CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-235.068754
Energy at 298.15K	-235.081094
HF Energy	-234.199614
Nuclear repulsion energy	244.050176

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3119	17.99
2	A'	3219	3028	14.98
3	A'	3213	3022	23.77
4	A'	3207	3016	23.30
5	A'	3200	3010	66.26
6	A'	3112	2927	20.52
7	A'	3107	2922	18.35
8	A'	3106	2921	24.12
9	A'	1718	1616	10.62
10	A'	1552	1460	4.02
11	A'	1549	1457	12.68
12	A'	1538	1447	11.26
13	A'	1489	1401	0.89
14	A'	1455	1369	4.32
15	A'	1448	1362	7.59
16	A'	1372	1291	3.04
17	A'	1341	1261	0.41
18	A'	1220	1148	1.34
19	A'	1134	1067	6.95
20	A'	1028	967	0.90
21	A'	997	938	0.49
22	A'	930	875	1.21
23	A'	752	707	0.80
24	A'	529	497	0.73
25	A'	445	419	0.89
26	A'	336	316	0.13
27	A'	285	268	0.29
28	A'	265	250	0.18
29	A"	3206	3015	9.89
30	A"	3198	3008	6.62
31	A"	3189	3000	17.70
32	A"	3105	2921	29.25
33	A"	1540	1449	0.02
34	A"	1528	1438	1.94
35	A"	1518	1428	9.30
36	A"	1432	1347	7.14
37	A"	1371	1290	2.04
38	A"	1159	1090	3.48
39	A"	1084	1019	0.52
40	A"	992	933	0.05
41	A"	949	892	0.42
42	A"	898	845	49.18
43	A"	749	704	1.02
44	A"	550	518	9.55
45	A"	269	253	0.06
46	A"	209	197	0.64
47	A"	169	159	0.33
48	A"	29	27	0.11

Unscaled Zero Point Vibrational Energy (zpe) 37003.6 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 34805.6 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 MP2/6-31+G**

A	B	C
0.14801	0.08361	0.08256

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.958	-1.816	0.000
C2	-0.062	-0.813	0.000
C3	-0.518	0.629	0.000
C4	1.419	-1.089	0.000
C5	-0.062	1.373	1.259
C6	-0.062	1.373	-1.259
H7	-0.648	-2.854	0.000
H8	-2.023	-1.617	0.000
H9	-1.613	0.615	0.000
H10	1.610	-2.162	0.000
H11	1.904	-0.660	-0.879
H12	1.904	-0.660	0.879
H13	-0.491	2.376	1.282
H14	-0.376	0.845	2.161
H15	1.024	1.478	1.284
H16	-0.491	2.376	-1.282
H17	-0.376	0.845	-2.161
H18	1.024	1.478	-1.284

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3455	2.4846	2.4862	3.5438	3.5438	1.0828	1.0828	2.5175	2.5912	3.2093	3.2093	4.4086	3.4769	4.0531	4.4086	3.4769	4.0531
C2	1.3455		1.5126	1.5064	2.5224	2.5224	2.1235	2.1196	2.1082	2.1479	2.1583	2.1583	3.4635	2.7415	2.8414	3.4635	2.7415	2.8414
C3	2.4846	1.5126		2.5896	1.5321	1.5321	3.4853	2.7037	1.0950	3.5097	2.8807	2.8807	2.1669	2.1762	2.1788	2.1669	2.1762	2.1788
C4	2.4862	1.5064	2.5896		3.1367	3.1367	2.7183	3.4822	3.4781	1.0896	1.0914	1.0914	4.1591	3.4105	2.8970	4.1591	3.4105	2.8970
C5	3.5438	2.5224	1.5321	3.1367		2.5190	4.4488	3.7909	2.1372	4.1076	3.5447	2.8526	1.0915	1.0908	1.0912	2.7660	3.4750	2.7675
C6	3.5438	2.5224	1.5321	3.1367	2.5190		4.4488	3.7909	2.1372	4.1076	2.8526	3.5447	2.7660	3.4750	2.7675	1.0915	1.0908	1.0912
H7	1.0828	2.1235	3.4853	2.7183	4.4488	4.4488		1.8485	3.6000	2.3619	3.4783	3.4783	5.3868	4.2921	4.8173	5.3868	4.2921	4.8173
H8	1.0828	2.1196	2.7037	3.4822	3.7909	3.7909	1.8485		2.2692	3.6730	4.1358	4.1358	4.4650	3.6665	4.5288	4.4650	3.6665	4.5288
H9	2.5175	2.1082	1.0950	3.4781	2.1372	2.1372	3.6000	2.2692		4.2539	3.8423	3.8423	2.4506	2.5006	3.0575	2.4506	2.5006	3.0575
H10	2.5912	2.1479	3.5097	1.0896	4.1076	4.1076	2.3619	3.6730	4.2539		1.7649	1.7649	5.1621	4.2014	3.9035	5.1621	4.2014	3.9035
H11	3.2093	2.1583	2.8807	1.0914	3.5447	2.8526	3.4783	4.1358	3.8423	1.7649		1.7576	4.4292	4.0865	3.1653	3.8873	3.0171	2.3464
H12	3.2093	2.1583	2.8807	1.0914	2.8526	3.5447	3.4783	4.1358	3.8423	1.7649	1.7576		3.8873	3.0171	2.3464	4.4292	4.0865	3.1653
H13	4.4086	3.4635	2.1669	4.1591	1.0915	2.7660	5.3868	4.4650	2.4506	5.1621	4.4292	3.8873		1.7691	1.7613	2.5643	3.7698	3.1123
H14	3.4769	2.7415	2.1762	3.4105	1.0908	3.4750	4.2921	3.6665	2.5006	4.2014	4.0865	3.0171	1.7691		1.7691	3.7698	4.3217	3.7718
H15	4.0531	2.8414	2.1788	2.8970	1.0912	2.7675	4.8173	4.5288	3.0575	3.9035	3.1653	2.3464	1.7613	1.7691		3.1123	3.7718	2.5677
H16	4.4086	3.4635	2.1669	4.1591	2.7660	1.0915	5.3868	4.4650	2.4506	5.1621	3.8873	4.4292	2.5643	3.7698	3.1123		1.7691	1.7613
H17	3.4769	2.7415	2.1762	3.4105	3.4750	1.0908	4.2921	3.6665	2.5006	4.2014	3.0171	4.0865	3.7698	4.3217	3.7718	1.7691		1.7691
H18	4.0531	2.8414	2.1788	2.8970	2.7675	1.0912	4.8173	4.5288	3.0575	3.9035	2.3464	3.1653	3.1123	3.7718	2.5677	1.7613	1.7691

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	120.648	C1	C2	C4	121.219
C2	C1	H7	121.591	C2	C1	H8	121.203
C2	C3	C5	111.880	C2	C3	C6	111.880
C2	C3	H9	106.808	C2	C4	H10	110.638
C2	C4	H11	111.354	C2	C4	H12	111.354
C3	C2	C4	118.133	C3	C5	H13	110.239
C3	C5	H14	111.021	C3	C5	H15	111.198
C3	C6	H16	110.239	C3	C6	H17	111.021
C3	C6	H18	111.198	C5	C3	C6	110.582
C5	C3	H9	107.721	C6	C3	H9	107.721
H7	C1	H8	117.206	H10	C4	H11	108.041
H10	C4	H12	108.041	H11	C4	H12	107.256
H13	C5	H14	108.324	H13	C5	H15	107.595
H14	C5	H15	108.346	H16	C6	H17	108.324
H16	C6	H18	107.595	H17	C6	H18	108.346

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

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