CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-235.329408
Energy at 298.15K	-235.320470
HF Energy	-234.174319
Nuclear repulsion energy	243.738956

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3382	3382	26.98
2	A'	3308	3308	15.28
3	A'	3274	3274	32.85
4	A'	3261	3261	64.69
5	A'	3255	3255	98.47
6	A'	3200	3200	3.84
7	A'	3191	3191	46.12
8	A'	3186	3186	11.64
9	A'	1874	1874	16.89
10	A'	1649	1649	3.86
11	A'	1644	1644	6.67
12	A'	1633	1633	8.54
13	A'	1589	1589	2.26
14	A'	1559	1559	1.57
15	A'	1550	1550	4.03
16	A'	1467	1467	7.00
17	A'	1418	1418	0.46
18	A'	1292	1292	3.15
19	A'	1208	1208	8.52
20	A'	1096	1096	0.80
21	A'	1043	1043	0.24
22	A'	959	959	0.74
23	A'	773	773	0.66
24	A'	556	556	0.78
25	A'	478	478	1.23
26	A'	354	354	0.16
27	A'	297	297	0.42
28	A'	276	276	0.10
29	A"	3258	3258	14.03
30	A"	3250	3250	25.07
31	A"	3240	3240	29.37
32	A"	3183	3183	31.26
33	A"	1637	1637	0.35
34	A"	1625	1625	0.80
35	A"	1618	1618	6.39
36	A"	1538	1538	3.54
37	A"	1469	1469	1.91
38	A"	1219	1219	2.73
39	A"	1160	1160	0.70
40	A"	1038	1038	36.62
41	A"	1035	1035	9.19
42	A"	1002	1002	0.15
43	A"	805	805	0.61
44	A"	599	599	6.49
45	A"	282	282	0.04
46	A"	231	231	0.27
47	A"	182	182	0.07
48	A"	41	41	0.10

Unscaled Zero Point Vibrational Energy (zpe) 38590.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38590.7 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 CBS-Q

A	B	C
0.14706	0.08313	0.08211

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

Geometric Data calculated at CBS-Q

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	-1.807	0.000
C2	-0.065	-0.823	0.000
C3	-0.514	0.633	0.000
C4	1.421	-1.113	0.000
C5	-0.065	1.382	1.265
C6	-0.065	1.382	-1.265
H7	-0.652	-2.844	0.000
H8	-2.014	-1.617	0.000
H9	-1.603	0.624	0.000
H10	1.607	-2.183	0.000
H11	1.911	-0.690	-0.875
H12	1.911	-0.690	0.875
H13	-0.499	2.380	1.289
H14	-0.381	0.858	2.165
H15	1.017	1.497	1.305
H16	-0.499	2.380	-1.289
H17	-0.381	0.858	-2.165
H18	1.017	1.497	-1.305

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3244	2.4786	2.4712	3.5434	3.5434	1.0794	1.0794	2.5163	2.5853	3.1942	3.1942	4.4044	3.4802	4.0613	4.4044	3.4802	4.0613
C2	1.3244		1.5236	1.5136	2.5421	2.5421	2.1050	2.1045	2.1115	2.1552	2.1647	2.1647	3.4799	2.7587	2.8733	3.4799	2.7587	2.8733
C3	2.4786	1.5236		2.6065	1.5377	1.5377	3.4798	2.7037	1.0887	3.5257	2.8978	2.8978	2.1713	2.1807	2.1898	2.1713	2.1807	2.1898
C4	2.4712	1.5136	2.6065		3.1676	3.1676	2.7006	3.4712	3.4871	1.0862	1.0888	1.0888	4.1894	3.4374	2.9464	4.1894	3.4374	2.9464
C5	3.5434	2.5421	1.5377	3.1676		2.5306	4.4505	3.7939	2.1315	4.1360	3.5747	2.8892	1.0889	1.0882	1.0884	2.7764	3.4845	2.7910
C6	3.5434	2.5421	1.5377	3.1676	2.5306		4.4505	3.7939	2.1315	4.1360	2.8892	3.5747	2.7764	3.4845	2.7910	1.0889	1.0882	1.0884
H7	1.0794	2.1050	3.4798	2.7006	4.4505	4.4505		1.8329	3.5956	2.3535	3.4604	3.4604	5.3833	4.2969	4.8308	5.3833	4.2969	4.8308
H8	1.0794	2.1045	2.7037	3.4712	3.7939	3.7939	1.8329		2.2778	3.6644	4.1262	4.1262	4.4648	3.6711	4.5372	4.4648	3.6711	4.5372
H9	2.5163	2.1115	1.0887	3.4871	2.1315	2.1315	3.5956	2.2778		4.2639	3.8520	3.8520	2.4428	2.4972	3.0547	2.4428	2.4972	3.0547
H10	2.5853	2.1552	3.5257	1.0862	4.1360	4.1360	2.3535	3.6644	4.2639		1.7575	1.7575	5.1886	4.2289	3.9495	5.1886	4.2289	3.9495
H11	3.1942	2.1647	2.8978	1.0888	3.5747	2.8892	3.4604	4.1262	3.8520	1.7575		1.7510	4.4628	4.1096	3.2153	3.9247	3.0508	2.4016
H12	3.1942	2.1647	2.8978	1.0888	2.8892	3.5747	3.4604	4.1262	3.8520	1.7575	1.7510		3.9247	3.0508	2.4016	4.4628	4.1096	3.2153
H13	4.4044	3.4799	2.1713	4.1894	1.0889	2.7764	5.3833	4.4648	2.4428	5.1886	4.4628	3.9247		1.7609	1.7543	2.5776	3.7764	3.1313
H14	3.4802	2.7587	2.1807	3.4374	1.0882	3.4845	4.2969	3.6711	2.4972	4.2289	4.1096	3.0508	1.7609		1.7612	3.7764	4.3299	3.7951
H15	4.0613	2.8733	2.1898	2.9464	1.0884	2.7910	4.8308	4.5372	3.0547	3.9495	3.2153	2.4016	1.7543	1.7612		3.1313	3.7951	2.6101
H16	4.4044	3.4799	2.1713	4.1894	2.7764	1.0889	5.3833	4.4648	2.4428	5.1886	3.9247	4.4628	2.5776	3.7764	3.1313		1.7609	1.7543
H17	3.4802	2.7587	2.1807	3.4374	3.4845	1.0882	4.2969	3.6711	2.4972	4.2289	3.0508	4.1096	3.7764	4.3299	3.7951	1.7609		1.7612
H18	4.0613	2.8733	2.1898	2.9464	2.7910	1.0884	4.8308	4.5372	3.0547	3.9495	2.4016	3.2153	3.1313	3.7951	2.6101	1.7543	1.7612

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	120.826	C1	C2	C4	120.946
C2	C1	H7	121.917	C2	C1	H8	121.876
C2	C3	C5	112.281	C2	C3	C6	112.281
C2	C3	H9	106.667	C2	C4	H10	110.919
C2	C4	H11	111.528	C2	C4	H12	111.528
C3	C2	C4	118.229	C3	C5	H13	110.353
C3	C5	H14	111.135	C3	C5	H15	111.854
C3	C6	H16	110.353	C3	C6	H17	111.135
C3	C6	H18	111.854	C5	C3	C6	110.749
C5	C3	H9	107.259	C6	C3	H9	107.259
H7	C1	H8	116.208	H10	C4	H11	107.813
H10	C4	H12	107.813	H11	C4	H12	107.042
H13	C5	H14	107.958	H13	C5	H15	107.354
H14	C5	H15	108.021	H16	C6	H17	107.958
H16	C6	H18	107.354	H17	C6	H18	108.021

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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