CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-235.534354
Energy at 298.15K	-235.546687
HF Energy	-235.275138
Nuclear repulsion energy	243.417497

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3097	21.54
2	A'	3182	3021	11.65
3	A'	3162	3001	28.95
4	A'	3156	2996	24.09
5	A'	3150	2990	76.56
6	A'	3079	2923	27.52
7	A'	3073	2917	7.51
8	A'	3065	2910	20.50
9	A'	1733	1645	10.43
10	A'	1562	1482	7.31
11	A'	1556	1477	5.44
12	A'	1544	1466	8.73
13	A'	1494	1418	1.21
14	A'	1464	1390	2.20
15	A'	1455	1381	5.76
16	A'	1376	1306	4.63
17	A'	1335	1268	0.47
18	A'	1219	1157	2.42
19	A'	1137	1079	10.92
20	A'	1032	979	1.36
21	A'	987	937	0.47
22	A'	918	871	1.33
23	A'	743	705	1.02
24	A'	528	501	1.10
25	A'	447	424	0.92
26	A'	335	318	0.21
27	A'	282	267	0.39
28	A'	264	251	0.11
29	A"	3155	2994	17.18
30	A"	3146	2986	3.54
31	A"	3130	2971	26.15
32	A"	3074	2918	23.23
33	A"	1549	1470	0.13
34	A"	1539	1461	0.76
35	A"	1527	1450	7.75
36	A"	1441	1368	3.67
37	A"	1378	1308	2.53
38	A"	1151	1092	1.94
39	A"	1092	1036	0.60
40	A"	986	936	0.05
41	A"	950	902	1.72
42	A"	922	875	39.37
43	A"	752	714	0.45
44	A"	557	529	6.05
45	A"	266	253	0.01
46	A"	216	205	0.30
47	A"	171	162	0.16
48	A"	41	39	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36790.4 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 34921.5 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/6-31G*

A	B	C
0.14746	0.08297	0.08211

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	-1.817	0.000
C2	-0.063	-0.818	0.000
C3	-0.518	0.632	0.000
C4	1.420	-1.098	0.000
C5	-0.063	1.378	1.264
C6	-0.063	1.378	-1.264
H7	-0.647	-2.858	0.000
H8	-2.024	-1.627	0.000
H9	-1.615	0.621	0.000
H10	1.613	-2.173	0.000
H11	1.912	-0.669	-0.879
H12	1.912	-0.669	0.879
H13	-0.485	2.388	1.283
H14	-0.388	0.856	2.168
H15	1.026	1.476	1.300
H16	-0.485	2.388	-1.283
H17	-0.388	0.856	-2.168
H18	1.026	1.476	-1.300

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3390	2.4872	2.4811	3.5500	3.5500	1.0858	1.0858	2.5262	2.5926	3.2106	3.2106	4.4218	3.4884	4.0572	4.4218	3.4884	4.0572
C2	1.3390		1.5191	1.5094	2.5340	2.5340	2.1224	2.1211	2.1164	2.1559	2.1670	2.1670	3.4791	2.7586	2.8533	3.4791	2.7586	2.8533
C3	2.4872	1.5191		2.5976	1.5368	1.5368	3.4923	2.7148	1.0969	3.5228	2.8926	2.8926	2.1757	2.1838	2.1884	2.1757	2.1838	2.1884
C4	2.4811	1.5094	2.5976		3.1512	3.1512	2.7150	3.4842	3.4881	1.0925	1.0952	1.0952	4.1748	3.4336	2.9110	4.1748	3.4336	2.9110
C5	3.5500	2.5340	1.5368	3.1512		2.5275	4.4597	3.8047	2.1396	4.1259	3.5615	2.8703	1.0945	1.0938	1.0943	2.7719	3.4867	2.7876
C6	3.5500	2.5340	1.5368	3.1512	2.5275		4.4597	3.8047	2.1396	4.1259	2.8703	3.5615	2.7719	3.4867	2.7876	1.0945	1.0938	1.0943
H7	1.0858	2.1224	3.4923	2.7150	4.4597	4.4597		1.8468	3.6118	2.3620	3.4807	3.4807	5.4037	4.3090	4.8250	5.4037	4.3090	4.8250
H8	1.0858	2.1211	2.7148	3.4842	3.8047	3.8047	1.8468		2.2856	3.6779	4.1449	4.1449	4.4878	3.6805	4.5416	4.4878	3.6805	4.5416
H9	2.5262	2.1164	1.0969	3.4881	2.1396	2.1396	3.6118	2.2856		4.2699	3.8567	3.8567	2.4588	2.5024	3.0655	2.4588	2.5024	3.0655
H10	2.5926	2.1559	3.5228	1.0925	4.1259	4.1259	2.3620	3.6779	4.2699		1.7681	1.7681	5.1824	4.2291	3.9187	5.1824	4.2291	3.9187
H11	3.2106	2.1670	2.8926	1.0952	3.5615	2.8703	3.4807	4.1449	3.8567	1.7681		1.7589	4.4457	4.1112	3.1839	3.9053	3.0455	2.3585
H12	3.2106	2.1670	2.8926	1.0952	2.8703	3.5615	3.4807	4.1449	3.8567	1.7681	1.7589		3.9053	3.0455	2.3585	4.4457	4.1112	3.1839
H13	4.4218	3.4791	2.1757	4.1748	1.0945	2.7719	5.4037	4.4878	2.4588	5.1824	4.4457	3.9053		1.7720	1.7649	2.5661	3.7773	3.1287
H14	3.4884	2.7586	2.1838	3.4336	1.0938	3.4867	4.3090	3.6805	2.5024	4.2291	4.1112	3.0455	1.7720		1.7712	3.7773	4.3366	3.7968
H15	4.0572	2.8533	2.1884	2.9110	1.0943	2.7876	4.8250	4.5416	3.0655	3.9187	3.1839	2.3585	1.7649	1.7712		3.1287	3.7968	2.6008
H16	4.4218	3.4791	2.1757	4.1748	2.7719	1.0945	5.4037	4.4878	2.4588	5.1824	3.9053	4.4457	2.5661	3.7773	3.1287		1.7720	1.7649
H17	3.4884	2.7586	2.1838	3.4336	3.4867	1.0938	4.3090	3.6805	2.5024	4.2291	3.0455	4.1112	3.7773	4.3366	3.7968	1.7720		1.7712
H18	4.0572	2.8533	2.1884	2.9110	2.7876	1.0943	4.8250	4.5416	3.0655	3.9187	2.3585	3.1839	3.1287	3.7968	2.6008	1.7649	1.7712

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	120.838	C1	C2	C4	121.044
C2	C1	H7	121.805	C2	C1	H8	121.683
C2	C3	C5	112.032	C2	C3	C6	112.032
C2	C3	H9	106.889	C2	C4	H10	110.893
C2	C4	H11	111.615	C2	C4	H12	111.615
C3	C2	C4	118.118	C3	C5	H13	110.423
C3	C5	H14	111.110	C3	C5	H15	111.447
C3	C6	H16	110.423	C3	C6	H17	111.110
C3	C6	H18	111.447	C5	C3	C6	110.633
C5	C3	H9	107.485	C6	C3	H9	107.485
H7	C1	H8	116.512	H10	C4	H11	107.841
H10	C4	H12	107.841	H11	C4	H12	106.830
H13	C5	H14	108.150	H13	C5	H15	107.473
H14	C5	H15	108.095	H16	C6	H17	108.150
H16	C6	H18	107.473	H17	C6	H18	108.095

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.413
2	C	0.213
3	C	-0.156
4	C	-0.528
5	C	-0.460
6	C	-0.460
7	H	0.139
8	H	0.140
9	H	0.139
10	H	0.159
11	H	0.162
12	H	0.162
13	H	0.149
14	H	0.156
15	H	0.148
16	H	0.149
17	H	0.156
18	H	0.148

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.252	0.341	0.000	0.424
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.988	-0.598	0.000
y	-0.598	-39.622	0.000
z	0.000	0.000	-41.349

Traceless
	x	y	z
x	1.497	-0.598	0.000
y	-0.598	0.547	0.000
z	0.000	0.000	-2.044

Polar
3z²-r²	-4.088
x²-y²	0.633
xy	-0.598
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.466	0.765	0.000
y	0.765	10.739	0.000
z	0.000	0.000	7.465

<r²> (average value of r²) Å²

<r²>	191.230
(<r²>)^1/2	13.829

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

using model chemistry: B2PLYP/6-31G*

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/6-31G*

States and conformations

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