CCCBDB calculation results Page

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

Energy calculated at MP4=FULL/6-31G*

	hartrees
Energy at 0K	-235.084921
Energy at 298.15K	-235.097231
HF Energy	-234.174794
Nuclear repulsion energy	243.193923

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 MP4=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3237	3113
2	A'	3155	3034
3	A'	3142	3022
4	A'	3137	3017
5	A'	3131	3011
6	A'	3055	2937
7	A'	3049	2932
8	A'	3033	2916
9	A'	1715	1649
10	A'	1556	1496
11	A'	1552	1493
12	A'	1541	1481
13	A'	1487	1430
14	A'	1461	1405
15	A'	1451	1396
16	A'	1373	1320
17	A'	1340	1288
18	A'	1221	1174
19	A'	1132	1089
20	A'	1027	987
21	A'	992	953
22	A'	923	888
23	A'	745	716
24	A'	528	507
25	A'	446	428
26	A'	336	323
27	A'	287	276
28	A'	267	257
29	A"	3136	3016
30	A"	3129	3009
31	A"	3117	2997
32	A"	3049	2932
33	A"	1546	1487
34	A"	1534	1476
35	A"	1524	1466
36	A"	1439	1384
37	A"	1379	1326
38	A"	1158	1113
39	A"	1087	1045
40	A"	989	951
41	A"	947	910
42	A"	894	860
43	A"	743	715
44	A"	550	529
45	A"	276	266
46	A"	214	206
47	A"	165	158
48	A"	31	30

Unscaled Zero Point Vibrational Energy (zpe) 36611.3 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 35205.4 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 MP4=FULL/6-31G*

A	B	C
0.14712	0.08308	0.08208

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

Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.760	-1.066	0.000
C2	-0.475	-0.667	0.000
C3	-0.119	0.810	0.000
C4	0.656	-1.668	0.000
C5	0.656	1.211	1.263
C6	0.656	1.211	-1.263
H7	-2.034	-2.121	0.000
H8	-2.581	-0.350	0.000
H9	-1.070	1.368	0.000
H10	0.266	-2.694	0.000
H11	1.299	-1.551	-0.884
H12	1.299	-1.551	0.884
H13	0.811	2.299	1.289
H14	0.110	0.921	2.170
H15	1.645	0.735	1.291
H16	0.811	2.299	-1.289
H17	0.110	0.921	-2.170
H18	1.645	0.735	-1.291

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3457	2.4919	2.4898	3.5523	3.5523	1.0901	1.0900	2.5303	2.5987	3.2201	3.2201	4.4262	3.4854	4.0628	4.4262	3.4854	4.0628
C2	1.3457		1.5184	1.5108	2.5299	2.5299	2.1327	2.1304	2.1200	2.1583	2.1697	2.1697	3.4794	2.7508	2.8507	3.4794	2.7508	2.8507
C3	2.4919	1.5184		2.5966	1.5356	1.5356	3.5010	2.7215	1.1023	3.5244	2.8921	2.8921	2.1779	2.1844	2.1879	2.1779	2.1844	2.1879
C4	2.4898	1.5108	2.5966		3.1445	3.1445	2.7283	3.4957	3.4928	1.0968	1.0989	1.0989	4.1740	3.4217	2.9021	4.1740	3.4217	2.9021
C5	3.5523	2.5299	1.5356	3.1445		2.5258	4.4654	3.8100	2.1444	4.1225	3.5567	2.8612	1.0986	1.0979	1.0983	2.7779	3.4878	2.7799
C6	3.5523	2.5299	1.5356	3.1445	2.5258		4.4654	3.8100	2.1444	4.1225	2.8612	3.5567	2.7779	3.4878	2.7799	1.0986	1.0979	1.0983
H7	1.0901	2.1327	3.5010	2.7283	4.4654	4.4654		1.8537	3.6203	2.3709	3.4950	3.4950	5.4121	4.3075	4.8338	5.4121	4.3075	4.8338
H8	1.0900	2.1304	2.7215	3.4957	3.8100	3.8100	1.8537		2.2887	3.6881	4.1567	4.1567	4.4927	3.6828	4.5510	4.4927	3.6828	4.5510
H9	2.5303	2.1200	1.1023	3.4928	2.1444	2.1444	3.6203	2.2887		4.2759	3.8615	3.8615	2.4623	2.5095	3.0724	2.4623	2.5095	3.0724
H10	2.5987	2.1583	3.5244	1.0968	4.1225	4.1225	2.3709	3.6881	4.2759		1.7754	1.7754	5.1846	4.2182	3.9146	5.1846	4.2182	3.9146
H11	3.2201	2.1697	2.8921	1.0989	3.5567	2.8612	3.4950	4.1567	3.8615	1.7754		1.7674	4.4470	4.1041	3.1741	3.9014	3.0291	2.3477
H12	3.2201	2.1697	2.8921	1.0989	2.8612	3.5567	3.4950	4.1567	3.8615	1.7754	1.7674		3.9014	3.0291	2.3477	4.4470	4.1041	3.1741
H13	4.4262	3.4794	2.1779	4.1740	1.0986	2.7779	5.4121	4.4927	2.4623	5.1846	4.4470	3.9014		1.7797	1.7724	2.5773	3.7881	3.1298
H14	3.4854	2.7508	2.1844	3.4217	1.0979	3.4878	4.3075	3.6828	2.5095	4.2182	4.1041	3.0291	1.7797		1.7792	3.7881	4.3390	3.7906
H15	4.0628	2.8507	2.1879	2.9021	1.0983	2.7799	4.8338	4.5510	3.0724	3.9146	3.1741	2.3477	1.7724	1.7792		3.1298	3.7906	2.5819
H16	4.4262	3.4794	2.1779	4.1740	2.7779	1.0986	5.4121	4.4927	2.4623	5.1846	3.9014	4.4470	2.5773	3.7881	3.1298		1.7797	1.7724
H17	3.4854	2.7508	2.1844	3.4217	3.4878	1.0979	4.3075	3.6828	2.5095	4.2182	3.0291	4.1041	3.7881	4.3390	3.7906	1.7797		1.7792
H18	4.0628	2.8507	2.1879	2.9021	2.7799	1.0983	4.8338	4.5510	3.0724	3.9146	2.3477	3.1741	3.1298	3.7906	2.5819	1.7724	1.7792

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	120.810	C1	C2	C4	121.185
C2	C1	H7	121.869	C2	C1	H8	121.652
C2	C3	C5	111.870	C2	C3	C6	111.870
C2	C3	H9	106.913	C2	C4	H10	110.721
C2	C4	H11	111.515	C2	C4	H12	111.515
C3	C2	C4	118.005	C3	C5	H13	110.440
C3	C5	H14	110.997	C3	C5	H15	111.259
C3	C6	H16	110.440	C3	C6	H17	110.997
C3	C6	H18	111.259	C5	C3	C6	110.662
C5	C3	H9	107.635	C6	C3	H9	107.635
H7	C1	H8	116.479	H10	C4	H11	107.922
H10	C4	H12	107.922	H11	C4	H12	107.063
H13	C5	H14	108.234	H13	C5	H15	107.567
H14	C5	H15	108.216	H16	C6	H17	108.234
H16	C6	H18	107.567	H17	C6	H18	108.216

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP4=FULL/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H12 (2,3-dimethylbut-1-ene)

using model chemistry: MP4=FULL/6-31G*

States and conformations

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