CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-235.047263
Energy at 298.15K
HF Energy	-234.217292
Nuclear repulsion energy	243.816103

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3102	17.97
2	A'	3171	3013	34.94
3	A'	3169	3011	5.99
4	A'	3164	3007	20.10
5	A'	3157	3001	63.00
6	A'	3075	2922	1.44
7	A'	3073	2920	35.44
8	A'	3068	2916	14.03
9	A'	1705	1621	8.74
10	A'	1549	1472	9.27
11	A'	1546	1469	11.91
12	A'	1530	1454	13.56
13	A'	1472	1399	2.13
14	A'	1450	1378	8.69
15	A'	1441	1369	9.38
16	A'	1361	1294	1.87
17	A'	1332	1266	0.18
18	A'	1215	1154	1.96
19	A'	1126	1070	10.87
20	A'	1021	970	1.56
21	A'	991	941	0.44
22	A'	926	880	1.59
23	A'	749	711	1.09
24	A'	528	501	1.14
25	A'	446	424	0.66
26	A'	336	319	0.18
27	A'	288	273	0.21
28	A'	267	254	0.25
29	A"	3164	3007	9.09
30	A"	3155	2998	7.91
31	A"	3145	2989	18.87
32	A"	3068	2915	24.01
33	A"	1537	1461	0.22
34	A"	1524	1448	3.48
35	A"	1515	1439	11.35
36	A"	1428	1357	10.96
37	A"	1365	1297	1.11
38	A"	1153	1096	3.06
39	A"	1077	1023	0.00
40	A"	987	938	0.16
41	A"	943	896	0.86
42	A"	867	824	47.17
43	A"	744	707	0.73
44	A"	550	522	8.89
45	A"	276	263	0.05
46	A"	207	197	0.55
47	A"	164	155	0.21
48	A"	24i	22i	0.14

Unscaled Zero Point Vibrational Energy (zpe) 36630.4 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 34809.9 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 MP2/6-311G*

A	B	C
0.14765	0.08355	0.08254

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.758	-1.063	0.000
C2	-0.475	-0.664	0.000
C3	-0.121	0.809	0.000
C4	0.656	-1.662	0.000
C5	0.656	1.206	1.261
C6	0.656	1.206	-1.261
H7	-2.029	-2.115	0.000
H8	-2.573	-0.345	0.000
H9	-1.067	1.366	0.000
H10	0.272	-2.684	0.000
H11	1.295	-1.543	-0.880
H12	1.295	-1.543	0.880
H13	0.797	2.291	1.296
H14	0.120	0.902	2.164
H15	1.647	0.745	1.278
H16	0.797	2.291	-1.296
H17	0.120	0.902	-2.164
H18	1.647	0.745	-1.278

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3438	2.4868	2.4871	3.5449	3.5449	1.0863	1.0862	2.5253	2.5977	3.2132	3.2132	4.4112	3.4742	4.0621	4.4112	3.4742	4.0621
C2	1.3438		1.5148	1.5080	2.5231	2.5231	2.1260	2.1223	2.1144	2.1538	2.1629	2.1629	3.4684	2.7366	2.8502	3.4684	2.7366	2.8502
C3	2.4868	1.5148		2.5899	1.5334	1.5334	3.4912	2.7100	1.0977	3.5152	2.8824	2.8824	2.1726	2.1794	2.1830	2.1726	2.1794	2.1830
C4	2.4871	1.5080	2.5899		3.1330	3.1330	2.7224	3.4871	3.4835	1.0923	1.0943	1.0943	4.1622	3.3976	2.9001	4.1622	3.3976	2.9001
C5	3.5449	2.5231	1.5334	3.1330		2.5219	4.4527	3.7976	2.1409	4.1077	3.5424	2.8475	1.0944	1.0935	1.0937	2.7815	3.4801	2.7649
C6	3.5449	2.5231	1.5334	3.1330	2.5219		4.4527	3.7976	2.1409	4.1077	2.8475	3.5424	2.7815	3.4801	2.7649	1.0944	1.0935	1.0937
H7	1.0863	2.1260	3.4912	2.7224	4.4527	4.4527		1.8521	3.6114	2.3694	3.4852	3.4852	5.3924	4.2896	4.8298	5.3924	4.2896	4.8298
H8	1.0862	2.1223	2.7100	3.4871	3.7976	3.7976	1.8521		2.2793	3.6830	4.1435	4.1435	4.4706	3.6727	4.5425	4.4706	3.6727	4.5425
H9	2.5253	2.1144	1.0977	3.4835	2.1409	2.1409	3.6114	2.2793		4.2656	3.8485	3.8485	2.4518	2.5112	3.0638	2.4518	2.5112	3.0638
H10	2.5977	2.1538	3.5152	1.0923	4.1077	4.1077	2.3694	3.6830	4.2656		1.7680	1.7680	5.1680	4.1914	3.9099	5.1680	4.1914	3.9099
H11	3.2132	2.1629	2.8824	1.0943	3.5424	2.8475	3.4852	4.1435	3.8485	1.7680		1.7608	4.4362	4.0774	3.1651	3.8877	3.0006	2.3485
H12	3.2132	2.1629	2.8824	1.0943	2.8475	3.5424	3.4852	4.1435	3.8485	1.7680	1.7608		3.8877	3.0006	2.3485	4.4362	4.0774	3.1651
H13	4.4112	3.4684	2.1726	4.1622	1.0944	2.7815	5.3924	4.4706	2.4518	5.1680	4.4362	3.8877		1.7722	1.7642	2.5930	3.7899	3.1213
H14	3.4742	2.7366	2.1794	3.3976	1.0935	3.4801	4.2896	3.6727	2.5112	4.1914	4.0774	3.0006	1.7722		1.7728	3.7899	4.3281	3.7696
H15	4.0621	2.8502	2.1830	2.9001	1.0937	2.7649	4.8298	4.5425	3.0638	3.9099	3.1651	2.3485	1.7642	1.7728		3.1213	3.7696	2.5570
H16	4.4112	3.4684	2.1726	4.1622	2.7815	1.0944	5.3924	4.4706	2.4518	5.1680	3.8877	4.4362	2.5930	3.7899	3.1213		1.7722	1.7642
H17	3.4742	2.7366	2.1794	3.3976	3.4801	1.0935	4.2896	3.6727	2.5112	4.1914	3.0006	4.0774	3.7899	4.3281	3.7696	1.7722		1.7728
H18	4.0621	2.8502	2.1830	2.9001	2.7649	1.0937	4.8298	4.5425	3.0638	3.9099	2.3485	3.1651	3.1213	3.7696	2.5570	1.7642	1.7728

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	120.787	C1	C2	C4	121.296
C2	C1	H7	121.690	C2	C1	H8	121.340
C2	C3	C5	111.733	C2	C3	C6	111.733
C2	C3	H9	106.980	C2	C4	H10	110.831
C2	C4	H11	111.444	C2	C4	H12	111.444
C3	C2	C4	117.917	C3	C5	H13	110.422
C3	C5	H14	111.019	C3	C5	H15	111.296
C3	C6	H16	110.422	C3	C6	H17	111.019
C3	C6	H18	111.296	C5	C3	C6	110.639
C5	C3	H9	107.762	C6	C3	H9	107.762
H7	C1	H8	116.970	H10	C4	H11	107.906
H10	C4	H12	107.906	H11	C4	H12	107.129
H13	C5	H14	108.198	H13	C5	H15	107.472
H14	C5	H15	108.303	H16	C6	H17	108.198
H16	C6	H18	107.472	H17	C6	H18	108.303

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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