CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-235.299598
Energy at 298.15K	-235.311887
HF Energy	-234.260117
Nuclear repulsion energy	244.826427

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3101	13.29
2	A'	3173	3012	11.20
3	A'	3168	3008	15.86
4	A'	3160	3001	20.66
5	A'	3154	2995	54.64
6	A'	3074	2919	9.79
7	A'	3070	2915	25.02
8	A'	3065	2911	13.02
9	A'	1703	1617	11.10
10	A'	1525	1448	6.49
11	A'	1519	1443	8.36
12	A'	1506	1430	12.09
13	A'	1460	1386	1.01
14	A'	1415	1343	4.24
15	A'	1409	1338	7.95
16	A'	1343	1275	2.02
17	A'	1321	1254	0.21
18	A'	1196	1136	1.46
19	A'	1113	1057	8.42
20	A'	1008	957	1.40
21	A'	982	933	0.76
22	A'	918	872	1.48
23	A'	746	708	1.15
24	A'	518	492	0.90
25	A'	437	415	0.94
26	A'	328	311	0.16
27	A'	281	267	0.31
28	A'	260	247	0.17
29	A"	3159	3000	10.91
30	A"	3152	2993	2.11
31	A"	3141	2982	15.89
32	A"	3065	2910	22.62
33	A"	1512	1436	0.22
34	A"	1501	1425	1.16
35	A"	1490	1415	8.42
36	A"	1393	1322	6.72
37	A"	1345	1277	1.72
38	A"	1141	1084	2.71
39	A"	1067	1013	0.01
40	A"	975	925	0.15
41	A"	931	884	3.54
42	A"	919	873	35.46
43	A"	749	711	0.72
44	A"	549	522	8.03
45	A"	266	252	0.07
46	A"	206	196	0.40
47	A"	170	162	0.13
48	A"	24	22	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36436.5 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 34596.5 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 MP2/cc-pVTZ

A	B	C
0.14908	0.08425	0.08320

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.751	-1.063	0.000
C2	-0.474	-0.661	0.000
C3	-0.126	0.807	0.000
C4	0.654	-1.653	0.000
C5	0.654	1.201	1.255
C6	0.654	1.201	-1.255
H7	-2.010	-2.113	0.000
H8	-2.562	-0.347	0.000
H9	-1.070	1.358	0.000
H10	0.271	-2.671	0.000
H11	1.290	-1.530	-0.877
H12	1.290	-1.530	0.877
H13	0.816	2.279	1.277
H14	0.116	0.917	2.158
H15	1.632	0.722	1.274
H16	0.816	2.279	-1.277
H17	0.116	0.917	-2.158
H18	1.632	0.722	-1.274

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3381	2.4770	2.4756	3.5331	3.5331	1.0816	1.0818	2.5146	2.5830	3.1983	3.1983	4.4032	3.4726	4.0313	4.4032	3.4726	4.0313
C2	1.3381		1.5086	1.5020	2.5130	2.5130	2.1137	2.1108	2.1047	2.1438	2.1528	2.1528	3.4554	2.7375	2.8235	3.4554	2.7375	2.8235
C3	2.4770	1.5086		2.5804	1.5290	1.5290	3.4750	2.6950	1.0927	3.5007	2.8693	2.8693	2.1647	2.1743	2.1732	2.1647	2.1743	2.1732
C4	2.4756	1.5020	2.5804		3.1179	3.1179	2.7033	3.4703	3.4690	1.0880	1.0904	1.0904	4.1373	3.3983	2.8668	4.1373	3.3983	2.8668
C5	3.5331	2.5130	1.5290	3.1179		2.5092	4.4335	3.7829	2.1376	4.0888	3.5223	2.8293	1.0900	1.0893	1.0900	2.7564	3.4665	2.7536
C6	3.5331	2.5130	1.5290	3.1179	2.5092		4.4335	3.7829	2.1376	4.0888	2.8293	3.5223	2.7564	3.4665	2.7536	1.0900	1.0893	1.0900
H7	1.0816	2.1137	3.4750	2.7033	4.4335	4.4335		1.8500	3.5958	2.3482	3.4638	3.4638	5.3767	4.2843	4.7880	5.3767	4.2843	4.7880
H8	1.0818	2.1108	2.6950	3.4703	3.7829	3.7829	1.8500		2.2652	3.6637	4.1229	4.1229	4.4650	3.6636	4.5115	4.4650	3.6636	4.5115
H9	2.5146	2.1047	1.0927	3.4690	2.1376	2.1376	3.5958	2.2652		4.2461	3.8305	3.8305	2.4570	2.5015	3.0545	2.4570	2.5015	3.0545
H10	2.5830	2.1438	3.5007	1.0880	4.0888	4.0888	2.3482	3.6637	4.2461		1.7637	1.7637	5.1413	4.1896	3.8714	5.1413	4.1896	3.8714
H11	3.1983	2.1528	2.8693	1.0904	3.5223	2.8293	3.4638	4.1229	3.8305	1.7637		1.7543	4.4012	4.0711	3.1325	3.8587	3.0003	2.3113
H12	3.1983	2.1528	2.8693	1.0904	2.8293	3.5223	3.4638	4.1229	3.8305	1.7637	1.7543		3.8587	3.0003	2.3113	4.4012	4.0711	3.1325
H13	4.4032	3.4554	2.1647	4.1373	1.0900	2.7564	5.3767	4.4650	2.4570	5.1413	4.4012	3.8587		1.7671	1.7584	2.5543	3.7613	3.0986
H14	3.4726	2.7375	2.1743	3.3983	1.0893	3.4665	4.2843	3.6636	2.5015	4.1896	4.0711	3.0003	1.7671		1.7660	3.7613	4.3160	3.7573
H15	4.0313	2.8235	2.1732	2.8668	1.0900	2.7536	4.7880	4.5115	3.0545	3.8714	3.1325	2.3113	1.7584	1.7660		3.0986	3.7573	2.5483
H16	4.4032	3.4554	2.1647	4.1373	2.7564	1.0900	5.3767	4.4650	2.4570	5.1413	3.8587	4.4012	2.5543	3.7613	3.0986		1.7671	1.7584
H17	3.4726	2.7375	2.1743	3.3983	3.4665	1.0893	4.2843	3.6636	2.5015	4.1896	3.0003	4.0711	3.7613	4.3160	3.7573	1.7671		1.7660
H18	4.0313	2.8235	2.1732	2.8668	2.7536	1.0900	4.7880	4.5115	3.0545	3.8714	2.3113	3.1325	3.0986	3.7573	2.5483	1.7584	1.7660

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	120.824	C1	C2	C4	121.189
C2	C1	H7	121.372	C2	C1	H8	121.080
C2	C3	C5	111.638	C2	C3	C6	111.638
C2	C3	H9	106.927	C2	C4	H10	110.716
C2	C4	H11	111.299	C2	C4	H12	111.299
C3	C2	C4	117.987	C3	C5	H13	110.366
C3	C5	H14	111.168	C3	C5	H15	111.038
C3	C6	H16	110.366	C3	C6	H17	111.168
C3	C6	H18	111.038	C5	C3	C6	110.275
C5	C3	H9	108.089	C6	C3	H9	108.089
H7	C1	H8	117.548	H10	C4	H11	108.127
H10	C4	H12	108.127	H11	C4	H12	107.116
H13	C5	H14	108.354	H13	C5	H15	107.532
H14	C5	H15	108.260	H16	C6	H17	108.354
H16	C6	H18	107.532	H17	C6	H18	108.260

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/cc-pVTZ

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/cc-pVTZ

States and conformations

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