CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-235.710464
Energy at 298.15K	-235.722546
HF Energy	-235.710464
Nuclear repulsion energy	241.507751

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3117	22.37
2	A'	3059	3042	12.48
3	A'	3036	3019	26.83
4	A'	3029	3013	28.14
5	A'	3023	3006	77.18
6	A'	2961	2945	29.86
7	A'	2951	2935	10.36
8	A'	2941	2925	19.73
9	A'	1653	1644	13.13
10	A'	1476	1468	4.96
11	A'	1469	1461	3.43
12	A'	1457	1449	8.20
13	A'	1419	1411	0.28
14	A'	1381	1373	0.51
15	A'	1369	1362	4.20
16	A'	1307	1300	4.91
17	A'	1255	1248	0.64
18	A'	1154	1148	2.31
19	A'	1083	1077	10.09
20	A'	985	979	1.40
21	A'	932	927	1.29
22	A'	867	862	1.20
23	A'	704	701	1.11
24	A'	506	503	0.87
25	A'	429	427	1.18
26	A'	321	319	0.23
27	A'	268	267	0.49
28	A'	244	242	0.05
29	A"	3028	3011	20.50
30	A"	3017	3001	1.17
31	A"	2993	2977	26.98
32	A"	2956	2940	24.49
33	A"	1460	1452	0.09
34	A"	1453	1445	0.54
35	A"	1439	1431	4.92
36	A"	1355	1348	0.86
37	A"	1304	1297	4.61
38	A"	1082	1076	2.17
39	A"	1036	1030	0.71
40	A"	934	929	0.00
41	A"	904	899	2.71
42	A"	891	886	27.95
43	A"	723	719	0.38
44	A"	538	535	5.01
45	A"	246	245	0.02
46	A"	210	209	0.19
47	A"	162	161	0.09
48	A"	51	51	0.12

Unscaled Zero Point Vibrational Energy (zpe) 35098.7 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34905.6 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 BLYP/6-31G(2df,p)

A	B	C
0.14512	0.08148	0.08084

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.960	-1.828	0.000
C2	-0.064	-0.826	0.000
C3	-0.520	0.635	0.000
C4	1.428	-1.112	0.000
C5	-0.064	1.391	1.277
C6	-0.064	1.391	-1.277
H7	-0.652	-2.877	0.000
H8	-2.036	-1.640	0.000
H9	-1.624	0.624	0.000
H10	1.624	-2.194	0.000
H11	1.928	-0.679	-0.883
H12	1.928	-0.679	0.883
H13	-0.488	2.408	1.293
H14	-0.395	0.869	2.188
H15	1.032	1.491	1.321
H16	-0.488	2.408	-1.293
H17	-0.395	0.869	-2.188
H18	1.032	1.491	-1.321

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3434	2.5024	2.4929	3.5774	3.5774	1.0926	1.0925	2.5410	2.6089	3.2310	3.2310	4.4548	3.5189	4.0902	4.4548	3.5189	4.0902
C2	1.3434		1.5308	1.5196	2.5592	2.5592	2.1325	2.1324	2.1298	2.1725	2.1845	2.1845	3.5096	2.7879	2.8842	3.5096	2.7879	2.8842
C3	2.5024	1.5308		2.6162	1.5523	1.5523	3.5142	2.7338	1.1042	3.5491	2.9151	2.9151	2.1951	2.2042	2.2103	2.1951	2.2042	2.2103
C4	2.4929	1.5196	2.6162		3.1818	3.1818	2.7276	3.5038	3.5110	1.0997	1.1035	1.1035	4.2114	3.4692	2.9456	4.2114	3.4692	2.9456
C5	3.5774	2.5592	1.5523	3.1818		2.5540	4.4933	3.8345	2.1563	4.1634	3.5950	2.9002	1.1019	1.1011	1.1019	2.7966	3.5200	2.8219
C6	3.5774	2.5592	1.5523	3.1818	2.5540		4.4933	3.8345	2.1563	4.1634	2.9002	3.5950	2.7966	3.5200	2.8219	1.1019	1.1011	1.1019
H7	1.0926	2.1325	3.5142	2.7276	4.4933	4.4933		1.8562	3.6335	2.3754	3.5020	3.5020	5.4434	4.3455	4.8637	5.4434	4.3455	4.8637
H8	1.0925	2.1324	2.7338	3.5038	3.8345	3.8345	1.8562		2.3014	3.7010	4.1730	4.1730	4.5228	3.7113	4.5780	4.5228	3.7113	4.5780
H9	2.5410	2.1298	1.1042	3.5110	2.1563	2.1563	3.6335	2.3014		4.2997	3.8850	3.8850	2.4789	2.5215	3.0902	2.4789	2.5215	3.0902
H10	2.6089	2.1725	3.5491	1.0997	4.1634	4.1634	2.3754	3.7010	4.2997		1.7799	1.7799	5.2262	4.2713	3.9590	5.2262	4.2713	3.9590
H11	3.2310	2.1845	2.9151	1.1035	3.5950	2.9002	3.5020	4.1730	3.8850	1.7799		1.7669	4.4842	4.1506	3.2206	3.9418	3.0814	2.3881
H12	3.2310	2.1845	2.9151	1.1035	2.9002	3.5950	3.5020	4.1730	3.8850	1.7799	1.7669		3.9418	3.0814	2.3881	4.4842	4.1506	3.2206
H13	4.4548	3.5096	2.1951	4.2114	1.1019	2.7966	5.4434	4.5228	2.4789	5.2262	4.4842	3.9418		1.7831	1.7757	2.5868	3.8080	3.1605
H14	3.5189	2.7879	2.2042	3.4692	1.1011	3.5200	4.3455	3.7113	2.5215	4.2713	4.1506	3.0814	1.7831		1.7819	3.8080	4.3765	3.8393
H15	4.0902	2.8842	2.2103	2.9456	1.1019	2.8219	4.8637	4.5780	3.0902	3.9590	3.2206	2.3881	1.7757	1.7819		3.1605	3.8393	2.6425
H16	4.4548	3.5096	2.1951	4.2114	2.7966	1.1019	5.4434	4.5228	2.4789	5.2262	3.9418	4.4842	2.5868	3.8080	3.1605		1.7831	1.7757
H17	3.5189	2.7879	2.2042	3.4692	3.5200	1.1011	4.3455	3.7113	2.5215	4.2713	3.0814	4.1506	3.8080	4.3765	3.8393	1.7831		1.7819
H18	4.0902	2.8842	2.2103	2.9456	2.8219	1.1019	4.8637	4.5780	3.0902	3.9590	2.3881	3.2206	3.1605	3.8393	2.6425	1.7757	1.7819

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	120.929	C1	C2	C4	120.960
C2	C1	H7	121.847	C2	C1	H8	121.842
C2	C3	C5	112.209	C2	C3	C6	112.209
C2	C3	H9	106.738	C2	C4	H10	111.062
C2	C4	H11	111.799	C2	C4	H12	111.799
C3	C2	C4	118.111	C3	C5	H13	110.439
C3	C5	H14	111.207	C3	C5	H15	111.641
C3	C6	H16	110.439	C3	C6	H17	111.207
C3	C6	H18	111.641	C5	C3	C6	110.705
C5	C3	H9	107.327	C6	C3	H9	107.327
H7	C1	H8	116.311	H10	C4	H11	107.779
H10	C4	H12	107.779	H11	C4	H12	106.379
H13	C5	H14	108.071	H13	C5	H15	107.361
H14	C5	H15	107.961	H16	C6	H17	108.071
H16	C6	H18	107.361	H17	C6	H18	107.961

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.401
2	C	0.448
3	C	-0.015
4	C	-0.458
5	C	-0.353
6	C	-0.353
7	H	0.079
8	H	0.078
9	H	0.053
10	H	0.104
11	H	0.111
12	H	0.111
13	H	0.095
14	H	0.100
15	H	0.101
16	H	0.095
17	H	0.100
18	H	0.101

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

	x	y	z	Total
	0.284	0.390	0.000	0.483
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.099	-0.703	0.000
y	-0.703	-39.813	0.000
z	0.000	0.000	-41.081

Traceless
	x	y	z
x	1.348	-0.703	0.000
y	-0.703	0.278	0.000
z	0.000	0.000	-1.626

Polar
3z²-r²	-3.251
x²-y²	0.714
xy	-0.703
xz	0.000
yz	0.000

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

	x	y	z
x	10.196	0.698	0.000
y	0.698	11.652	0.000
z	0.000	0.000	8.308

<r²> (average value of r²) Å²

<r²>	194.041
(<r²>)^1/2	13.930

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

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

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