CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-235.088547
Energy at 298.15K	-235.100932
HF Energy	-234.195433
Nuclear repulsion energy	244.563122

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=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3330	3111	17.21
2	A'	3232	3020	19.87
3	A'	3229	3017	19.71
4	A'	3225	3013	13.76
5	A'	3219	3008	61.09
6	A'	3126	2921	20.51
7	A'	3122	2917	7.42
8	A'	3119	2915	22.26
9	A'	1742	1628	5.11
10	A'	1572	1469	4.80
11	A'	1567	1465	7.29
12	A'	1555	1453	7.34
13	A'	1503	1405	1.27
14	A'	1469	1372	2.49
15	A'	1460	1364	5.51
16	A'	1385	1294	2.75
17	A'	1350	1262	0.55
18	A'	1231	1151	1.79
19	A'	1142	1067	9.20
20	A'	1035	967	1.23
21	A'	1004	939	0.44
22	A'	935	874	1.36
23	A'	756	707	1.00
24	A'	530	495	1.03
25	A'	447	418	0.84
26	A'	336	314	0.19
27	A'	287	268	0.18
28	A'	273	255	0.25
29	A"	3225	3013	10.71
30	A"	3217	3006	5.92
31	A"	3205	2995	20.12
32	A"	3122	2917	21.74
33	A"	1561	1458	0.17
34	A"	1549	1447	0.81
35	A"	1537	1437	6.94
36	A"	1446	1351	3.91
37	A"	1387	1296	1.81
38	A"	1171	1094	1.94
39	A"	1096	1025	0.04
40	A"	1000	934	0.15
41	A"	955	892	0.82
42	A"	915	855	36.73
43	A"	760	710	0.49
44	A"	555	519	5.90
45	A"	278	260	0.01
46	A"	215	201	0.29
47	A"	171	160	0.21
48	A"	22	21	0.09

Unscaled Zero Point Vibrational Energy (zpe) 37282.9 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 34837.2 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=FULL/6-31G**

A	B	C
0.14862	0.08396	0.08295

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.752	-1.061	0.000
C2	-0.472	-0.663	0.000
C3	-0.120	0.806	0.000
C4	0.653	-1.660	0.000
C5	0.653	1.205	1.257
C6	0.653	1.205	-1.257
H7	-2.020	-2.108	0.000
H8	-2.563	-0.346	0.000
H9	-1.062	1.361	0.000
H10	0.267	-2.677	0.000
H11	1.290	-1.542	-0.877
H12	1.290	-1.542	0.877
H13	0.810	2.283	1.282
H14	0.111	0.918	2.156
H15	1.633	0.730	1.284
H16	0.810	2.283	-1.282
H17	0.111	0.918	-2.156
H18	1.633	0.730	-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		1.3401	2.4797	2.4788	3.5355	3.5355	1.0810	1.0809	2.5178	2.5866	3.2020	3.2020	4.4029	3.4687	4.0385	4.4029	3.4687	4.0385
C2	1.3401		1.5107	1.5036	2.5174	2.5174	2.1177	2.1147	2.1078	2.1456	2.1556	2.1556	3.4591	2.7362	2.8316	3.4591	2.7362	2.8316
C3	2.4797	1.5107		2.5844	1.5289	1.5289	3.4790	2.7014	1.0933	3.5045	2.8758	2.8758	2.1654	2.1713	2.1737	2.1654	2.1713	2.1737
C4	2.4788	1.5036	2.5844		3.1288	3.1288	2.7110	3.4743	3.4737	1.0877	1.0896	1.0896	4.1491	3.4040	2.8840	4.1491	3.4040	2.8840
C5	3.5355	2.5174	1.5289	3.1288		2.5145	4.4390	3.7858	2.1324	4.0987	3.5364	2.8457	1.0894	1.0887	1.0890	2.7632	3.4683	2.7642
C6	3.5355	2.5174	1.5289	3.1288	2.5145		4.4390	3.7858	2.1324	4.0987	2.8457	3.5364	2.7632	3.4683	2.7642	1.0894	1.0887	1.0890
H7	1.0810	2.1177	3.4790	2.7110	4.4390	4.4390		1.8433	3.5985	2.3577	3.4707	3.4707	5.3789	4.2830	4.8005	5.3789	4.2830	4.8005
H8	1.0809	2.1147	2.7014	3.4743	3.7858	3.7858	1.8433		2.2731	3.6667	4.1284	4.1284	4.4645	3.6600	4.5178	4.4645	3.6600	4.5178
H9	2.5178	2.1078	1.0933	3.4737	2.1324	2.1324	3.5985	2.2731		4.2509	3.8375	3.8375	2.4490	2.4941	3.0508	2.4490	2.4941	3.0508
H10	2.5866	2.1456	3.5045	1.0877	4.0987	4.0987	2.3577	3.6667	4.2509		1.7609	1.7609	5.1515	4.1945	3.8880	5.1515	4.1945	3.8880
H11	3.2020	2.1556	2.8758	1.0896	3.5364	2.8457	3.4707	4.1284	3.8375	1.7609		1.7530	4.4185	4.0790	3.1536	3.8765	3.0131	2.3335
H12	3.2020	2.1556	2.8758	1.0896	2.8457	3.5364	3.4707	4.1284	3.8375	1.7609	1.7530		3.8765	3.0131	2.3335	4.4185	4.0790	3.1536
H13	4.4029	3.4591	2.1654	4.1491	1.0894	2.7632	5.3789	4.4645	2.4490	5.1515	4.4185	3.8765		1.7654	1.7578	2.5645	3.7650	3.1101
H14	3.4687	2.7362	2.1713	3.4040	1.0887	3.4683	4.2830	3.6600	2.4941	4.1945	4.0790	3.0131	1.7654		1.7646	3.7650	4.3124	3.7661
H15	4.0385	2.8316	2.1737	2.8840	1.0890	2.7642	4.8005	4.5178	3.0508	3.8880	3.1536	2.3335	1.7578	1.7646		3.1101	3.7661	2.5670
H16	4.4029	3.4591	2.1654	4.1491	2.7632	1.0894	5.3789	4.4645	2.4490	5.1515	3.8765	4.4185	2.5645	3.7650	3.1101		1.7654	1.7578
H17	3.4687	2.7362	2.1713	3.4040	3.4683	1.0887	4.2830	3.6600	2.4941	4.1945	3.0131	4.0790	3.7650	4.3124	3.7661	1.7654		1.7646
H18	4.0385	2.8316	2.1737	2.8840	2.7642	1.0890	4.8005	4.5178	3.0508	3.8880	2.3335	3.1536	3.1101	3.7661	2.5670	1.7578	1.7646

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	120.758	C1	C2	C4	121.199
C2	C1	H7	121.646	C2	C1	H8	121.358
C2	C3	C5	111.822	C2	C3	C6	111.822
C2	C3	H9	106.991	C2	C4	H10	110.761
C2	C4	H11	111.448	C2	C4	H12	111.448
C3	C2	C4	118.043	C3	C5	H13	110.463
C3	C5	H14	110.979	C3	C5	H15	111.144
C3	C6	H16	110.463	C3	C6	H17	110.979
C3	C6	H18	111.144	C5	C3	C6	110.634
C5	C3	H9	107.662	C6	C3	H9	107.662
H7	C1	H8	116.996	H10	C4	H11	107.948
H10	C4	H12	107.948	H11	C4	H12	107.110
H13	C5	H14	108.296	H13	C5	H15	107.592
H14	C5	H15	108.247	H16	C6	H17	108.296
H16	C6	H18	107.592	H17	C6	H18	108.247

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=FULL/6-31G**

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

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