CCCBDB calculation results Page

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

Energy calculated at CCSD/cc-pVDZ

	hartrees
Energy at 0K	-235.128126
Energy at 298.15K	-235.140413
HF Energy	-234.193308
Nuclear repulsion energy	242.042492

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3081	18.71
2	A'	3162	2995	11.83
3	A'	3153	2987	21.53
4	A'	3142	2976	31.24
5	A'	3135	2970	70.76
6	A'	3062	2901	3.75
7	A'	3058	2897	37.52
8	A'	3053	2893	14.73
9	A'	1734	1643	8.94
10	A'	1511	1431	3.85
11	A'	1504	1424	7.71
12	A'	1493	1414	9.78
13	A'	1458	1381	1.29
14	A'	1424	1349	1.75
15	A'	1419	1344	3.37
16	A'	1356	1285	3.42
17	A'	1326	1256	0.81
18	A'	1200	1136	1.69
19	A'	1116	1057	6.83
20	A'	1008	955	1.36
21	A'	985	933	0.33
22	A'	920	871	1.14
23	A'	743	704	0.74
24	A'	521	493	0.80
25	A'	439	416	0.94
26	A'	330	313	0.12
27	A'	280	265	0.32
28	A'	264	250	0.10
29	A"	3140	2974	10.21
30	A"	3133	2968	14.11
31	A"	3125	2960	17.58
32	A"	3052	2891	25.73
33	A"	1497	1418	0.33
34	A"	1486	1408	0.67
35	A"	1478	1400	6.67
36	A"	1405	1331	3.54
37	A"	1353	1282	2.51
38	A"	1149	1089	2.65
39	A"	1064	1008	0.01
40	A"	976	924	0.18
41	A"	929	880	1.72
42	A"	918	869	30.46
43	A"	737	699	0.55
44	A"	549	520	6.88
45	A"	268	254	0.04
46	A"	212	201	0.34
47	A"	167	159	0.17
48	A"	24	23	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36353.8 cm^-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 34438.0 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/cc-pVDZ

A	B	C
0.14594	0.08229	0.08128

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

Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.962	-1.828	0.000
C2	-0.063	-0.821	0.000
C3	-0.521	0.635	0.000
C4	1.429	-1.099	0.000
C5	-0.063	1.383	1.267
C6	-0.063	1.383	-1.267
H7	-0.647	-2.879	0.000
H8	-2.041	-1.630	0.000
H9	-1.629	0.623	0.000
H10	1.626	-2.185	0.000
H11	1.920	-0.662	-0.889
H12	1.920	-0.662	0.889
H13	-0.493	2.402	1.290
H14	-0.385	0.852	2.181
H15	1.038	1.486	1.299
H16	-0.493	2.402	-1.290
H17	-0.385	0.852	-2.181
H18	1.038	1.486	-1.299

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3498	2.5027	2.4994	3.5676	3.5676	1.0971	1.0971	2.5399	2.6127	3.2333	3.2333	4.4474	3.5034	4.0831	4.4474	3.5034	4.0831
C2	1.3498		1.5271	1.5174	2.5429	2.5429	2.1391	2.1368	2.1297	2.1708	2.1789	2.1789	3.4984	2.7679	2.8677	3.4984	2.7679	2.8677
C3	2.5027	1.5271		2.6098	1.5411	1.5411	3.5168	2.7278	1.1074	3.5446	2.9040	2.9040	2.1878	2.1961	2.2001	2.1878	2.1961	2.2001
C4	2.4994	1.5174	2.6098		3.1613	3.1613	2.7344	3.5101	3.5088	1.1032	1.1058	1.1058	4.1970	3.4431	2.9197	4.1970	3.4431	2.9197
C5	3.5676	2.5429	1.5411	3.1613		2.5344	4.4850	3.8206	2.1529	4.1460	3.5731	2.8739	1.1058	1.1052	1.1060	2.7862	3.5039	2.7938
C6	3.5676	2.5429	1.5411	3.1613	2.5344		4.4850	3.8206	2.1529	4.1460	2.8739	3.5731	2.7862	3.5039	2.7938	1.1058	1.1052	1.1060
H7	1.0971	2.1391	3.5168	2.7344	4.4850	4.4850		1.8719	3.6367	2.3770	3.5062	3.5062	5.4386	4.3299	4.8562	5.4386	4.3299	4.8562
H8	1.0971	2.1368	2.7278	3.5101	3.8206	3.8206	1.8719		2.2899	3.7090	4.1731	4.1731	4.5075	3.6958	4.5690	4.5075	3.6958	4.5690
H9	2.5399	2.1297	1.1074	3.5088	2.1529	2.1529	3.6367	2.2899		4.2982	3.8772	3.8772	2.4741	2.5211	3.0888	2.4741	2.5211	3.0888
H10	2.6127	2.1708	3.5446	1.1032	4.1460	4.1460	2.3770	3.7090	4.2982		1.7872	1.7872	5.2145	4.2455	3.9382	5.2145	4.2455	3.9382
H11	3.2333	2.1789	2.9040	1.1058	3.5731	2.8739	3.5062	4.1731	3.8772	1.7872		1.7787	4.4677	4.1273	3.1910	3.9205	3.0455	2.3586
H12	3.2333	2.1789	2.9040	1.1058	2.8739	3.5731	3.5062	4.1731	3.8772	1.7872	1.7787		3.9205	3.0455	2.3586	4.4677	4.1273	3.1910
H13	4.4474	3.4984	2.1878	4.1970	1.1058	2.7862	5.4386	4.5075	2.4741	5.2145	4.4677	3.9205		1.7910	1.7833	2.5806	3.8033	3.1436
H14	3.5034	2.7679	2.1961	3.4431	1.1052	3.5039	4.3299	3.6958	2.5211	4.2455	4.1273	3.0455	1.7910		1.7905	3.8033	4.3624	3.8125
H15	4.0831	2.8677	2.2001	2.9197	1.1060	2.7938	4.8562	4.5690	3.0888	3.9382	3.1910	2.3586	1.7833	1.7905		3.1436	3.8125	2.5971
H16	4.4474	3.4984	2.1878	4.1970	2.7862	1.1058	5.4386	4.5075	2.4741	5.2145	3.9205	4.4677	2.5806	3.8033	3.1436		1.7910	1.7833
H17	3.5034	2.7679	2.1961	3.4431	3.5039	1.1052	4.3299	3.6958	2.5211	4.2455	3.0455	4.1273	3.8033	4.3624	3.8125	1.7910		1.7905
H18	4.0831	2.8677	2.2001	2.9197	2.7938	1.1060	4.8562	4.5690	3.0888	3.9382	2.3586	3.1910	3.1436	3.8125	2.5971	1.7833	1.7905

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	120.783	C1	C2	C4	121.208
C2	C1	H7	121.559	C2	C1	H8	121.341
C2	C3	C5	111.948	C2	C3	C6	111.948
C2	C3	H9	106.799	C2	C4	H10	110.864
C2	C4	H11	111.357	C2	C4	H12	111.357
C3	C2	C4	118.009	C3	C5	H13	110.412
C3	C5	H14	111.106	C3	C5	H15	111.374
C3	C6	H16	110.412	C3	C6	H17	111.106
C3	C6	H18	111.374	C5	C3	C6	110.622
C5	C3	H9	107.628	C6	C3	H9	107.628
H7	C1	H8	117.101	H10	C4	H11	108.008
H10	C4	H12	108.008	H11	C4	H12	107.074
H13	C5	H14	108.200	H13	C5	H15	107.464
H14	C5	H15	108.148	H16	C6	H17	108.200
H16	C6	H18	107.464	H17	C6	H18	108.148

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/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/cc-pVDZ

States and conformations

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