CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-234.704851
Energy at 298.15K	-234.717147
HF Energy	-234.081171
Nuclear repulsion energy	240.760469

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 CCD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3068	28.07
2	A'	3119	2993	14.04
3	A'	3096	2970	53.52
4	A'	3091	2966	2.89
5	A'	3088	2963	91.68
6	A'	3016	2894	24.73
7	A'	3011	2889	12.22
8	A'	2988	2867	22.08
9	A'	1721	1651	3.09
10	A'	1563	1500	1.71
11	A'	1562	1498	13.54
12	A'	1554	1491	7.03
13	A'	1499	1438	1.32
14	A'	1477	1417	5.99
15	A'	1470	1410	7.13
16	A'	1385	1328	1.70
17	A'	1337	1283	0.46
18	A'	1230	1180	2.02
19	A'	1144	1098	9.84
20	A'	1044	1001	1.28
21	A'	983	943	0.22
22	A'	908	871	1.09
23	A'	729	699	0.80
24	A'	534	512	1.11
25	A'	453	434	0.48
26	A'	337	324	0.17
27	A'	283	272	0.19
28	A'	249	239	0.13
29	A"	3091	2966	15.01
30	A"	3085	2960	8.68
31	A"	3073	2948	30.08
32	A"	3011	2889	26.22
33	A"	1555	1492	0.04
34	A"	1544	1482	0.99
35	A"	1536	1474	8.58
36	A"	1455	1396	5.44
37	A"	1390	1333	2.02
38	A"	1154	1107	2.39
39	A"	1103	1058	0.93
40	A"	992	952	0.01
41	A"	957	919	1.05
42	A"	923	886	42.36
43	A"	737	707	0.66
44	A"	559	537	7.14
45	A"	265	254	0.09
46	A"	213	204	0.35
47	A"	159	152	0.14
48	A"	23	22	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36445.1 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 34969.1 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 CCD/6-31G

A	B	C
0.14396	0.08108	0.08029

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

Geometric Data calculated at CCD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.967	-1.838	0.000
C2	-0.064	-0.829	0.000
C3	-0.519	0.640	0.000
C4	1.439	-1.108	0.000
C5	-0.064	1.395	1.281
C6	-0.064	1.395	-1.281
H7	-0.663	-2.889	0.000
H8	-2.044	-1.649	0.000
H9	-1.627	0.626	0.000
H10	1.628	-2.193	0.000
H11	1.930	-0.677	-0.890
H12	1.930	-0.677	0.890
H13	-0.501	2.408	1.303
H14	-0.388	0.856	2.187
H15	1.034	1.499	1.313
H16	-0.501	2.408	-1.303
H17	-0.388	0.856	-2.187
H18	1.034	1.499	-1.313

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3538	2.5176	2.5136	3.5927	3.5927	1.0941	1.0941	2.5507	2.6190	3.2450	3.2450	4.4656	3.5177	4.1061	4.4656	3.5177	4.1061
C2	1.3538		1.5375	1.5284	2.5665	2.5665	2.1455	2.1433	2.1350	2.1739	2.1890	2.1890	3.5166	2.7796	2.8892	3.5166	2.7796	2.8892
C3	2.5176	1.5375		2.6244	1.5554	1.5554	3.5317	2.7502	1.1074	3.5551	2.9201	2.9201	2.1967	2.2016	2.2077	2.1967	2.2016	2.2077
C4	2.5136	1.5284	2.6244		3.1880	3.1880	2.7551	3.5247	3.5216	1.1021	1.1038	1.1038	4.2216	3.4607	2.9465	4.2216	3.4607	2.9465
C5	3.5927	2.5665	1.5554	3.1880		2.5624	4.5115	3.8507	2.1621	4.1692	3.6035	2.9027	1.1034	1.1028	1.1033	2.8102	3.5248	2.8186
C6	3.5927	2.5665	1.5554	3.1880	2.5624		4.5115	3.8507	2.1621	4.1692	2.9027	3.6035	2.8102	3.5248	2.8186	1.1034	1.1028	1.1033
H7	1.0941	2.1455	3.5317	2.7551	4.5115	4.5115		1.8562	3.6446	2.3946	3.5226	3.5226	5.4573	4.3455	4.8844	5.4573	4.3455	4.8844
H8	1.0941	2.1433	2.7502	3.5247	3.8507	3.8507	1.8562		2.3129	3.7127	4.1872	4.1872	4.5318	3.7148	4.5943	4.5318	3.7148	4.5943
H9	2.5507	2.1350	1.1074	3.5216	2.1621	2.1621	3.6446	2.3129		4.3062	3.8912	3.8912	2.4780	2.5238	3.0925	2.4780	2.5238	3.0925
H10	2.6190	2.1739	3.5551	1.1021	4.1692	4.1692	2.3946	3.7127	4.3062		1.7836	1.7836	5.2350	4.2600	3.9636	5.2350	4.2600	3.9636
H11	3.2450	2.1890	2.9201	1.1038	3.6035	2.9027	3.5226	4.1872	3.8912	1.7836		1.7794	4.4990	4.1464	3.2235	3.9500	3.0674	2.3915
H12	3.2450	2.1890	2.9201	1.1038	2.9027	3.6035	3.5226	4.1872	3.8912	1.7836	1.7794		3.9500	3.0674	2.3915	4.4990	4.1464	3.2235
H13	4.4656	3.5166	2.1967	4.2216	1.1034	2.8102	5.4573	4.5318	2.4780	5.2350	4.4990	3.9500		1.7894	1.7841	2.6069	3.8216	3.1666
H14	3.5177	2.7796	2.2016	3.4607	1.1028	3.5248	4.3455	3.7148	2.5238	4.2600	4.1464	3.0674	1.7894		1.7889	3.8216	4.3740	3.8319
H15	4.1061	2.8892	2.2077	2.9465	1.1033	2.8186	4.8844	4.5943	3.0925	3.9636	3.2235	2.3915	1.7841	1.7889		3.1666	3.8319	2.6254
H16	4.4656	3.5166	2.1967	4.2216	2.8102	1.1034	5.4573	4.5318	2.4780	5.2350	3.9500	4.4990	2.6069	3.8216	3.1666		1.7894	1.7841
H17	3.5177	2.7796	2.2016	3.4607	3.5248	1.1028	4.3455	3.7148	2.5238	4.2600	3.0674	4.1464	3.8216	4.3740	3.8319	1.7894		1.7889
H18	4.1061	2.8892	2.2077	2.9465	2.8186	1.1033	4.8844	4.5943	3.0925	3.9636	2.3915	3.2235	3.1666	3.8319	2.6254	1.7841	1.7889

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	120.966	C1	C2	C4	121.296
C2	C1	H7	122.089	C2	C1	H8	121.865
C2	C3	C5	112.158	C2	C3	C6	112.158
C2	C3	H9	106.511	C2	C4	H10	110.419
C2	C4	H11	111.514	C2	C4	H12	111.514
C3	C2	C4	117.739	C3	C5	H13	110.266
C3	C5	H14	110.683	C3	C5	H15	111.136
C3	C6	H16	110.266	C3	C6	H17	110.683
C3	C6	H18	111.136	C5	C3	C6	110.917
C5	C3	H9	107.381	C6	C3	H9	107.381
H7	C1	H8	116.046	H10	C4	H11	107.905
H10	C4	H12	107.905	H11	C4	H12	107.419
H13	C5	H14	108.401	H13	C5	H15	107.894
H14	C5	H15	108.363	H16	C6	H17	108.401
H16	C6	H18	107.894	H17	C6	H18	108.363

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/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: CCD/6-31G

States and conformations

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