CCCBDB calculation results Page

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

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-234.594056
Energy at 298.15K	-234.606585
HF Energy	-234.084562
Nuclear repulsion energy	242.488231

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 CID/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3088	27.50
2	A'	3222	3014	12.13
3	A'	3194	2987	40.93
4	A'	3188	2982	21.72
5	A'	3184	2977	89.74
6	A'	3115	2913	25.75
7	A'	3107	2906	12.50
8	A'	3094	2893	21.94
9	A'	1796	1680	10.02
10	A'	1609	1505	2.00
11	A'	1607	1503	14.69
12	A'	1598	1495	9.01
13	A'	1550	1450	1.17
14	A'	1525	1426	5.81
15	A'	1518	1420	8.45
16	A'	1431	1339	3.33
17	A'	1385	1295	0.53
18	A'	1270	1188	2.63
19	A'	1185	1108	11.09
20	A'	1081	1011	1.17
21	A'	1018	952	0.24
22	A'	939	878	1.04
23	A'	755	706	0.84
24	A'	551	515	1.26
25	A'	469	438	0.58
26	A'	348	326	0.19
27	A'	292	273	0.26
28	A'	259	243	0.15
29	A"	3187	2980	14.05
30	A"	3180	2974	12.61
31	A"	3169	2964	27.40
32	A"	3105	2904	27.82
33	A"	1601	1497	0.08
34	A"	1590	1487	1.15
35	A"	1581	1478	10.13
36	A"	1503	1405	6.38
37	A"	1434	1341	1.81
38	A"	1194	1117	2.21
39	A"	1142	1068	1.77
40	A"	1024	958	0.10
41	A"	993	929	30.86
42	A"	987	923	21.96
43	A"	775	724	0.74
44	A"	586	548	8.16
45	A"	273	256	0.10
46	A"	221	207	0.37
47	A"	167	156	0.14
48	A"	28	26	0.10

Unscaled Zero Point Vibrational Energy (zpe) 37666.1 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 35225.3 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 CID/6-31G

A	B	C
0.14602	0.08217	0.08142

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

Geometric Data calculated at CID/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.957	-1.824	0.000
C2	-0.064	-0.825	0.000
C3	-0.518	0.635	0.000
C4	1.429	-1.102	0.000
C5	-0.064	1.386	1.273
C6	-0.064	1.386	-1.273
H7	-0.656	-2.866	0.000
H8	-2.026	-1.637	0.000
H9	-1.615	0.622	0.000
H10	1.620	-2.178	0.000
H11	1.916	-0.674	-0.882
H12	1.916	-0.674	0.882
H13	-0.501	2.389	1.297
H14	-0.383	0.852	2.173
H15	1.024	1.494	1.304
H16	-0.501	2.389	-1.297
H17	-0.383	0.852	-2.173
H18	1.024	1.494	-1.304

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3399	2.4978	2.4928	3.5663	3.5663	1.0848	1.0849	2.5331	2.6015	3.2178	3.2178	4.4317	3.4940	4.0785	4.4317	3.4940	4.0785
C2	1.3399		1.5287	1.5186	2.5508	2.5508	2.1250	2.1230	2.1212	2.1605	2.1729	2.1729	3.4931	2.7626	2.8743	3.4931	2.7626	2.8743
C3	2.4978	1.5287		2.6090	1.5457	1.5457	3.5036	2.7267	1.0974	3.5332	2.9007	2.9007	2.1814	2.1876	2.1946	2.1814	2.1876	2.1946
C4	2.4928	1.5186	2.6090		3.1683	3.1683	2.7306	3.4959	3.4985	1.0928	1.0947	1.0947	4.1943	3.4377	2.9331	4.1943	3.4377	2.9331
C5	3.5663	2.5508	1.5457	3.1683		2.5454	4.4773	3.8214	2.1466	4.1420	3.5785	2.8836	1.0945	1.0938	1.0943	2.7925	3.5010	2.7992
C6	3.5663	2.5508	1.5457	3.1683	2.5454		4.4773	3.8214	2.1466	4.1420	2.8836	3.5785	2.7925	3.5010	2.7992	1.0945	1.0938	1.0943
H7	1.0848	2.1250	3.5036	2.7306	4.4773	4.4773		1.8408	3.6178	2.3773	3.4921	3.4921	5.4149	4.3144	4.8508	5.4149	4.3144	4.8508
H8	1.0849	2.1230	2.7267	3.4959	3.8214	3.8214	1.8408		2.2961	3.6859	4.1523	4.1523	4.4963	3.6895	4.5613	4.4963	3.6895	4.5613
H9	2.5331	2.1212	1.0974	3.4985	2.1466	2.1466	3.6178	2.2961		4.2788	3.8634	3.8634	2.4588	2.5084	3.0703	2.4588	2.5084	3.0703
H10	2.6015	2.1605	3.5332	1.0928	4.1420	4.1420	2.3773	3.6859	4.2788		1.7685	1.7685	5.1997	4.2318	3.9418	5.1997	4.2318	3.9418
H11	3.2178	2.1729	2.9007	1.0947	3.5785	2.8836	3.4921	4.1523	3.8634	1.7685		1.7641	4.4685	4.1159	3.2052	3.9234	3.0454	2.3817
H12	3.2178	2.1729	2.9007	1.0947	2.8836	3.5785	3.4921	4.1523	3.8634	1.7685	1.7641		3.9234	3.0454	2.3817	4.4685	4.1159	3.2052
H13	4.4317	3.4931	2.1814	4.1943	1.0945	2.7925	5.4149	4.4963	2.4588	5.1997	4.4685	3.9234		1.7737	1.7682	2.5930	3.7965	3.1447
H14	3.4940	2.7626	2.1876	3.4377	1.0938	3.5010	4.3144	3.6895	2.5084	4.2318	4.1159	3.0454	1.7737		1.7738	3.7965	4.3452	3.8050
H15	4.0785	2.8743	2.1946	2.9331	1.0943	2.7992	4.8508	4.5613	3.0703	3.9418	3.2052	2.3817	1.7682	1.7738		3.1447	3.8050	2.6079
H16	4.4317	3.4931	2.1814	4.1943	2.7925	1.0945	5.4149	4.4963	2.4588	5.1997	3.9234	4.4685	2.5930	3.7965	3.1447		1.7737	1.7682
H17	3.4940	2.7626	2.1876	3.4377	3.5010	1.0938	4.3144	3.6895	2.5084	4.2318	3.0454	4.1159	3.7965	4.3452	3.8050	1.7737		1.7738
H18	4.0785	2.8743	2.1946	2.9331	2.7992	1.0943	4.8508	4.5613	3.0703	3.9418	2.3817	3.2052	3.1447	3.8050	2.6079	1.7682	1.7738

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	120.946	C1	C2	C4	121.274
C2	C1	H7	122.064	C2	C1	H8	121.862
C2	C3	C5	112.131	C2	C3	C6	112.131
C2	C3	H9	106.597	C2	C4	H10	110.596
C2	C4	H11	111.467	C2	C4	H12	111.467
C3	C2	C4	117.780	C3	C5	H13	110.257
C3	C5	H14	110.783	C3	C5	H15	111.313
C3	C6	H16	110.257	C3	C6	H17	110.783
C3	C6	H18	111.313	C5	C3	C6	110.852
C5	C3	H9	107.404	C6	C3	H9	107.404
H7	C1	H8	116.074	H10	C4	H11	107.890
H10	C4	H12	107.890	H11	C4	H12	107.362
H13	C5	H14	108.294	H13	C5	H15	107.771
H14	C5	H15	108.313	H16	C6	H17	108.294
H16	C6	H18	107.771	H17	C6	H18	108.313

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/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: CID/6-31G

States and conformations

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