8677	3.5688	2.7888	3.5053	2.7899	1.1040	1.1033	1.1040
H7	1.0950	2.1375	3.5141	2.7355	4.4829	4.4829		1.8682	3.6351	2.3777	3.5047	3.5047	5.4351	4.3286	4.8510	5.4351	4.3286	4.8510
H8	1.0952	2.1350	2.7259	3.5094	3.8217	3.8217	1.8682		2.2909	3.7061	4.1696	4.1696	4.5080	3.6985	4.5660	4.5080	3.6985	4.5660
H9	2.5404	2.1294	1.1057	3.5085	2.1558	2.1558	3.6351	2.2909		4.2958	3.8745	3.8745	2.4757	2.5246	3.0876	2.4757	2.5246	3.0876
H10	2.6117	2.1689	3.5419	1.1017	4.1406	4.1406	2.3777	3.7061	4.2958		1.7853	1.7853	5.2074	4.2398	3.9296	5.2074	4.2398	3.9296
H11	3.2318	2.1773	2.9023	1.1043	3.5688	2.8677	3.5047	4.1696	3.8745	1.7853		1.7787	4.4617	4.1220	3.1829	3.9126	3.0381	2.3513
H12	3.2318	2.1773	2.9023	1.1043	2.8677	3.5688	3.5047	4.1696	3.8745	1.7853	1.7787		3.9126	3.0381	2.3513	4.4617	4.1220	3.1829
H13	4.4464	3.4960	2.1879	4.1915	1.1040	2.7888	5.4351	4.5080	2.4757	5.2074	4.4617	3.9126		1.7883	1.7809	2.5852	3.8050	3.1402
H14	3.5046	2.7672	2.1972	3.4390	1.1033	3.5053	4.3286	3.6985	2.5246	4.2398	4.1220	3.0381	1.7883		1.7887	3.8050	4.3634	3.8065
H15	4.0798	2.8635	2.1990	2.9123	1.1040	2.7899	4.8510	4.5660	3.0876	3.9296	3.1829	2.3513	1.7809	1.7887		3.1402	3.8065	2.5875
H16	4.4464	3.4960	2.1879	4.1915	2.7888	1.1040	5.4351	4.5080	2.4757	5.2074	3.9126	4.4617	2.5852	3.8050	3.1402		1.7883	1.7809
H17	3.5046	2.7672	2.1972	3.4390	3.5053	1.1033	4.3286	3.6985	2.5246	4.2398	3.0381	4.1220	3.8050	4.3634	3.8065	1.7883		1.7887
H18	4.0798	2.8635	2.1990	2.9123	2.7899	1.1040	4.8510	4.5660	3.0876	3.9296	2.3513	3.1829	3.1402	3.8065	2.5875	1.7809	1.7887

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	120.760	C1	C2	C4	121.255
C2	C1	H7	121.591	C2	C1	H8	121.334
C2	C3	C5	111.802	C2	C3	C6	111.802
C2	C3	H9	106.913	C2	C4	H10	110.747
C2	C4	H11	111.267	C2	C4	H12	111.267
C3	C2	C4	117.985	C3	C5	H13	110.351
C3	C5	H14	111.125	C3	C5	H15	111.226
C3	C6	H16	110.351	C3	C6	H17	111.125
C3	C6	H18	111.226	C5	C3	C6	110.526
C5	C3	H9	107.782	C6	C3	H9	107.782
H7	C1	H8	117.075	H10	C4	H11	108.058
H10	C4	H12	108.058	H11	C4	H12	107.290
H13	C5	H14	108.223	H13	C5	H15	107.528
H14	C5	H15	108.259	H16	C6	H17	108.223
H16	C6	H18	107.528	H17	C6	H18	108.259

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/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: CCD/aug-cc-pVDZ

States and conformations

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