CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-235.159032
Energy at 298.15K
HF Energy	-234.217380
Nuclear repulsion energy	244.073355

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3094	17.78
2	A'	3174	3006	37.44
3	A'	3172	3004	2.60
4	A'	3168	3000	20.04
5	A'	3161	2994	62.00
6	A'	3078	2915	1.79
7	A'	3076	2914	34.61
8	A'	3072	2909	13.95
9	A'	1710	1620	8.92
10	A'	1549	1468	9.38
11	A'	1547	1465	12.15
12	A'	1531	1450	13.86
13	A'	1474	1396	2.07
14	A'	1452	1375	9.01
15	A'	1442	1366	9.73
16	A'	1364	1291	1.81
17	A'	1335	1264	0.17
18	A'	1217	1152	1.92
19	A'	1127	1068	11.02
20	A'	1023	969	1.61
21	A'	993	940	0.44
22	A'	929	880	1.63
23	A'	751	711	1.11
24	A'	529	501	1.16
25	A'	447	423	0.64
26	A'	337	319	0.18
27	A'	289	274	0.22
28	A'	268	254	0.25
29	A"	3167	3000	8.76
30	A"	3159	2992	8.03
31	A"	3149	2983	18.42
32	A"	3071	2909	23.80
33	A"	1538	1457	0.23
34	A"	1524	1444	3.60
35	A"	1515	1435	11.51
36	A"	1429	1354	11.41
37	A"	1367	1294	1.02
38	A"	1156	1095	2.93
39	A"	1078	1021	0.00
40	A"	989	936	0.18
41	A"	944	894	0.92
42	A"	870	824	47.21
43	A"	746	706	0.73
44	A"	551	522	8.93
45	A"	278	263	0.05
46	A"	208	197	0.55
47	A"	164	156	0.22
48	A"	23i	22i	0.14

Unscaled Zero Point Vibrational Energy (zpe) 36679.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 34739.4 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/6-311G*

A	B	C
0.14797	0.08376	0.08274

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.756	-1.062	0.000
C2	-0.475	-0.663	0.000
C3	-0.121	0.808	0.000
C4	0.655	-1.659	0.000
C5	0.655	1.204	1.259
C6	0.655	1.204	-1.259
H7	-2.027	-2.114	0.000
H8	-2.572	-0.345	0.000
H9	-1.066	1.365	0.000
H10	0.272	-2.682	0.000
H11	1.294	-1.540	-0.880
H12	1.294	-1.540	0.880
H13	0.796	2.288	1.296
H14	0.120	0.899	2.162
H15	1.647	0.744	1.276
H16	0.796	2.288	-1.296
H17	0.120	0.899	-2.162
H18	1.647	0.744	-1.276

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3425	2.4841	2.4845	3.5407	3.5407	1.0860	1.0859	2.5230	2.5958	3.2103	3.2103	4.4064	3.4701	4.0587	4.4064	3.4701	4.0587
C2	1.3425		1.5127	1.5062	2.5196	2.5196	2.1249	2.1212	2.1125	2.1523	2.1609	2.1609	3.4646	2.7329	2.8477	3.4646	2.7329	2.8477
C3	2.4841	1.5127		2.5862	1.5314	1.5314	3.4884	2.7083	1.0973	3.5115	2.8785	2.8785	2.1707	2.1776	2.1812	2.1707	2.1776	2.1812
C4	2.4845	1.5062	2.5862		3.1281	3.1281	2.7207	3.4844	3.4797	1.0919	1.0938	1.0938	4.1573	3.3919	2.8963	4.1573	3.3919	2.8963
C5	3.5407	2.5196	1.5314	3.1281		2.5187	4.4484	3.7944	2.1389	4.1027	3.5373	2.8424	1.0939	1.0930	1.0932	2.7794	3.4766	2.7611
C6	3.5407	2.5196	1.5314	3.1281	2.5187		4.4484	3.7944	2.1389	4.1027	2.8424	3.5373	2.7794	3.4766	2.7611	1.0939	1.0930	1.0932
H7	1.0860	2.1249	3.4884	2.7207	4.4484	4.4484		1.8508	3.6088	2.3684	3.4833	3.4833	5.3875	4.2850	4.8265	5.3875	4.2850	4.8265
H8	1.0859	2.1212	2.7083	3.4844	3.7944	3.7944	1.8508		2.2780	3.6808	4.1405	4.1405	4.4667	3.6699	4.5399	4.4667	3.6699	4.5399
H9	2.5230	2.1125	1.0973	3.4797	2.1389	2.1389	3.6088	2.2780		4.2621	3.8444	3.8444	2.4493	2.5100	3.0618	2.4493	2.5100	3.0618
H10	2.5958	2.1523	3.5115	1.0919	4.1027	4.1027	2.3684	3.6808	4.2621		1.7671	1.7671	5.1629	4.1855	3.9058	5.1629	4.1855	3.9058
H11	3.2103	2.1609	2.8785	1.0938	3.5373	2.8424	3.4833	4.1405	3.8444	1.7671		1.7600	4.4313	4.0716	3.1606	3.8826	2.9945	2.3446
H12	3.2103	2.1609	2.8785	1.0938	2.8424	3.5373	3.4833	4.1405	3.8444	1.7671	1.7600		3.8826	2.9945	2.3446	4.4313	4.0716	3.1606
H13	4.4064	3.4646	2.1707	4.1573	1.0939	2.7794	5.3875	4.4667	2.4493	5.1629	4.4313	3.8826		1.7713	1.7633	2.5921	3.7877	3.1186
H14	3.4701	2.7329	2.1776	3.3919	1.0930	3.4766	4.2850	3.6699	2.5100	4.1855	4.0716	2.9945	1.7713		1.7719	3.7877	4.3246	3.7653
H15	4.0587	2.8477	2.1812	2.8963	1.0932	2.7611	4.8265	4.5399	3.0618	3.9058	3.1606	2.3446	1.7633	1.7719		3.1186	3.7653	2.5524
H16	4.4064	3.4646	2.1707	4.1573	2.7794	1.0939	5.3875	4.4667	2.4493	5.1629	3.8826	4.4313	2.5921	3.7877	3.1186		1.7713	1.7633
H17	3.4701	2.7329	2.1776	3.3919	3.4766	1.0930	4.2850	3.6699	2.5100	4.1855	2.9945	4.0716	3.7877	4.3246	3.7653	1.7713		1.7719
H18	4.0587	2.8477	2.1812	2.8963	2.7611	1.0932	4.8265	4.5399	3.0618	3.9058	2.3446	3.1606	3.1186	3.7653	2.5524	1.7633	1.7719

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	120.804	C1	C2	C4	121.310
C2	C1	H7	121.726	C2	C1	H8	121.378
C2	C3	C5	111.722	C2	C3	C6	111.722
C2	C3	H9	106.991	C2	C4	H10	110.862
C2	C4	H11	111.438	C2	C4	H12	111.438
C3	C2	C4	117.886	C3	C5	H13	110.436
C3	C5	H14	111.040	C3	C5	H15	111.313
C3	C6	H16	110.436	C3	C6	H17	111.040
C3	C6	H18	111.313	C5	C3	C6	110.638
C5	C3	H9	107.769	C6	C3	H9	107.769
H7	C1	H8	116.896	H10	C4	H11	107.898
H10	C4	H12	107.898	H11	C4	H12	107.125
H13	C5	H14	108.177	H13	C5	H15	107.458
H14	C5	H15	108.284	H16	C6	H17	108.177
H16	C6	H18	107.458	H17	C6	H18	108.284

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/6-311G*

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/6-311G*

States and conformations

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