CCCBDB calculation results Page

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

Energy calculated at MP3/TZVP

	hartrees
Energy at 0K	-235.212749
Energy at 298.15K
HF Energy	-234.253908
Nuclear repulsion energy	244.190718

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 MP3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3067	18.88
2	A'	3196	2989	9.83
3	A'	3174	2968	25.67
4	A'	3163	2958	31.33
5	A'	3158	2954	80.93
6	A'	3097	2896	7.79
7	A'	3086	2886	31.71
8	A'	3081	2881	11.44
9	A'	1751	1637	12.29
10	A'	1542	1442	0.56
11	A'	1537	1438	12.38
12	A'	1528	1429	10.83
13	A'	1489	1393	0.96
14	A'	1457	1363	3.04
15	A'	1449	1355	6.60
16	A'	1379	1290	2.69
17	A'	1340	1253	0.24
18	A'	1223	1144	1.49
19	A'	1138	1064	6.10
20	A'	1030	964	0.94
21	A'	989	925	0.49
22	A'	924	864	1.12
23	A'	749	700	0.70
24	A'	530	495	0.55
25	A'	446	417	1.07
26	A'	336	314	0.13
27	A'	284	266	0.32
28	A'	264	247	0.10
29	A"	3162	2957	15.61
30	A"	3154	2950	1.71
31	A"	3143	2940	24.47
32	A"	3079	2879	24.57
33	A"	1529	1430	0.00
34	A"	1512	1414	2.22
35	A"	1504	1406	7.05
36	A"	1434	1341	5.64
37	A"	1374	1285	1.81
38	A"	1155	1080	4.14
39	A"	1085	1014	0.26
40	A"	988	924	0.01
41	A"	949	888	0.08
42	A"	842	788	42.11
43	A"	749	700	0.53
44	A"	553	517	7.84
45	A"	268	250	0.07
46	A"	197	185	0.51
47	A"	161	150	0.09
48	A"	18i	17i	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36719.2 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 34339.8 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 MP3/TZVP

A	B	C
0.14806	0.08368	0.08274

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

Geometric Data calculated at MP3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.950	-1.812	0.000
C2	-0.064	-0.817	0.000
C3	-0.521	0.628	0.000
C4	1.420	-1.087	0.000
C5	-0.064	1.372	1.261
C6	-0.064	1.372	-1.261
H7	-0.641	-2.849	0.000
H8	-2.015	-1.618	0.000
H9	-1.614	0.614	0.000
H10	1.617	-2.158	0.000
H11	1.902	-0.654	-0.879
H12	1.902	-0.654	0.879
H13	-0.508	2.368	1.295
H14	-0.361	0.832	2.161
H15	1.021	1.492	1.277
H16	-0.508	2.368	-1.295
H17	-0.361	0.832	-2.161
H18	1.021	1.492	-1.277

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3330	2.4780	2.4793	3.5373	3.5373	1.0821	1.0822	2.5148	2.5910	3.2013	3.2013	4.3982	3.4658	4.0544	4.3982	3.4658	4.0544
C2	1.3330		1.5157	1.5085	2.5256	2.5256	2.1128	2.1096	2.1091	2.1506	2.1592	2.1592	3.4663	2.7347	2.8531	3.4663	2.7347	2.8531
C3	2.4780	1.5157		2.5905	1.5334	1.5334	3.4795	2.6980	1.0927	3.5123	2.8786	2.8786	2.1685	2.1766	2.1809	2.1685	2.1766	2.1809
C4	2.4793	1.5085	2.5905		3.1362	3.1362	2.7121	3.4764	3.4780	1.0891	1.0918	1.0918	4.1629	3.3952	2.9056	4.1629	3.3952	2.9056
C5	3.5373	2.5256	1.5334	3.1362		2.5215	4.4428	3.7865	2.1370	4.1078	3.5418	2.8480	1.0913	1.0908	1.0916	2.7786	3.4768	2.7629
C6	3.5373	2.5256	1.5334	3.1362	2.5215		4.4428	3.7865	2.1370	4.1078	2.8480	3.5418	2.7786	3.4768	2.7629	1.0913	1.0908	1.0916
H7	1.0821	2.1128	3.4795	2.7121	4.4428	4.4428		1.8448	3.5967	2.3619	3.4723	3.4723	5.3768	4.2782	4.8210	5.3768	4.2782	4.8210
H8	1.0822	2.1096	2.6980	3.4764	3.7865	3.7865	1.8448		2.2676	3.6725	4.1284	4.1284	4.4537	3.6623	4.5305	4.4537	3.6623	4.5305
H9	2.5148	2.1091	1.0927	3.4780	2.1370	2.1370	3.5967	2.2676		4.2569	3.8388	3.8388	2.4446	2.5074	3.0571	2.4446	2.5074	3.0571
H10	2.5910	2.1506	3.5123	1.0891	4.1078	4.1078	2.3619	3.6725	4.2569		1.7652	1.7652	5.1650	4.1866	3.9130	5.1650	4.1866	3.9130
H11	3.2013	2.1592	2.8786	1.0918	3.5418	2.8480	3.4723	4.1284	3.8388	1.7652		1.7584	4.4344	4.0709	3.1674	3.8872	2.9954	2.3537
H12	3.2013	2.1592	2.8786	1.0918	2.8480	3.5418	3.4723	4.1284	3.8388	1.7652	1.7584		3.8872	2.9954	2.3537	4.4344	4.0709	3.1674
H13	4.3982	3.4663	2.1685	4.1629	1.0913	2.7786	5.3768	4.4537	2.4446	5.1650	4.4344	3.8872		1.7690	1.7622	2.5896	3.7844	3.1179
H14	3.4658	2.7347	2.1766	3.3952	1.0908	3.4768	4.2782	3.6623	2.5074	4.1866	4.0709	2.9954	1.7690		1.7682	3.7844	4.3222	3.7642
H15	4.0544	2.8531	2.1809	2.9056	1.0916	2.7629	4.8210	4.5305	3.0571	3.9130	3.1674	2.3537	1.7622	1.7682		3.1179	3.7642	2.5549
H16	4.3982	3.4663	2.1685	4.1629	2.7786	1.0913	5.3768	4.4537	2.4446	5.1650	3.8872	4.4344	2.5896	3.7844	3.1179		1.7690	1.7622
H17	3.4658	2.7347	2.1766	3.3952	3.4768	1.0908	4.2782	3.6623	2.5074	4.1866	2.9954	4.0709	3.7844	4.3222	3.7642	1.7690		1.7682
H18	4.0544	2.8531	2.1809	2.9056	2.7629	1.0916	4.8210	4.5305	3.0571	3.9130	2.3537	3.1674	3.1179	3.7642	2.5549	1.7622	1.7682

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	120.746	C1	C2	C4	121.383
C2	C1	H7	121.694	C2	C1	H8	121.371
C2	C3	C5	111.852	C2	C3	C6	111.852
C2	C3	H9	106.786	C2	C4	H10	110.736
C2	C4	H11	111.265	C2	C4	H12	111.265
C3	C2	C4	117.871	C3	C5	H13	110.283
C3	C5	H14	110.958	C3	C5	H15	111.255
C3	C6	H16	110.283	C3	C6	H17	110.958
C3	C6	H18	111.255	C5	C3	C6	110.611
C5	C3	H9	107.746	C6	C3	H9	107.746
H7	C1	H8	116.934	H10	C4	H11	108.072
H10	C4	H12	108.072	H11	C4	H12	107.276
H13	C5	H14	108.326	H13	C5	H15	107.667
H14	C5	H15	108.234	H16	C6	H17	108.326
H16	C6	H18	107.667	H17	C6	H18	108.234

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/TZVP

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: MP3/TZVP

States and conformations

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