CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-235.129110
Energy at 298.15K	-235.141393
HF Energy	-234.193247
Nuclear repulsion energy	242.015445

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 QCISD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3119	19.00
2	A'	3160	3031	11.49
3	A'	3151	3023	22.01
4	A'	3140	3012	31.57
5	A'	3133	3006	71.36
6	A'	3060	2936	3.74
7	A'	3056	2932	37.91
8	A'	3051	2927	15.01
9	A'	1731	1660	9.71
10	A'	1510	1449	3.86
11	A'	1503	1442	7.59
12	A'	1493	1432	9.67
13	A'	1457	1398	1.26
14	A'	1424	1366	1.69
15	A'	1418	1361	3.38
16	A'	1355	1300	3.56
17	A'	1325	1272	0.85
18	A'	1199	1150	1.71
19	A'	1115	1070	6.76
20	A'	1008	967	1.32
21	A'	984	944	0.34
22	A'	919	882	1.11
23	A'	742	712	0.74
24	A'	520	499	0.80
25	A'	438	421	0.95
26	A'	330	317	0.12
27	A'	280	268	0.32
28	A'	264	253	0.11
29	A"	3138	3010	10.08
30	A"	3131	3004	14.70
31	A"	3123	2996	17.56
32	A"	3049	2925	26.06
33	A"	1497	1436	0.33
34	A"	1486	1425	0.68
35	A"	1478	1418	6.60
36	A"	1404	1347	3.47
37	A"	1353	1298	2.55
38	A"	1149	1102	2.66
39	A"	1064	1020	0.01
40	A"	975	936	0.18
41	A"	928	891	1.33
42	A"	916	878	30.90
43	A"	737	707	0.54
44	A"	548	526	6.81
45	A"	268	257	0.04
46	A"	212	204	0.33
47	A"	167	161	0.17
48	A"	24	23	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36330.8 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 34855.8 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 QCISD/cc-pVDZ

A	B	C
0.14591	0.08228	0.08126

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.962	-1.829	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	-2.880	0.000
H8	-2.042	-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		1.3503	2.5033	2.5000	3.5682	3.5682	1.0972	1.0972	2.5404	2.6132	3.2340	3.2340	4.4482	3.5041	4.0838	4.4482	3.5041	4.0838
C2	1.3503		1.5272	1.5176	2.5430	2.5430	2.1396	2.1374	2.1300	2.1710	2.1791	2.1791	3.4987	2.7682	2.8678	3.4987	2.7682	2.8678
C3	2.5033	1.5272		2.6099	1.5412	1.5412	3.5174	2.7284	1.1076	3.5448	2.9042	2.9042	2.1880	2.1964	2.2003	2.1880	2.1964	2.2003
C4	2.5000	1.5176	2.6099		3.1614	3.1614	2.7350	3.5107	3.5091	1.1034	1.1059	1.1059	4.1972	3.4434	2.9197	4.1972	3.4434	2.9197
C5	3.5682	2.5430	1.5412	3.1614		2.5345	4.4856	3.8213	2.1531	4.1462	3.5732	2.8739	1.1059	1.1053	1.1061	2.7864	3.5041	2.7939
C6	3.5682	2.5430	1.5412	3.1614	2.5345		4.4856	3.8213	2.1531	4.1462	2.8739	3.5732	2.7864	3.5041	2.7939	1.1059	1.1053	1.1061
H7	1.0972	2.1396	3.5174	2.7350	4.4856	4.4856		1.8722	3.6374	2.3775	3.5068	3.5068	5.4394	4.3306	4.8568	5.4394	4.3306	4.8568
H8	1.0972	2.1374	2.7284	3.5107	3.8213	3.8213	1.8722		2.2905	3.7096	4.1738	4.1738	4.5083	3.6965	4.5697	4.5083	3.6965	4.5697
H9	2.5404	2.1300	1.1076	3.5091	2.1531	2.1531	3.6374	2.2905		4.2986	3.8775	3.8775	2.4744	2.5214	3.0892	2.4744	2.5214	3.0892
H10	2.6132	2.1710	3.5448	1.1034	4.1462	4.1462	2.3775	3.7096	4.2986		1.7874	1.7874	5.2149	4.2459	3.9383	5.2149	4.2459	3.9383
H11	3.2340	2.1791	2.9042	1.1059	3.5732	2.8739	3.5068	4.1738	3.8775	1.7874		1.7789	4.4679	4.1276	3.1910	3.9206	3.0456	2.3585
H12	3.2340	2.1791	2.9042	1.1059	2.8739	3.5732	3.5068	4.1738	3.8775	1.7874	1.7789		3.9206	3.0456	2.3585	4.4679	4.1276	3.1910
H13	4.4482	3.4987	2.1880	4.1972	1.1059	2.7864	5.4394	4.5083	2.4744	5.2149	4.4679	3.9206		1.7911	1.7834	2.5807	3.8036	3.1437
H14	3.5041	2.7682	2.1964	3.4434	1.1053	3.5041	4.3306	3.6965	2.5214	4.2459	4.1276	3.0456	1.7911		1.7907	3.8036	4.3628	3.8128
H15	4.0838	2.8678	2.2003	2.9197	1.1061	2.7939	4.8568	4.5697	3.0892	3.9383	3.1910	2.3585	1.7834	1.7907		3.1437	3.8128	2.5971
H16	4.4482	3.4987	2.1880	4.1972	2.7864	1.1059	5.4394	4.5083	2.4744	5.2149	3.9206	4.4679	2.5807	3.8036	3.1437		1.7911	1.7834
H17	3.5041	2.7682	2.1964	3.4434	3.5041	1.1053	4.3306	3.6965	2.5214	4.2459	3.0456	4.1276	3.8036	4.3628	3.8128	1.7911		1.7907
H18	4.0838	2.8678	2.2003	2.9197	2.7939	1.1061	4.8568	4.5697	3.0892	3.9383	2.3585	3.1910	3.1437	3.8128	2.5971	1.7834	1.7907

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	120.786	C1	C2	C4	121.206
C2	C1	H7	121.556	C2	C1	H8	121.336
C2	C3	C5	111.946	C2	C3	C6	111.946
C2	C3	H9	106.802	C2	C4	H10	110.867
C2	C4	H11	111.357	C2	C4	H12	111.357
C3	C2	C4	118.007	C3	C5	H13	110.414
C3	C5	H14	111.111	C3	C5	H15	111.373
C3	C6	H16	110.414	C3	C6	H17	111.111
C3	C6	H18	111.373	C5	C3	C6	110.620
C5	C3	H9	107.631	C6	C3	H9	107.631
H7	C1	H8	117.108	H10	C4	H11	108.007
H10	C4	H12	108.007	H11	C4	H12	107.072
H13	C5	H14	108.196	H13	C5	H15	107.462
H14	C5	H15	108.146	H16	C6	H17	108.196
H16	C6	H18	107.462	H17	C6	H18	108.146

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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