CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-232.840955
Energy at 298.15K	-232.852493
HF Energy	-232.840955
Nuclear repulsion energy	238.123239

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3433	3176	1.45
2	A'	3377	3125	6.22
3	A'	3373	3120	0.66
4	A'	3371	3119	7.84
5	A'	3287	3041	6.22
6	A'	3257	3014	3.84
7	A'	3209	2969	2.87
8	A'	3198	2959	2.14
9	A'	1780	1647	2.26
10	A'	1651	1528	3.06
11	A'	1648	1525	4.16
12	A'	1634	1512	4.31
13	A'	1539	1424	1.32
14	A'	1531	1417	0.09
15	A'	1514	1401	0.87
16	A'	1408	1302	10.72
17	A'	1350	1249	4.39
18	A'	1244	1151	4.56
19	A'	1156	1070	18.34
20	A'	1056	977	2.49
21	A'	996	921	0.36
22	A'	921	852	1.04
23	A'	737	682	1.11
24	A'	524	484	1.22
25	A'	431	398	0.36
26	A'	327	302	0.23
27	A'	264	244	0.24
28	A'	226	209	0.01
29	A"	3375	3123	0.94
30	A"	3369	3117	1.08
31	A"	3340	3090	2.17
32	A"	3208	2968	4.27
33	A"	1645	1522	0.11
34	A"	1641	1518	0.06
35	A"	1626	1505	4.62
36	A"	1513	1400	0.00
37	A"	1421	1315	4.11
38	A"	1171	1083	2.14
39	A"	1115	1032	2.73
40	A"	1011	936	0.01
41	A"	987	913	1.70
42	A"	925	856	20.93
43	A"	765	708	0.09
44	A"	543	503	3.38
45	A"	239	221	0.16
46	A"	204	189	0.21
47	A"	121	112	0.05
48	A"	35	32	0.05

Unscaled Zero Point Vibrational Energy (zpe) 38347.5 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 35479.1 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/STO-3G

A	B	C
0.14082	0.07906	0.07839

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.965	-1.858	0.000
C2	-0.066	-0.845	0.000
C3	-0.539	0.648	0.000
C4	1.459	-1.124	0.000
C5	-0.066	1.414	1.298
C6	-0.066	1.414	-1.298
H7	-0.651	-2.917	0.000
H8	-2.053	-1.672	0.000
H9	-1.653	0.639	0.000
H10	1.654	-2.215	0.000
H11	1.945	-0.682	-0.896
H12	1.945	-0.682	0.896
H13	-0.491	2.438	1.309
H14	-0.408	0.883	2.210
H15	1.038	1.496	1.331
H16	-0.491	2.438	-1.309
H17	-0.408	0.883	-2.210
H18	1.038	1.496	-1.331

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3542	2.5420	2.5331	3.6332	3.6332	1.1040	1.1039	2.5899	2.6432	3.2643	3.2643	4.5162	3.5647	4.1274	4.5162	3.5647	4.1274
C2	1.3542		1.5660	1.5510	2.6057	2.6057	2.1525	2.1518	2.1724	2.1988	2.2081	2.2081	3.5601	2.8259	2.9108	3.5601	2.8259	2.9108
C3	2.5420	1.5660		2.6707	1.5798	1.5798	3.5663	2.7702	1.1143	3.6058	2.9566	2.9566	2.2182	2.2261	2.2311	2.2182	2.2261	2.2311
C4	2.5331	1.5510	2.6707		3.2336	3.2336	2.7691	3.5549	3.5770	1.1076	1.1109	1.1109	4.2671	3.5210	2.9690	4.2671	3.5210	2.9690
C5	3.6332	2.6057	1.5798	3.2336		2.5968	4.5588	3.8929	2.1919	4.2204	3.6407	2.9330	1.1089	1.1086	1.1080	2.8333	3.5645	2.8532
C6	3.6332	2.6057	1.5798	3.2336	2.5968		4.5588	3.8929	2.1919	4.2204	2.9330	3.6407	2.8333	3.5645	2.8532	1.1089	1.1086	1.1080
H7	1.1040	2.1525	3.5663	2.7691	4.5588	4.5588		1.8747	3.6937	2.4098	3.5409	3.5409	5.5148	4.4022	4.9089	5.5148	4.4022	4.9089
H8	1.1039	2.1518	2.7702	3.5549	3.8929	3.8929	1.8747		2.3448	3.7466	4.2154	4.2154	4.5874	3.7572	4.6220	4.5874	3.7572	4.6220
H9	2.5899	2.1724	1.1143	3.5770	2.1919	2.1919	3.6937	2.3448		4.3677	3.9363	3.9363	2.5102	2.5482	3.1224	2.5102	2.5482	3.1224
H10	2.6432	2.1988	3.6058	1.1076	4.2204	4.2204	2.4098	3.7466	4.3677		1.7989	1.7989	5.2880	4.3276	3.9900	5.2880	4.3276	3.9900
H11	3.2643	2.2081	2.9566	1.1109	3.6407	2.9330	3.5409	4.2154	3.9363	1.7989		1.7915	4.5313	4.1988	3.2443	3.9804	3.1164	2.3993
H12	3.2643	2.2081	2.9566	1.1109	2.9330	3.6407	3.5409	4.2154	3.9363	1.7989	1.7915		3.9804	3.1164	2.3993	4.5313	4.1988	3.2443
H13	4.5162	3.5601	2.2182	4.2671	1.1089	2.8333	5.5148	4.5874	2.5102	5.2880	4.5313	3.9804		1.7993	1.7964	2.6177	3.8479	3.1931
H14	3.5647	2.8259	2.2261	3.5210	1.1086	3.5645	4.4022	3.7572	2.5482	4.3276	4.1988	3.1164	1.7993		1.7995	3.8479	4.4195	3.8735
H15	4.1274	2.9108	2.2311	2.9690	1.1080	2.8532	4.9089	4.6220	3.1224	3.9900	3.2443	2.3993	1.7964	1.7995		3.1931	3.8735	2.6622
H16	4.5162	3.5601	2.2182	4.2671	2.8333	1.1089	5.5148	4.5874	2.5102	5.2880	3.9804	4.5313	2.6177	3.8479	3.1931		1.7993	1.7964
H17	3.5647	2.8259	2.2261	3.5210	3.5645	1.1086	4.4022	3.7572	2.5482	4.3276	3.1164	4.1988	3.8479	4.4195	3.8735	1.7993		1.7995
H18	4.1274	2.9108	2.2311	2.9690	2.8532	1.1080	4.9089	4.6220	3.1224	3.9900	2.3993	3.2443	3.1931	3.8735	2.6622	1.7964	1.7995

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	120.866	C1	C2	C4	121.216
C2	C1	H7	121.911	C2	C1	H8	121.858
C2	C3	C5	111.849	C2	C3	C6	111.849
C2	C3	H9	107.083	C2	C4	H10	110.479
C2	C4	H11	111.021	C2	C4	H12	111.021
C3	C2	C4	117.918	C3	C5	H13	109.942
C3	C5	H14	110.564	C3	C5	H15	110.988
C3	C6	H16	109.942	C3	C6	H17	110.564
C3	C6	H18	110.988	C5	C3	C6	110.543
C5	C3	H9	107.636	C6	C3	H9	107.636
H7	C1	H8	116.231	H10	C4	H11	108.361
H10	C4	H12	108.361	H11	C4	H12	107.485
H13	C5	H14	108.465	H13	C5	H15	108.258
H14	C5	H15	108.549	H16	C6	H17	108.465
H16	C6	H18	108.258	H17	C6	H18	108.549

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.168
2	C	0.004
3	C	-0.048
4	C	-0.219
5	C	-0.212
6	C	-0.212
7	H	0.066
8	H	0.066
9	H	0.069
10	H	0.076
11	H	0.076
12	H	0.076
13	H	0.070
14	H	0.072
15	H	0.069
16	H	0.070
17	H	0.072
18	H	0.069

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

	x	y	z	Total
	0.242	0.341	0.000	0.418
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.244	-0.497	0.000
y	-0.497	-36.805	0.000
z	0.000	0.000	-37.953

Traceless
	x	y	z
x	1.135	-0.497	0.000
y	-0.497	0.294	0.000
z	0.000	0.000	-1.428

Polar
3z²-r²	-2.857
x²-y²	0.561
xy	-0.497
xz	0.000
yz	0.000

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

	x	y	z
x	5.534	0.648	0.000
y	0.648	6.404	0.000
z	0.000	0.000	3.912

<r²> (average value of r²) Å²

<r²>	197.080
(<r²>)^1/2	14.039

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

using model chemistry: BLYP/STO-3G

States and conformations

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

using model chemistry: BLYP/STO-3G

States and conformations

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