CCCBDB calculation results Page

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

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.953663
Energy at 298.15K	-235.965841
HF Energy	-235.953663
Nuclear repulsion energy	243.754264

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 TPSSh/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3085	22.77
2	A'	3118	3010	13.58
3	A'	3101	2993	26.62
4	A'	3092	2984	31.91
5	A'	3084	2977	81.82
6	A'	3021	2916	35.92
7	A'	3016	2911	2.82
8	A'	3012	2908	25.45
9	A'	1697	1638	23.32
10	A'	1521	1468	8.20
11	A'	1513	1460	4.74
12	A'	1500	1448	11.77
13	A'	1454	1403	0.28
14	A'	1418	1369	1.75
15	A'	1407	1358	7.37
16	A'	1335	1288	4.17
17	A'	1300	1255	0.35
18	A'	1187	1145	1.78
19	A'	1107	1069	8.13
20	A'	1003	968	1.05
21	A'	957	923	1.11
22	A'	893	862	1.33
23	A'	724	698	1.07
24	A'	508	490	0.82
25	A'	422	407	1.17
26	A'	317	306	0.18
27	A'	261	252	0.52
28	A'	239	231	0.01
29	A"	3090	2982	20.91
30	A"	3080	2972	1.01
31	A"	3061	2954	23.28
32	A"	3017	2912	28.28
33	A"	1505	1453	0.01
34	A"	1499	1446	0.70
35	A"	1484	1432	7.48
36	A"	1395	1347	3.35
37	A"	1340	1293	3.10
38	A"	1117	1078	3.94
39	A"	1060	1023	0.01
40	A"	958	925	0.02
41	A"	927	895	36.95
42	A"	920	888	5.23
43	A"	743	717	0.95
44	A"	548	529	8.97
45	A"	243	235	0.13
46	A"	208	200	0.46
47	A"	161	156	0.09
48	A"	52	50	0.12

Unscaled Zero Point Vibrational Energy (zpe) 35902.2 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 34652.8 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 TPSSh/aug-cc-pVTZ

A	B	C
0.14795	0.08314	0.08234

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	-1.814	0.000
C2	-0.063	-0.818	0.000
C3	-0.519	0.629	0.000
C4	1.417	-1.097	0.000
C5	-0.063	1.378	1.263
C6	-0.063	1.378	-1.263
H7	-0.641	-2.854	0.000
H8	-2.018	-1.622	0.000
H9	-1.614	0.614	0.000
H10	1.609	-2.171	0.000
H11	1.906	-0.665	-0.879
H12	1.906	-0.665	0.879
H13	-0.478	2.389	1.273
H14	-0.394	0.863	2.168
H15	1.025	1.468	1.301
H16	-0.478	2.389	-1.273
H17	-0.394	0.863	-2.168
H18	1.025	1.468	-1.301

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3340	2.4810	2.4742	3.5455	3.5455	1.0848	1.0849	2.5169	2.5843	3.2018	3.2018	4.4169	3.4896	4.0462	4.4169	3.4896	4.0462
C2	1.3340		1.5174	1.5066	2.5332	2.5332	2.1157	2.1141	2.1108	2.1506	2.1615	2.1615	3.4754	2.7632	2.8471	3.4754	2.7632	2.8471
C3	2.4810	1.5174		2.5942	1.5373	1.5373	3.4848	2.7048	1.0948	3.5167	2.8858	2.8858	2.1724	2.1838	2.1868	2.1724	2.1838	2.1868
C4	2.4742	1.5066	2.5942		3.1483	3.1483	2.7056	3.4757	3.4808	1.0905	1.0941	1.0941	4.1673	3.4383	2.9030	4.1673	3.4383	2.9030
C5	3.5455	2.5332	1.5373	3.1483		2.5257	4.4534	3.7971	2.1408	4.1210	3.5549	2.8633	1.0930	1.0921	1.0930	2.7616	3.4846	2.7867
C6	3.5455	2.5332	1.5373	3.1483	2.5257		4.4534	3.7971	2.1408	4.1210	2.8633	3.5549	2.7616	3.4846	2.7867	1.0930	1.0921	1.0930
H7	1.0848	2.1157	3.4848	2.7056	4.4534	4.4534		1.8480	3.6015	2.3508	3.4705	3.4705	5.3973	4.3099	4.8112	5.3973	4.3099	4.8112
H8	1.0849	2.1141	2.7048	3.4757	3.7971	3.7971	1.8480		2.2724	3.6686	4.1337	4.1337	4.4813	3.6764	4.5287	4.4813	3.6764	4.5287
H9	2.5169	2.1108	1.0948	3.4808	2.1408	2.1408	3.6015	2.2724		4.2591	3.8466	3.8466	2.4620	2.4999	3.0640	2.4620	2.4999	3.0640
H10	2.5843	2.1506	3.5167	1.0905	4.1210	4.1210	2.3508	3.6686	4.2591		1.7682	1.7682	5.1736	4.2326	3.9084	5.1736	4.2326	3.9084
H11	3.2018	2.1615	2.8858	1.0941	3.5549	2.8633	3.4705	4.1337	3.8466	1.7682		1.7573	4.4319	4.1115	3.1745	3.8944	3.0473	2.3465
H12	3.2018	2.1615	2.8858	1.0941	2.8633	3.5549	3.4705	4.1337	3.8466	1.7682	1.7573		3.8944	3.0473	2.3465	4.4319	4.1115	3.1745
H13	4.4169	3.4754	2.1724	4.1673	1.0930	2.7616	5.3973	4.4813	2.4620	5.1736	4.4319	3.8944		1.7704	1.7632	2.5465	3.7648	3.1199
H14	3.4896	2.7632	2.1838	3.4383	1.0921	3.4846	4.3099	3.6764	2.4999	4.2326	4.1115	3.0473	1.7704		1.7697	3.7648	4.3352	3.7961
H15	4.0462	2.8471	2.1868	2.9030	1.0930	2.7867	4.8112	4.5287	3.0640	3.9084	3.1745	2.3465	1.7632	1.7697		3.1199	3.7961	2.6016
H16	4.4169	3.4754	2.1724	4.1673	2.7616	1.0930	5.3973	4.4813	2.4620	5.1736	3.8944	4.4319	2.5465	3.7648	3.1199		1.7704	1.7632
H17	3.4896	2.7632	2.1838	3.4383	3.4846	1.0921	4.3099	3.6764	2.4999	4.2326	3.0473	4.1115	3.7648	4.3352	3.7961	1.7704		1.7697
H18	4.0462	2.8471	2.1868	2.9030	2.7867	1.0930	4.8112	4.5287	3.0640	3.9084	2.3465	3.1745	3.1199	3.7961	2.6016	1.7632	1.7697

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	120.806	C1	C2	C4	121.038
C2	C1	H7	121.680	C2	C1	H8	121.517
C2	C3	C5	112.048	C2	C3	C6	112.048
C2	C3	H9	106.690	C2	C4	H10	110.783
C2	C4	H11	111.445	C2	C4	H12	111.445
C3	C2	C4	118.155	C3	C5	H13	110.222
C3	C5	H14	111.182	C3	C5	H15	111.365
C3	C6	H16	110.222	C3	C6	H17	111.182
C3	C6	H18	111.365	C5	C3	C6	110.465
C5	C3	H9	107.661	C6	C3	H9	107.661
H7	C1	H8	116.803	H10	C4	H11	108.069
H10	C4	H12	108.069	H11	C4	H12	106.851
H13	C5	H14	108.237	H13	C5	H15	107.530
H14	C5	H15	108.172	H16	C6	H17	108.237
H16	C6	H18	107.530	H17	C6	H18	108.172

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.659
2	C	0.338
3	C	0.634
4	C	-0.343
5	C	-0.400
6	C	-0.400
7	H	0.152
8	H	0.141
9	H	-0.102
10	H	0.001
11	H	0.093
12	H	0.093
13	H	-0.004
14	H	0.087
15	H	0.143
16	H	-0.004
17	H	0.087
18	H	0.143

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.268	0.421	0.000	0.499
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.396	0.790	0.000
y	0.790	12.894	0.000
z	0.000	0.000	10.219

<r²> (average value of r²) Å²

<r²>	191.025
(<r²>)^1/2	13.821

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

using model chemistry: TPSSh/aug-cc-pVTZ

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: TPSSh/aug-cc-pVTZ

States and conformations

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