CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-235.141447
Energy at 298.15K	-235.153784
HF Energy	-234.199687
Nuclear repulsion energy	243.426011

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 QCISD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3110	22.24
2	A'	3203	3028	13.11
3	A'	3183	3010	28.74
4	A'	3174	3000	34.87
5	A'	3168	2995	83.88
6	A'	3095	2926	19.89
7	A'	3088	2920	25.12
8	A'	3088	2919	20.12
9	A'	1738	1643	13.76
10	A'	1555	1470	1.94
11	A'	1552	1467	11.72
12	A'	1542	1458	9.61
13	A'	1496	1415	1.13
14	A'	1466	1386	3.11
15	A'	1459	1379	5.80
16	A'	1382	1306	4.14
17	A'	1347	1273	0.44
18	A'	1224	1158	1.41
19	A'	1138	1076	5.53
20	A'	1033	976	0.66
21	A'	996	942	0.35
22	A'	926	876	0.90
23	A'	747	706	0.59
24	A'	530	501	0.57
25	A'	447	423	1.02
26	A'	336	318	0.12
27	A'	285	269	0.30
28	A'	261	246	0.13
29	A"	3172	2999	12.16
30	A"	3165	2992	11.29
31	A"	3156	2984	21.47
32	A"	3086	2917	30.95
33	A"	1544	1460	0.04
34	A"	1532	1448	1.65
35	A"	1524	1440	7.68
36	A"	1444	1365	5.32
37	A"	1382	1306	2.10
38	A"	1160	1096	3.63
39	A"	1087	1027	0.41
40	A"	992	938	0.02
41	A"	950	899	0.35
42	A"	910	861	46.62
43	A"	745	705	0.95
44	A"	554	523	8.76
45	A"	267	253	0.08
46	A"	210	198	0.53
47	A"	166	157	0.21
48	A"	29	27	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36909.5 cm^-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 34894.2 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 QCISD/6-31+G**

A	B	C
0.14731	0.08303	0.08204

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

Geometric Data calculated at QCISD/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.959	-1.819	0.000
C2	-0.063	-0.818	0.000
C3	-0.518	0.632	0.000
C4	1.423	-1.096	0.000
C5	-0.063	1.378	1.263
C6	-0.063	1.378	-1.263
H7	-0.652	-2.858	0.000
H8	-2.025	-1.623	0.000
H9	-1.613	0.619	0.000
H10	1.613	-2.170	0.000
H11	1.908	-0.667	-0.880
H12	1.908	-0.667	0.880
H13	-0.494	2.382	1.285
H14	-0.378	0.850	2.165
H15	1.024	1.485	1.291
H16	-0.494	2.382	-1.285
H17	-0.378	0.850	-2.165
H18	1.024	1.485	-1.291

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3441	2.4908	2.4896	3.5528	3.5528	1.0836	1.0836	2.5244	2.5963	3.2132	3.2132	4.4178	3.4859	4.0648	4.4178	3.4859	4.0648
C2	1.3441		1.5198	1.5119	2.5333	2.5333	2.1242	2.1212	2.1139	2.1536	2.1637	2.1637	3.4749	2.7513	2.8555	3.4749	2.7513	2.8555
C3	2.4908	1.5198		2.5994	1.5360	1.5360	3.4932	2.7127	1.0953	3.5208	2.8894	2.8894	2.1711	2.1808	2.1851	2.1711	2.1808	2.1851
C4	2.4896	1.5119	2.5994		3.1508	3.1508	2.7226	3.4882	3.4876	1.0904	1.0927	1.0927	4.1745	3.4239	2.9143	4.1745	3.4239	2.9143
C5	3.5528	2.5333	1.5360	3.1508		2.5263	4.4600	3.8020	2.1392	4.1226	3.5580	2.8660	1.0926	1.0920	1.0927	2.7726	3.4833	2.7783
C6	3.5528	2.5333	1.5360	3.1508	2.5263		4.4600	3.8020	2.1392	4.1226	2.8660	3.5580	2.7726	3.4833	2.7783	1.0926	1.0920	1.0927
H7	1.0836	2.1242	3.4932	2.7226	4.4600	4.4600		1.8464	3.6077	2.3678	3.4834	3.4834	5.3979	4.3031	4.8320	5.3979	4.3031	4.8320
H8	1.0836	2.1212	2.7127	3.4882	3.8020	3.8020	1.8464		2.2799	3.6790	4.1424	4.1424	4.4764	3.6768	4.5421	4.4764	3.6768	4.5421
H9	2.5244	2.1139	1.0953	3.4876	2.1392	2.1392	3.6077	2.2799		4.2650	3.8508	3.8508	2.4520	2.5036	3.0619	2.4520	2.5036	3.0619
H10	2.5963	2.1536	3.5208	1.0904	4.1226	4.1226	2.3678	3.6790	4.2650		1.7667	1.7667	5.1782	4.2162	3.9215	5.1782	4.2162	3.9215
H11	3.2132	2.1637	2.8894	1.0927	3.5580	2.8660	3.4834	4.1424	3.8508	1.7667		1.7596	4.4443	4.0990	3.1824	3.9025	3.0300	2.3628
H12	3.2132	2.1637	2.8894	1.0927	2.8660	3.5580	3.4834	4.1424	3.8508	1.7667	1.7596		3.9025	3.0300	2.3628	4.4443	4.0990	3.1824
H13	4.4178	3.4749	2.1711	4.1745	1.0926	2.7726	5.3979	4.4764	2.4520	5.1782	4.4443	3.9025		1.7705	1.7631	2.5704	3.7771	3.1221
H14	3.4859	2.7513	2.1808	3.4239	1.0920	3.4833	4.3031	3.6768	2.5036	4.2162	4.0990	3.0300	1.7705		1.7704	3.7771	4.3308	3.7842
H15	4.0648	2.8555	2.1851	2.9143	1.0927	2.7783	4.8320	4.5421	3.0619	3.9215	3.1824	2.3628	1.7631	1.7704		3.1221	3.7842	2.5829
H16	4.4178	3.4749	2.1711	4.1745	2.7726	1.0926	5.3979	4.4764	2.4520	5.1782	3.9025	4.4443	2.5704	3.7771	3.1221		1.7705	1.7631
H17	3.4859	2.7513	2.1808	3.4239	3.4833	1.0920	4.3031	3.6768	2.5036	4.2162	3.0300	4.0990	3.7771	4.3308	3.7842	1.7705		1.7704
H18	4.0648	2.8555	2.1851	2.9143	2.7783	1.0927	4.8320	4.5421	3.0619	3.9215	2.3628	3.1824	3.1221	3.7842	2.5829	1.7631	1.7704

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	120.733	C1	C2	C4	121.209
C2	C1	H7	121.717	C2	C1	H8	121.426
C2	C3	C5	111.994	C2	C3	C6	111.994
C2	C3	H9	106.739	C2	C4	H10	110.660
C2	C4	H11	111.332	C2	C4	H12	111.332
C3	C2	C4	118.058	C3	C5	H13	110.225
C3	C5	H14	111.038	C3	C5	H15	111.336
C3	C6	H16	110.225	C3	C6	H17	111.038
C3	C6	H18	111.336	C5	C3	C6	110.646
C5	C3	H9	107.595	C6	C3	H9	107.595
H7	C1	H8	116.856	H10	C4	H11	108.052
H10	C4	H12	108.052	H11	C4	H12	107.256
H13	C5	H14	108.280	H13	C5	H15	107.571
H14	C5	H15	108.267	H16	C6	H17	108.280
H16	C6	H18	107.571	H17	C6	H18	108.267

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31+G**

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: QCISD/6-31+G**

States and conformations

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