CCCBDB calculation results Page

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

Energy calculated at MP4=FULL/6-311G**

	hartrees
Energy at 0K	-235.362883
Energy at 298.15K	-235.375128
HF Energy	-234.234545
Nuclear repulsion energy	243.124990

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 MP4=FULL/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3231	3106
2	A'	3142	3021
3	A'	3132	3011
4	A'	3124	3004
5	A'	3118	2998
6	A'	3043	2926
7	A'	3038	2921
8	A'	3037	2920
9	A'	1688	1623
10	A'	1520	1462
11	A'	1517	1458
12	A'	1503	1445
13	A'	1454	1398
14	A'	1428	1373
15	A'	1419	1364
16	A'	1349	1297
17	A'	1315	1264
18	A'	1202	1156
19	A'	1114	1071
20	A'	1006	968
21	A'	978	940
22	A'	913	878
23	A'	738	710
24	A'	518	498
25	A'	434	418
26	A'	329	316
27	A'	280	269
28	A'	263	253
29	A"	3122	3002
30	A"	3115	2995
31	A"	3105	2985
32	A"	3035	2919
33	A"	1510	1452
34	A"	1497	1439
35	A"	1489	1432
36	A"	1408	1354
37	A"	1353	1301
38	A"	1143	1099
39	A"	1067	1026
40	A"	976	938
41	A"	934	898
42	A"	871	838
43	A"	735	707
44	A"	544	523
45	A"	266	256
46	A"	204	196
47	A"	164	158
48	A"	25	24

Unscaled Zero Point Vibrational Energy (zpe) 36197.1 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 34803.5 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 MP4=FULL/6-311G**

A	B	C
0.14687	0.08309	0.08207

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

Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.764	-1.067	0.000
C2	-0.477	-0.666	0.000
C3	-0.122	0.812	0.000
C4	0.658	-1.666	0.000
C5	0.658	1.210	1.264
C6	0.658	1.210	-1.264
H7	-2.031	-2.122	0.000
H8	-2.579	-0.345	0.000
H9	-1.070	1.370	0.000
H10	0.270	-2.691	0.000
H11	1.297	-1.543	-0.884
H12	1.297	-1.543	0.884
H13	0.810	2.297	1.293
H14	0.114	0.912	2.170
H15	1.647	0.734	1.284
H16	0.810	2.297	-1.293
H17	0.114	0.912	-2.170
H18	1.647	0.734	-1.284

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3474	2.4947	2.4948	3.5560	3.5560	1.0891	1.0890	2.5333	2.6029	3.2213	3.2213	4.4281	3.4856	4.0650	4.4281	3.4856	4.0650
C2	1.3474		1.5195	1.5134	2.5307	2.5307	2.1301	2.1261	2.1203	2.1590	2.1678	2.1678	3.4791	2.7471	2.8497	3.4791	2.7471	2.8497
C3	2.4947	1.5195		2.5979	1.5380	1.5380	3.5007	2.7157	1.1007	3.5248	2.8875	2.8875	2.1784	2.1849	2.1874	2.1784	2.1849	2.1874
C4	2.4948	1.5134	2.5979		3.1417	3.1417	2.7278	3.4965	3.4938	1.0959	1.0981	1.0981	4.1714	3.4134	2.8962	4.1714	3.4134	2.8962
C5	3.5560	2.5307	1.5380	3.1417		2.5289	4.4648	3.8071	2.1476	4.1190	3.5497	2.8508	1.0980	1.0972	1.0978	2.7828	3.4897	2.7750
C6	3.5560	2.5307	1.5380	3.1417	2.5289		4.4648	3.8071	2.1476	4.1190	2.8508	3.5497	2.7828	3.4897	2.7750	1.0980	1.0972	1.0978
H7	1.0891	2.1301	3.5007	2.7278	4.4648	4.4648		1.8600	3.6221	2.3707	3.4925	3.4925	5.4105	4.3033	4.8310	5.4105	4.3033	4.8310
H8	1.0890	2.1261	2.7157	3.4965	3.8071	3.8071	1.8600		2.2839	3.6909	4.1523	4.1523	4.4872	3.6798	4.5468	4.4872	3.6798	4.5468
H9	2.5333	2.1203	1.1007	3.4938	2.1476	2.1476	3.6221	2.2839		4.2767	3.8562	3.8562	2.4631	2.5142	3.0724	2.4631	2.5142	3.0724
H10	2.6029	2.1590	3.5248	1.0959	4.1190	4.1190	2.3707	3.6909	4.2767		1.7767	1.7767	5.1810	4.2089	3.9085	5.1810	4.2089	3.9085
H11	3.2213	2.1678	2.8875	1.0981	3.5497	2.8508	3.4925	4.1523	3.8562	1.7767		1.7687	4.4404	4.0928	3.1633	3.8915	3.0126	2.3374
H12	3.2213	2.1678	2.8875	1.0981	2.8508	3.5497	3.4925	4.1523	3.8562	1.7767	1.7687		3.8915	3.0126	2.3374	4.4404	4.0928	3.1633
H13	4.4281	3.4791	2.1784	4.1714	1.0980	2.7828	5.4105	4.4872	2.4631	5.1810	4.4404	3.8915		1.7807	1.7731	2.5856	3.7935	3.1281
H14	3.4856	2.7471	2.1849	3.4134	1.0972	3.4897	4.3033	3.6798	2.5142	4.2089	4.0928	3.0126	1.7807		1.7792	3.7935	4.3395	3.7831
H15	4.0650	2.8497	2.1874	2.8962	1.0978	2.7750	4.8310	4.5468	3.0724	3.9085	3.1633	2.3374	1.7731	1.7792		3.1281	3.7831	2.5685
H16	4.4281	3.4791	2.1784	4.1714	2.7828	1.0980	5.4105	4.4872	2.4631	5.1810	3.8915	4.4404	2.5856	3.7935	3.1281		1.7807	1.7731
H17	3.4856	2.7471	2.1849	3.4134	3.4897	1.0972	4.3033	3.6798	2.5142	4.2089	3.0126	4.0928	3.7935	4.3395	3.7831	1.7807		1.7792
H18	4.0650	2.8497	2.1874	2.8962	2.7750	1.0978	4.8310	4.5468	3.0724	3.9085	2.3374	3.1633	3.1281	3.7831	2.5685	1.7731	1.7792

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	120.842	C1	C2	C4	121.290
C2	C1	H7	121.549	C2	C1	H8	121.165
C2	C3	C5	111.728	C2	C3	C6	111.728
C2	C3	H9	106.951	C2	C4	H10	110.658
C2	C4	H11	111.225	C2	C4	H12	111.225
C3	C2	C4	117.867	C3	C5	H13	110.342
C3	C5	H14	110.905	C3	C5	H15	111.072
C3	C6	H16	110.342	C3	C6	H17	110.905
C3	C6	H18	111.072	C5	C3	C6	110.597
C5	C3	H9	107.805	C6	C3	H9	107.805
H7	C1	H8	117.286	H10	C4	H11	108.153
H10	C4	H12	108.153	H11	C4	H12	107.281
H13	C5	H14	108.418	H13	C5	H15	107.696
H14	C5	H15	108.299	H16	C6	H17	108.418
H16	C6	H18	107.696	H17	C6	H18	108.299

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP4=FULL/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: MP4=FULL/6-311G**

States and conformations

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