CCCBDB calculation results Page

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

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-234.935920
Energy at 298.15K	-234.948456
HF Energy	-234.218527
Nuclear repulsion energy	244.555115

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 CID/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3330	3094	22.40
2	A'	3248	3018	13.26
3	A'	3233	3004	27.01
4	A'	3222	2994	44.79
5	A'	3216	2988	82.36
6	A'	3155	2931	3.26
7	A'	3148	2925	36.57
8	A'	3142	2919	12.87
9	A'	1810	1682	16.45
10	A'	1596	1482	6.81
11	A'	1592	1479	10.96
12	A'	1578	1466	14.13
13	A'	1532	1423	2.40
14	A'	1508	1401	6.18
15	A'	1499	1393	7.08
16	A'	1420	1320	3.55
17	A'	1384	1286	0.19
18	A'	1258	1169	2.32
19	A'	1170	1087	9.52
20	A'	1061	986	1.22
21	A'	1022	950	0.32
22	A'	952	884	1.17
23	A'	768	713	0.83
24	A'	545	507	0.99
25	A'	465	432	0.83
26	A'	347	323	0.15
27	A'	294	273	0.34
28	A'	272	253	0.15
29	A"	3220	2992	9.62
30	A"	3213	2985	19.08
31	A"	3204	2976	20.98
32	A"	3139	2916	26.70
33	A"	1584	1471	0.35
34	A"	1571	1459	2.37
35	A"	1563	1452	10.43
36	A"	1487	1382	8.96
37	A"	1423	1322	0.86
38	A"	1193	1109	3.24
39	A"	1121	1042	0.09
40	A"	1017	945	0.05
41	A"	977	908	7.43
42	A"	964	896	42.90
43	A"	778	723	0.86
44	A"	581	540	9.52
45	A"	281	261	0.09
46	A"	221	205	0.53
47	A"	170	158	0.13
48	A"	22	20	0.14

Unscaled Zero Point Vibrational Energy (zpe) 37747.7 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 35071.4 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 CID/6-311G*

A	B	C
0.14865	0.08374	0.08288

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

Geometric Data calculated at CID/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-1.808	0.000
C2	-0.064	-0.817	0.000
C3	-0.517	0.629	0.000
C4	1.417	-1.092	0.000
C5	-0.064	1.371	1.259
C6	-0.064	1.371	-1.259
H7	-0.643	-2.844	0.000
H8	-2.011	-1.619	0.000
H9	-1.607	0.618	0.000
H10	1.614	-2.160	0.000
H11	1.901	-0.663	-0.875
H12	1.901	-0.663	0.875
H13	-0.502	2.367	1.291
H14	-0.369	0.841	2.158
H15	1.017	1.491	1.287
H16	-0.502	2.367	-1.291
H17	-0.369	0.841	-2.158
H18	1.017	1.491	-1.287

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3275	2.4745	2.4705	3.5315	3.5315	1.0800	1.0799	2.5137	2.5856	3.1923	3.1923	4.3926	3.4655	4.0495	4.3926	3.4655	4.0495
C2	1.3275		1.5154	1.5062	2.5245	2.5245	2.1076	2.1056	2.1071	2.1490	2.1566	2.1566	3.4636	2.7387	2.8553	3.4636	2.7387	2.8553
C3	2.4745	1.5154		2.5888	1.5300	1.5300	3.4750	2.6990	1.0900	3.5097	2.8781	2.8781	2.1651	2.1737	2.1802	2.1651	2.1737	2.1802
C4	2.4705	1.5062	2.5888		3.1377	3.1377	2.7037	3.4681	3.4739	1.0858	1.0883	1.0883	4.1608	3.4034	2.9135	4.1608	3.4034	2.9135
C5	3.5315	2.5245	1.5300	3.1377		2.5177	4.4368	3.7837	2.1291	4.1070	3.5434	2.8544	1.0883	1.0875	1.0879	2.7720	3.4713	2.7685
C6	3.5315	2.5245	1.5300	3.1377	2.5177		4.4368	3.7837	2.1291	4.1070	2.8544	3.5434	2.7720	3.4713	2.7685	1.0883	1.0875	1.0879
H7	1.0800	2.1076	3.4750	2.7037	4.4368	4.4368		1.8365	3.5935	2.3578	3.4626	3.4626	5.3702	4.2791	4.8168	5.3702	4.2791	4.8168
H8	1.0799	2.1056	2.6990	3.4681	3.7837	3.7837	1.8365		2.2730	3.6649	4.1210	4.1210	4.4534	3.6615	4.5273	4.4534	3.6615	4.5273
H9	2.5137	2.1071	1.0900	3.4739	2.1291	2.1291	3.5935	2.2730		4.2532	3.8359	3.8359	2.4388	2.4982	3.0504	2.4388	2.4982	3.0504
H10	2.5856	2.1490	3.5097	1.0858	4.1070	4.1070	2.3578	3.6649	4.2532		1.7572	1.7572	5.1608	4.1945	3.9168	5.1608	4.1945	3.9168
H11	3.1923	2.1566	2.8781	1.0883	3.5434	2.8544	3.4626	4.1210	3.8359	1.7572		1.7508	4.4327	4.0765	3.1780	3.8896	3.0101	2.3648
H12	3.1923	2.1566	2.8781	1.0883	2.8544	3.5434	3.4626	4.1210	3.8359	1.7572	1.7508		3.8896	3.0101	2.3648	4.4327	4.0765	3.1780
H13	4.3926	3.4636	2.1651	4.1608	1.0883	2.7720	5.3702	4.4534	2.4388	5.1608	4.4327	3.8896		1.7604	1.7532	2.5815	3.7738	3.1176
H14	3.4655	2.7387	2.1737	3.4034	1.0875	3.4713	4.2791	3.6615	2.4982	4.1945	4.0765	3.0101	1.7604		1.7611	3.7738	4.3164	3.7700
H15	4.0495	2.8553	2.1802	2.9135	1.0879	2.7685	4.8168	4.5273	3.0504	3.9168	3.1780	2.3648	1.7532	1.7611		3.1176	3.7700	2.5743
H16	4.3926	3.4636	2.1651	4.1608	2.7720	1.0883	5.3702	4.4534	2.4388	5.1608	3.8896	4.4327	2.5815	3.7738	3.1176		1.7604	1.7532
H17	3.4655	2.7387	2.1737	3.4034	3.4713	1.0875	4.2791	3.6615	2.4982	4.1945	3.0101	4.0765	3.7738	4.3164	3.7700	1.7604		1.7611
H18	4.0495	2.8553	2.1802	2.9135	2.7685	1.0879	4.8168	4.5273	3.0504	3.9168	2.3648	3.1780	3.1176	3.7700	2.5743	1.7532	1.7611

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	120.873	C1	C2	C4	121.213
C2	C1	H7	121.860	C2	C1	H8	121.657
C2	C3	C5	111.985	C2	C3	C6	111.985
C2	C3	H9	106.813	C2	C4	H10	110.971
C2	C4	H11	111.436	C2	C4	H12	111.436
C3	C2	C4	117.914	C3	C5	H13	110.425
C3	C5	H14	111.157	C3	C5	H15	111.660
C3	C6	H16	110.425	C3	C6	H17	111.157
C3	C6	H18	111.660	C5	C3	C6	110.725
C5	C3	H9	107.524	C6	C3	H9	107.524
H7	C1	H8	116.483	H10	C4	H11	107.854
H10	C4	H12	107.854	H11	C4	H12	107.101
H13	C5	H14	108.004	H13	C5	H15	107.337
H14	C5	H15	108.098	H16	C6	H17	108.004
H16	C6	H18	107.337	H17	C6	H18	108.098

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/6-311G*

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: CID/6-311G*

States and conformations

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