CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-235.016026
Energy at 298.15K	-235.028384
HF Energy	-234.175829
Nuclear repulsion energy	243.509717

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3078	19.33
2	A'	3200	3004	9.31
3	A'	3187	2991	24.94
4	A'	3180	2985	22.66
5	A'	3175	2980	68.30
6	A'	3100	2910	20.65
7	A'	3095	2905	6.87
8	A'	3089	2899	19.41
9	A'	1773	1664	7.48
10	A'	1571	1474	6.73
11	A'	1567	1471	8.74
12	A'	1556	1461	9.29
13	A'	1506	1413	2.32
14	A'	1479	1388	4.75
15	A'	1470	1380	6.89
16	A'	1394	1309	2.69
17	A'	1358	1275	0.40
18	A'	1235	1159	2.11
19	A'	1146	1076	10.30
20	A'	1040	976	1.39
21	A'	1003	942	0.34
22	A'	935	877	1.35
23	A'	755	708	0.95
24	A'	535	502	1.10
25	A'	452	425	0.80
26	A'	339	318	0.19
27	A'	288	270	0.27
28	A'	265	249	0.17
29	A"	3179	2984	13.60
30	A"	3172	2977	3.94
31	A"	3160	2966	22.88
32	A"	3095	2905	20.56
33	A"	1560	1465	0.16
34	A"	1549	1454	1.08
35	A"	1539	1445	8.82
36	A"	1457	1367	6.75
37	A"	1397	1311	1.25
38	A"	1172	1100	2.16
39	A"	1100	1032	0.23
40	A"	1000	938	0.14
41	A"	956	898	1.13
42	A"	919	863	41.67
43	A"	755	709	0.49
44	A"	560	525	6.38
45	A"	274	257	0.03
46	A"	215	202	0.31
47	A"	168	158	0.16
48	A"	22	21	0.10

Unscaled Zero Point Vibrational Energy (zpe) 37110.0 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 34831.5 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 MP3/6-31G*

A	B	C
0.14747	0.08314	0.08222

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	-1.814	0.000
C2	-0.063	-0.818	0.000
C3	-0.518	0.632	0.000
C4	1.421	-1.096	0.000
C5	-0.063	1.377	1.263
C6	-0.063	1.377	-1.263
H7	-0.650	-2.858	0.000
H8	-2.025	-1.624	0.000
H9	-1.616	0.620	0.000
H10	1.612	-2.173	0.000
H11	1.910	-0.666	-0.881
H12	1.910	-0.666	0.881
H13	-0.492	2.384	1.287
H14	-0.382	0.846	2.166
H15	1.027	1.480	1.293
H16	-0.492	2.384	-1.287
H17	-0.382	0.846	-2.166
H18	1.027	1.480	-1.293

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3377	2.4852	2.4828	3.5461	3.5461	1.0869	1.0868	2.5228	2.5921	3.2101	3.2101	4.4158	3.4787	4.0564	4.4158	3.4787	4.0564
C2	1.3377		1.5193	1.5106	2.5319	2.5319	2.1230	2.1212	2.1161	2.1547	2.1664	2.1664	3.4772	2.7500	2.8529	3.4772	2.7500	2.8529
C3	2.4852	1.5193		2.5978	1.5352	1.5352	3.4923	2.7131	1.0978	3.5219	2.8909	2.8909	2.1740	2.1810	2.1856	2.1740	2.1810	2.1856
C4	2.4828	1.5106	2.5978		3.1488	3.1488	2.7196	3.4867	3.4887	1.0933	1.0957	1.0957	4.1750	3.4229	2.9095	4.1750	3.4229	2.9095
C5	3.5461	2.5319	1.5352	3.1488		2.5260	4.4577	3.8012	2.1397	4.1232	3.5587	2.8656	1.0953	1.0946	1.0952	2.7749	3.4845	2.7804
C6	3.5461	2.5319	1.5352	3.1488	2.5260		4.4577	3.8012	2.1397	4.1232	2.8656	3.5587	2.7749	3.4845	2.7804	1.0953	1.0946	1.0952
H7	1.0869	2.1230	3.4923	2.7196	4.4577	4.4577		1.8471	3.6095	2.3640	3.4838	3.4838	5.3999	4.2995	4.8273	5.3999	4.2995	4.8273
H8	1.0868	2.1212	2.7131	3.4867	3.8012	3.8012	1.8471		2.2813	3.6783	4.1449	4.1449	4.4801	3.6737	4.5411	4.4801	3.6737	4.5411
H9	2.5228	2.1161	1.0978	3.4887	2.1397	2.1397	3.6095	2.2813		4.2685	3.8552	3.8552	2.4555	2.5033	3.0649	2.4555	2.5033	3.0649
H10	2.5921	2.1547	3.5219	1.0933	4.1232	4.1232	2.3640	3.6783	4.2685		1.7708	1.7708	5.1816	4.2168	3.9190	5.1816	4.2168	3.9190
H11	3.2101	2.1664	2.8909	1.0957	3.5587	2.8656	3.4838	4.1449	3.8552	1.7708		1.7627	4.4469	4.1019	3.1802	3.9037	3.0314	2.3571
H12	3.2101	2.1664	2.8909	1.0957	2.8656	3.5587	3.4838	4.1449	3.8552	1.7708	1.7627		3.9037	3.0314	2.3571	4.4469	4.1019	3.1802
H13	4.4158	3.4772	2.1740	4.1750	1.0953	2.7749	5.3999	4.4801	2.4555	5.1816	4.4469	3.9037		1.7750	1.7675	2.5733	3.7814	3.1270
H14	3.4787	2.7500	2.1810	3.4229	1.0946	3.4845	4.2995	3.6737	2.5033	4.2168	4.1019	3.0314	1.7750		1.7741	3.7814	4.3323	3.7880
H15	4.0564	2.8529	2.1856	2.9095	1.0952	2.7804	4.8273	4.5411	3.0649	3.9190	3.1802	2.3571	1.7675	1.7741		3.1270	3.7880	2.5856
H16	4.4158	3.4772	2.1740	4.1750	2.7749	1.0953	5.3999	4.4801	2.4555	5.1816	3.9037	4.4469	2.5733	3.7814	3.1270		1.7750	1.7675
H17	3.4787	2.7500	2.1810	3.4229	3.4845	1.0946	4.2995	3.6737	2.5033	4.2168	3.0314	4.1019	3.7814	4.3323	3.7880	1.7750		1.7741
H18	4.0564	2.8529	2.1856	2.9095	2.7804	1.0952	4.8273	4.5411	3.0649	3.9190	2.3571	3.1802	3.1270	3.7880	2.5856	1.7675	1.7741

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	121.191
C2	C1	H7	121.903	C2	C1	H8	121.726
C2	C3	C5	111.972	C2	C3	C6	111.972
C2	C3	H9	106.806	C2	C4	H10	110.668
C2	C4	H11	111.458	C2	C4	H12	111.458
C3	C2	C4	118.049	C3	C5	H13	110.360
C3	C5	H14	110.950	C3	C5	H15	111.291
C3	C6	H16	110.360	C3	C6	H17	110.950
C3	C6	H18	111.291	C5	C3	C6	110.715
C5	C3	H9	107.547	C6	C3	H9	107.547
H7	C1	H8	116.371	H10	C4	H11	107.993
H10	C4	H12	107.993	H11	C4	H12	107.099
H13	C5	H14	108.296	H13	C5	H15	107.596
H14	C5	H15	108.226	H16	C6	H17	108.296
H16	C6	H18	107.596	H17	C6	H18	108.226

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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