CCCBDB calculation results Page

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

Energy calculated at QCISD(T)=FULL/cc-pVDZ

	hartrees
Energy at 0K	-235.174418
Energy at 298.15K	-235.186644
HF Energy	-234.192798
Nuclear repulsion energy	241.909083

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 QCISD(T)=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3239	3106
2	A'	3145	3016
3	A'	3141	3013
4	A'	3131	3002
5	A'	3124	2996
6	A'	3046	2921
7	A'	3041	2916
8	A'	3039	2914
9	A'	1702	1632
10	A'	1502	1440
11	A'	1495	1433
12	A'	1484	1423
13	A'	1445	1386
14	A'	1411	1354
15	A'	1406	1348
16	A'	1342	1287
17	A'	1313	1259
18	A'	1189	1140
19	A'	1106	1060
20	A'	998	957
21	A'	976	936
22	A'	912	875
23	A'	736	706
24	A'	515	494
25	A'	432	414
26	A'	327	313
27	A'	277	266
28	A'	263	252
29	A"	3129	3000
30	A"	3122	2994
31	A"	3113	2985
32	A"	3038	2913
33	A"	1489	1428
34	A"	1478	1417
35	A"	1469	1409
36	A"	1392	1335
37	A"	1340	1285
38	A"	1139	1092
39	A"	1053	1010
40	A"	967	928
41	A"	920	882
42	A"	893	857
43	A"	727	697
44	A"	540	518
45	A"	267	256
46	A"	209	200
47	A"	164	158
48	A"	28	27

Unscaled Zero Point Vibrational Energy (zpe) 36104.9 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 34624.6 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 QCISD(T)=FULL/cc-pVDZ

A	B	C
0.14573	0.08227	0.08121

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

Geometric Data calculated at QCISD(T)=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.771	-1.072	0.000
C2	-0.477	-0.670	0.000
C3	-0.120	0.814	0.000
C4	0.660	-1.676	0.000
C5	0.660	1.217	1.267
C6	0.660	1.217	-1.267
H7	-2.041	-2.137	0.000
H8	-2.593	-0.345	0.000
H9	-1.077	1.374	0.000
H10	0.270	-2.709	0.000
H11	1.306	-1.554	-0.890
H12	1.306	-1.554	0.890
H13	0.819	2.312	1.291
H14	0.109	0.928	2.182
H15	1.655	0.735	1.298
H16	0.819	2.312	-1.291
H17	0.109	0.928	-2.182
H18	1.655	0.735	-1.298

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3549	2.5066	2.5043	3.5715	3.5715	1.0979	1.0979	2.5430	2.6162	3.2387	3.2387	4.4525	3.5064	4.0849	4.4525	3.5064	4.0849
C2	1.3549		1.5267	1.5177	2.5419	2.5419	2.1438	2.1411	2.1307	2.1714	2.1795	2.1795	3.4984	2.7674	2.8643	3.4984	2.7674	2.8643
C3	2.5066	1.5267		2.6096	1.5418	1.5418	3.5207	2.7311	1.1085	3.5448	2.9036	2.9036	2.1889	2.1966	2.2005	2.1889	2.1966	2.2005
C4	2.5043	1.5177	2.6096		3.1590	3.1590	2.7394	3.5147	3.5100	1.1038	1.1065	1.1065	4.1949	3.4420	2.9136	4.1949	3.4420	2.9136
C5	3.5715	2.5419	1.5418	3.1590		2.5349	4.4886	3.8246	2.1555	4.1443	3.5705	2.8703	1.1064	1.1057	1.1066	2.7870	3.5047	2.7936
C6	3.5715	2.5419	1.5418	3.1590	2.5349		4.4886	3.8246	2.1555	4.1443	2.8703	3.5705	2.7870	3.5047	2.7936	1.1064	1.1057	1.1066
H7	1.0979	2.1438	3.5207	2.7394	4.4886	4.4886		1.8748	3.6406	2.3809	3.5118	3.5118	5.4436	4.3329	4.8569	5.4436	4.3329	4.8569
H8	1.0979	2.1411	2.7311	3.5147	3.8246	3.8246	1.8748		2.2922	3.7133	4.1780	4.1780	4.5129	3.6987	4.5714	4.5129	3.6987	4.5714
H9	2.5430	2.1307	1.1085	3.5100	2.1555	2.1555	3.6406	2.2922		4.2997	3.8782	3.8782	2.4777	2.5226	3.0913	2.4777	2.5226	3.0913
H10	2.6162	2.1714	3.5448	1.1038	4.1443	4.1443	2.3809	3.7133	4.2997		1.7888	1.7888	5.2133	4.2447	3.9324	5.2133	4.2447	3.9324
H11	3.2387	2.1795	2.9036	1.1065	3.5705	2.8703	3.5118	4.1780	3.8782	1.7888		1.7793	4.4646	4.1263	3.1849	3.9166	3.0436	2.3506
H12	3.2387	2.1795	2.9036	1.1065	2.8703	3.5705	3.5118	4.1780	3.8782	1.7888	1.7793		3.9166	3.0436	2.3506	4.4646	4.1263	3.1849
H13	4.4525	3.4984	2.1889	4.1949	1.1064	2.7870	5.4436	4.5129	2.4777	5.2133	4.4646	3.9166		1.7922	1.7850	2.5813	3.8046	3.1442
H14	3.5064	2.7674	2.1966	3.4420	1.1057	3.5047	4.3329	3.6987	2.5226	4.2447	4.1263	3.0436	1.7922		1.7916	3.8046	4.3632	3.8125
H15	4.0849	2.8643	2.2005	2.9136	1.1066	2.7936	4.8569	4.5714	3.0913	3.9324	3.1849	2.3506	1.7850	1.7916		3.1442	3.8125	2.5956
H16	4.4525	3.4984	2.1889	4.1949	2.7870	1.1064	5.4436	4.5129	2.4777	5.2133	3.9166	4.4646	2.5813	3.8046	3.1442		1.7922	1.7850
H17	3.5064	2.7674	2.1966	3.4420	3.5047	1.1057	4.3329	3.6987	2.5226	4.2447	3.0436	4.1263	3.8046	4.3632	3.8125	1.7922		1.7916
H18	4.0849	2.8643	2.2005	2.9136	2.7936	1.1066	4.8569	4.5714	3.0913	3.9324	2.3506	3.1849	3.1442	3.8125	2.5956	1.7850	1.7916

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	120.771	C1	C2	C4	121.227
C2	C1	H7	121.501	C2	C1	H8	121.246
C2	C3	C5	111.869	C2	C3	C6	111.869
C2	C3	H9	106.835	C2	C4	H10	110.857
C2	C4	H11	111.341	C2	C4	H12	111.341
C3	C2	C4	118.002	C3	C5	H13	110.413
C3	C5	H14	111.056	C3	C5	H15	111.313
C3	C6	H16	110.413	C3	C6	H17	111.056
C3	C6	H18	111.313	C5	C3	C6	110.582
C5	C3	H9	107.719	C6	C3	H9	107.719
H7	C1	H8	117.253	H10	C4	H11	108.051
H10	C4	H12	108.051	H11	C4	H12	107.029
H13	C5	H14	108.231	H13	C5	H15	107.536
H14	C5	H15	108.159	H16	C6	H17	108.231
H16	C6	H18	107.536	H17	C6	H18	108.159

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD(T)=FULL/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: QCISD(T)=FULL/cc-pVDZ

States and conformations

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