CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-235.627906
Energy at 298.15K	-235.640230
HF Energy	-235.320137
Nuclear repulsion energy	243.652335

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 B2PLYP=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3234	25.00
2	A'	3152	3152	17.69
3	A'	3139	3139	30.14
4	A'	3131	3131	34.43
5	A'	3125	3125	86.60
6	A'	3059	3059	26.89
7	A'	3053	3053	7.46
8	A'	3051	3051	25.34
9	A'	1711	1711	14.76
10	A'	1546	1546	11.55
11	A'	1541	1541	6.60
12	A'	1528	1528	13.31
13	A'	1474	1474	1.44
14	A'	1448	1448	5.29
15	A'	1439	1439	8.19
16	A'	1361	1361	3.32
17	A'	1324	1324	0.17
18	A'	1208	1208	2.31
19	A'	1127	1127	9.92
20	A'	1024	1024	1.29
21	A'	979	979	0.59
22	A'	913	913	1.37
23	A'	739	739	0.99
24	A'	527	527	0.97
25	A'	447	447	0.88
26	A'	336	336	0.17
27	A'	281	281	0.40
28	A'	264	264	0.09
29	A"	3130	3130	16.86
30	A"	3121	3121	6.26
31	A"	3107	3107	28.12
32	A"	3052	3052	27.62
33	A"	1533	1533	0.14
34	A"	1522	1522	1.52
35	A"	1512	1512	11.39
36	A"	1425	1425	7.58
37	A"	1364	1364	1.71
38	A"	1140	1140	3.20
39	A"	1079	1079	0.13
40	A"	979	979	0.02
41	A"	943	943	1.12
42	A"	902	902	45.58
43	A"	747	747	0.75
44	A"	556	556	8.80
45	A"	266	266	0.06
46	A"	214	214	0.52
47	A"	165	165	0.16
48	A"	37	37	0.15

Unscaled Zero Point Vibrational Energy (zpe) 36476.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36476.0 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 B2PLYP=FULL/6-311G*

A	B	C
0.14765	0.08314	0.08228

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.953	-1.817	0.000
C2	-0.064	-0.818	0.000
C3	-0.518	0.630	0.000
C4	1.419	-1.094	0.000
C5	-0.064	1.376	1.263
C6	-0.064	1.376	-1.263
H7	-0.645	-2.857	0.000
H8	-2.021	-1.626	0.000
H9	-1.614	0.619	0.000
H10	1.618	-2.167	0.000
H11	1.909	-0.665	-0.878
H12	1.909	-0.665	0.878
H13	-0.494	2.380	1.290
H14	-0.377	0.850	2.167
H15	1.023	1.488	1.295
H16	-0.494	2.380	-1.290
H17	-0.377	0.850	-2.167
H18	1.023	1.488	-1.295

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3371	2.4852	2.4798	3.5470	3.5470	1.0848	1.0848	2.5240	2.5947	3.2077	3.2077	4.4146	3.4843	4.0620	4.4146	3.4843	4.0620
C2	1.3371		1.5183	1.5082	2.5322	2.5322	2.1199	2.1177	2.1142	2.1552	2.1645	2.1645	3.4758	2.7530	2.8592	3.4758	2.7530	2.8592
C3	2.4852	1.5183		2.5938	1.5357	1.5357	3.4894	2.7111	1.0955	3.5193	2.8876	2.8876	2.1742	2.1827	2.1880	2.1742	2.1827	2.1880
C4	2.4798	1.5082	2.5938		3.1462	3.1462	2.7145	3.4811	3.4835	1.0905	1.0933	1.0933	4.1713	3.4213	2.9158	4.1713	3.4213	2.9158
C5	3.5470	2.5322	1.5357	3.1462		2.5258	4.4557	3.8003	2.1378	4.1201	3.5553	2.8644	1.0928	1.0920	1.0925	2.7767	3.4842	2.7817
C6	3.5470	2.5322	1.5357	3.1462	2.5258		4.4557	3.8003	2.1378	4.1201	2.8644	3.5553	2.7767	3.4842	2.7817	1.0928	1.0920	1.0925
H7	1.0848	2.1199	3.4894	2.7145	4.4557	4.4557		1.8459	3.6086	2.3660	3.4786	3.4786	5.3958	4.3025	4.8305	5.3958	4.3025	4.8305
H8	1.0848	2.1177	2.7111	3.4811	3.8003	3.8003	1.8459		2.2823	3.6788	4.1401	4.1401	4.4773	3.6785	4.5429	4.4773	3.6785	4.5429
H9	2.5240	2.1142	1.0955	3.4835	2.1378	2.1378	3.6086	2.2823		4.2667	3.8507	3.8507	2.4530	2.5056	3.0630	2.4530	2.5056	3.0630
H10	2.5947	2.1552	3.5193	1.0905	4.1201	4.1201	2.3660	3.6788	4.2667		1.7640	1.7640	5.1769	4.2165	3.9224	5.1769	4.2165	3.9224
H11	3.2077	2.1645	2.8876	1.0933	3.5553	2.8644	3.4786	4.1401	3.8507	1.7640		1.7559	4.4438	4.0980	3.1844	3.9010	3.0304	2.3646
H12	3.2077	2.1645	2.8876	1.0933	2.8644	3.5553	3.4786	4.1401	3.8507	1.7640	1.7559		3.9010	3.0304	2.3646	4.4438	4.0980	3.1844
H13	4.4146	3.4758	2.1742	4.1713	1.0928	2.7767	5.3958	4.4773	2.4530	5.1769	4.4438	3.9010		1.7675	1.7604	2.5797	3.7821	3.1277
H14	3.4843	2.7530	2.1827	3.4213	1.0920	3.4842	4.3025	3.6785	2.5056	4.2165	4.0980	3.0304	1.7675		1.7679	3.7821	4.3341	3.7887
H15	4.0620	2.8592	2.1880	2.9158	1.0925	2.7817	4.8305	4.5429	3.0630	3.9224	3.1844	2.3646	1.7604	1.7679		3.1277	3.7887	2.5908
H16	4.4146	3.4758	2.1742	4.1713	2.7767	1.0928	5.3958	4.4773	2.4530	5.1769	3.9010	4.4438	2.5797	3.7821	3.1277		1.7675	1.7604
H17	3.4843	2.7530	2.1827	3.4213	3.4842	1.0920	4.3025	3.6785	2.5056	4.2165	3.0304	4.0980	3.7821	4.3341	3.7887	1.7675		1.7679
H18	4.0620	2.8592	2.1880	2.9158	2.7817	1.0925	4.8305	4.5429	3.0630	3.9224	2.3646	3.1844	3.1277	3.7887	2.5908	1.7604	1.7679

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	120.870	C1	C2	C4	121.159
C2	C1	H7	121.809	C2	C1	H8	121.595
C2	C3	C5	112.020	C2	C3	C6	112.020
C2	C3	H9	106.857	C2	C4	H10	111.041
C2	C4	H11	111.617	C2	C4	H12	111.617
C3	C2	C4	117.970	C3	C5	H13	110.483
C3	C5	H14	111.214	C3	C5	H15	111.607
C3	C6	H16	110.483	C3	C6	H17	111.214
C3	C6	H18	111.607	C5	C3	C6	110.649
C5	C3	H9	107.506	C6	C3	H9	107.506
H7	C1	H8	116.596	H10	C4	H11	107.754
H10	C4	H12	107.754	H11	C4	H12	106.840
H13	C5	H14	107.992	H13	C5	H15	107.326
H14	C5	H15	108.056	H16	C6	H17	107.992
H16	C6	H18	107.326	H17	C6	H18	108.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-311G*

States and conformations

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