CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/cc-pVDZ

	hartrees
Energy at 0K	-235.142796
Energy at 298.15K	-235.155097
HF Energy	-234.193603
Nuclear repulsion energy	242.263036

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 CCSD=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3258	18.51
2	A'	3167	3167	12.06
3	A'	3159	3159	20.82
4	A'	3148	3148	31.01
5	A'	3142	3142	69.85
6	A'	3068	3068	3.95
7	A'	3064	3064	36.99
8	A'	3059	3059	14.85
9	A'	1737	1737	9.07
10	A'	1513	1513	3.91
11	A'	1506	1506	7.84
12	A'	1495	1495	9.95
13	A'	1460	1460	1.27
14	A'	1426	1426	1.87
15	A'	1421	1421	3.44
16	A'	1358	1358	3.38
17	A'	1328	1328	0.78
18	A'	1201	1201	1.68
19	A'	1118	1118	6.91
20	A'	1010	1010	1.38
21	A'	987	987	0.34
22	A'	921	921	1.16
23	A'	744	744	0.76
24	A'	521	521	0.81
25	A'	440	440	0.92
26	A'	331	331	0.12
27	A'	281	281	0.32
28	A'	265	265	0.11
29	A"	3146	3146	9.86
30	A"	3139	3139	14.30
31	A"	3131	3131	17.16
32	A"	3057	3057	25.64
33	A"	1500	1500	0.34
34	A"	1488	1488	0.68
35	A"	1480	1480	6.78
36	A"	1407	1407	3.68
37	A"	1355	1355	2.43
38	A"	1151	1151	2.59
39	A"	1066	1066	0.00
40	A"	977	977	0.18
41	A"	930	930	2.40
42	A"	921	921	29.85
43	A"	739	739	0.54
44	A"	550	550	6.91
45	A"	269	269	0.04
46	A"	213	213	0.34
47	A"	168	168	0.17
48	A"	24	24	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36420.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36420.0 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 CCSD=FULL/cc-pVDZ

A	B	C
0.14620	0.08245	0.08143

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

Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.961	-1.827	0.000
C2	-0.063	-0.821	0.000
C3	-0.521	0.635	0.000
C4	1.427	-1.098	0.000
C5	-0.063	1.382	1.266
C6	-0.063	1.382	-1.266
H7	-0.646	-2.877	0.000
H8	-2.039	-1.629	0.000
H9	-1.627	0.622	0.000
H10	1.625	-2.182	0.000
H11	1.918	-0.661	-0.888
H12	1.918	-0.661	0.888
H13	-0.492	2.400	1.289
H14	-0.385	0.851	2.179
H15	1.036	1.485	1.297
H16	-0.492	2.400	-1.289
H17	-0.385	0.851	-2.179
H18	1.036	1.485	-1.297

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3488	2.5007	2.4974	3.5645	3.5645	1.0961	1.0962	2.5380	2.6109	3.2308	3.2308	4.4438	3.5006	4.0795	4.4438	3.5006	4.0795
C2	1.3488		1.5256	1.5160	2.5403	2.5403	2.1375	2.1353	2.1279	2.1690	2.1769	2.1769	3.4952	2.7655	2.8649	3.4952	2.7655	2.8649
C3	2.5007	1.5256		2.6071	1.5397	1.5397	3.5138	2.7259	1.1064	3.5412	2.9010	2.9010	2.1860	2.1943	2.1982	2.1860	2.1943	2.1982
C4	2.4974	1.5160	2.6071		3.1578	3.1578	2.7325	3.5073	3.5055	1.1022	1.1048	1.1048	4.1925	3.4396	2.9164	4.1925	3.4396	2.9164
C5	3.5645	2.5403	1.5397	3.1578		2.5320	4.4811	3.8177	2.1511	4.1417	3.5691	2.8705	1.1048	1.1042	1.1049	2.7839	3.5008	2.7912
C6	3.5645	2.5403	1.5397	3.1578	2.5320		4.4811	3.8177	2.1511	4.1417	2.8705	3.5691	2.7839	3.5008	2.7912	1.1048	1.1042	1.1049
H7	1.0961	2.1375	3.5138	2.7325	4.4811	4.4811		1.8701	3.6339	2.3758	3.5036	3.5036	5.4340	4.3263	4.8519	5.4340	4.3263	4.8519
H8	1.0962	2.1353	2.7259	3.5073	3.8177	3.8177	1.8701		2.2886	3.7063	4.1697	4.1697	4.5043	3.6932	4.5653	4.5043	3.6932	4.5653
H9	2.5380	2.1279	1.1064	3.5055	2.1511	2.1511	3.6339	2.2886		4.2945	3.8735	3.8735	2.4722	2.5192	3.0861	2.4722	2.5192	3.0861
H10	2.6109	2.1690	3.5412	1.1022	4.1417	4.1417	2.3758	3.7063	4.2945		1.7855	1.7855	5.2093	4.2414	3.9338	5.2093	4.2414	3.9338
H11	3.2308	2.1769	2.9010	1.1048	3.5691	2.8705	3.5036	4.1697	3.8735	1.7855		1.7768	4.4629	4.1230	3.1873	3.9160	3.0421	2.3555
H12	3.2308	2.1769	2.9010	1.1048	2.8705	3.5691	3.5036	4.1697	3.8735	1.7855	1.7768		3.9160	3.0421	2.3555	4.4629	4.1230	3.1873
H13	4.4438	3.4952	2.1860	4.1925	1.1048	2.7839	5.4340	4.5043	2.4722	5.2093	4.4629	3.9160		1.7892	1.7814	2.5788	3.8002	3.1407
H14	3.5006	2.7655	2.1943	3.4396	1.1042	3.5008	4.3263	3.6932	2.5192	4.2414	4.1230	3.0421	1.7892		1.7887	3.8002	4.3587	3.8090
H15	4.0795	2.8649	2.1982	2.9164	1.1049	2.7912	4.8519	4.5653	3.0861	3.9338	3.1873	2.3555	1.7814	1.7887		3.1407	3.8090	2.5946
H16	4.4438	3.4952	2.1860	4.1925	2.7839	1.1048	5.4340	4.5043	2.4722	5.2093	3.9160	4.4629	2.5788	3.8002	3.1407		1.7892	1.7814
H17	3.5006	2.7655	2.1943	3.4396	3.5008	1.1042	4.3263	3.6932	2.5192	4.2414	3.0421	4.1230	3.8002	4.3587	3.8090	1.7892		1.7887
H18	4.0795	2.8649	2.1982	2.9164	2.7912	1.1049	4.8519	4.5653	3.0861	3.9338	2.3555	3.1873	3.1407	3.8090	2.5946	1.7814	1.7887

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	120.789	C1	C2	C4	121.216
C2	C1	H7	121.563	C2	C1	H8	121.351
C2	C3	C5	111.940	C2	C3	C6	111.940
C2	C3	H9	106.812	C2	C4	H10	110.885
C2	C4	H11	111.362	C2	C4	H12	111.362
C3	C2	C4	117.995	C3	C5	H13	110.428
C3	C5	H14	111.120	C3	C5	H15	111.379
C3	C6	H16	110.428	C3	C6	H17	111.120
C3	C6	H18	111.379	C5	C3	C6	110.619
C5	C3	H9	107.632	C6	C3	H9	107.632
H7	C1	H8	117.085	H10	C4	H11	108.000
H10	C4	H12	108.000	H11	C4	H12	107.057
H13	C5	H14	108.191	H13	C5	H15	107.446
H14	C5	H15	108.135	H16	C6	H17	108.191
H16	C6	H18	107.446	H17	C6	H18	108.135

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCSD=FULL/cc-pVDZ

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: CCSD=FULL/cc-pVDZ

States and conformations

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