CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-231.737442
Energy at 298.15K	-231.749371
HF Energy	-231.397077
Nuclear repulsion energy	239.375657

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=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3607	3206	0.89
2	A'	3556	3161	5.43
3	A'	3551	3157	0.27
4	A'	3550	3156	7.59
5	A'	3453	3069	3.67
6	A'	3428	3047	4.56
7	A'	3371	2997	2.68
8	A'	3367	2993	1.93
9	A'	1830	1627	0.47
10	A'	1742	1549	0.38
11	A'	1738	1545	2.51
12	A'	1728	1536	1.04
13	A'	1627	1446	1.41
14	A'	1623	1443	0.01
15	A'	1600	1422	0.52
16	A'	1500	1334	8.56
17	A'	1446	1285	6.85
18	A'	1325	1178	3.00
19	A'	1223	1087	11.07
20	A'	1118	994	1.61
21	A'	1071	952	0.10
22	A'	989	879	0.59
23	A'	786	699	0.59
24	A'	550	489	0.79
25	A'	450	400	0.45
26	A'	341	303	0.11
27	A'	280	249	0.10
28	A'	243	216	0.02
29	A"	3555	3160	0.74
30	A"	3549	3155	1.09
31	A"	3537	3144	2.20
32	A"	3372	2997	3.70
33	A"	1740	1547	0.01
34	A"	1731	1539	0.08
35	A"	1726	1534	1.95
36	A"	1611	1432	0.35
37	A"	1518	1350	6.48
38	A"	1264	1124	1.81
39	A"	1186	1055	0.87
40	A"	1082	962	0.21
41	A"	1042	926	0.63
42	A"	981	872	13.90
43	A"	822	731	0.08
44	A"	570	506	2.26
45	A"	260	231	0.05
46	A"	212	188	0.10
47	A"	148	131	0.05
48	A"	28	25	0.03

Unscaled Zero Point Vibrational Energy (zpe) 40513.6 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 36012.6 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=FULL/STO-3G

A	B	C
0.14248	0.07996	0.07911

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.777	-1.087	0.000
C2	-0.486	-0.684	0.000
C3	-0.127	0.830	0.000
C4	0.667	-1.711	0.000
C5	0.667	1.240	1.287
C6	0.667	1.240	-1.287
H7	-2.050	-2.151	0.000
H8	-2.606	-0.367	0.000
H9	-1.083	1.393	0.000
H10	0.267	-2.739	0.000
H11	1.308	-1.591	-0.891
H12	1.308	-1.591	0.891
H13	0.827	2.332	1.304
H14	0.110	0.958	2.197
H15	1.655	0.750	1.318
H16	0.827	2.332	-1.304
H17	0.110	0.958	-2.197
H18	1.655	0.750	-1.318

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3525	2.5298	2.5230	3.6126	3.6126	1.0983	1.0983	2.5753	2.6283	3.2509	3.2509	4.4915	3.5462	4.1101	4.4915	3.5462	4.1101
C2	1.3525		1.5562	1.5446	2.5867	2.5867	2.1444	2.1433	2.1607	2.1887	2.1992	2.1992	3.5386	2.8073	2.8946	3.5386	2.8073	2.8946
C3	2.5298	1.5562		2.6623	1.5672	1.5672	3.5478	2.7527	1.1093	3.5907	2.9517	2.9517	2.2058	2.2138	2.2176	2.2058	2.2138	2.2176
C4	2.5230	1.5446	2.6623		3.2199	3.2199	2.7531	3.5387	3.5632	1.1031	1.1045	1.1045	4.2514	3.5019	2.9614	4.2514	3.5019	2.9614
C5	3.6126	2.5867	1.5672	3.2199		2.5746	4.5326	3.8669	2.1780	4.2014	3.6291	2.9292	1.1038	1.1036	1.1029	2.8162	3.5401	2.8287
C6	3.6126	2.5867	1.5672	3.2199	2.5746		4.5326	3.8669	2.1780	4.2014	2.9292	3.6291	2.8162	3.5401	2.8287	1.1038	1.1036	1.1029
H7	1.0983	2.1444	3.5478	2.7531	4.5326	4.5326		1.8691	3.6734	2.3909	3.5199	3.5199	5.4843	4.3778	4.8871	5.4843	4.3778	4.8871
H8	1.0983	2.1433	2.7527	3.5387	3.8669	3.8669	1.8691		2.3268	3.7261	4.1969	4.1969	4.5569	3.7365	4.5977	4.5569	3.7365	4.5977
H9	2.5753	2.1607	1.1093	3.5632	2.1780	2.1780	3.6734	2.3268		4.3466	3.9257	3.9257	2.4957	2.5379	3.1056	2.4957	2.5379	3.1056
H10	2.6283	2.1887	3.5907	1.1031	4.2014	4.2014	2.3909	3.7261	4.3466		1.7882	1.7882	5.2660	4.3036	3.9796	5.2660	4.3036	3.9796
H11	3.2509	2.1992	2.9517	1.1045	3.6291	2.9292	3.5199	4.1969	3.9257	1.7882		1.7828	4.5209	4.1797	3.2371	3.9737	3.1041	2.4043
H12	3.2509	2.1992	2.9517	1.1045	2.9292	3.6291	3.5199	4.1969	3.9257	1.7882	1.7828		3.9737	3.1041	2.4043	4.5209	4.1797	3.2371
H13	4.4915	3.5386	2.2058	4.2514	1.1038	2.8162	5.4843	4.5569	2.4957	5.2660	4.5209	3.9737		1.7889	1.7860	2.6072	3.8285	3.1719
H14	3.5462	2.8073	2.2138	3.5019	1.1036	3.5401	4.3778	3.7365	2.5379	4.3036	4.1797	3.1041	1.7889		1.7895	3.8285	4.3946	3.8451
H15	4.1101	2.8946	2.2176	2.9614	1.1029	2.8287	4.8871	4.5977	3.1056	3.9796	3.2371	2.4043	1.7860	1.7895		3.1719	3.8451	2.6355
H16	4.4915	3.5386	2.2058	4.2514	2.8162	1.1038	5.4843	4.5569	2.4957	5.2660	3.9737	4.5209	2.6072	3.8285	3.1719		1.7889	1.7860
H17	3.5462	2.8073	2.2138	3.5019	3.5401	1.1036	4.3778	3.7365	2.5379	4.3036	3.1041	4.1797	3.8285	4.3946	3.8451	1.7889		1.7895
H18	4.1101	2.8946	2.2176	2.9614	2.8287	1.1029	4.8871	4.5977	3.1056	3.9796	2.4043	3.2371	3.1719	3.8451	2.6355	1.7860	1.7895

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	120.698	C1	C2	C4	120.979
C2	C1	H7	121.740	C2	C1	H8	121.637
C2	C3	C5	111.821	C2	C3	C6	111.821
C2	C3	H9	107.123	C2	C4	H10	110.404
C2	C4	H11	111.149	C2	C4	H12	111.149
C3	C2	C4	118.323	C3	C5	H13	110.134
C3	C5	H14	110.773	C3	C5	H15	111.110
C3	C6	H16	110.134	C3	C6	H17	110.773
C3	C6	H18	111.110	C5	C3	C6	110.447
C5	C3	H9	107.698	C6	C3	H9	107.698
H7	C1	H8	116.623	H10	C4	H11	108.200
H10	C4	H12	108.200	H11	C4	H12	107.617
H13	C5	H14	108.274	H13	C5	H15	108.062
H14	C5	H15	108.392	H16	C6	H17	108.274
H16	C6	H18	108.062	H17	C6	H18	108.392

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=FULL/STO-3G

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=FULL/STO-3G

States and conformations

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