CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-235.707569
Energy at 298.15K	-235.719657
HF Energy	-235.707569
Nuclear repulsion energy	241.151433

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3119	25.93
2	A'	3065	3042	14.23
3	A'	3045	3022	28.00
4	A'	3039	3016	29.41
5	A'	3032	3009	83.63
6	A'	2968	2946	32.78
7	A'	2958	2936	10.56
8	A'	2950	2927	21.12
9	A'	1662	1650	12.29
10	A'	1490	1479	5.80
11	A'	1483	1471	3.31
12	A'	1471	1459	7.58
13	A'	1426	1415	0.29
14	A'	1394	1383	0.59
15	A'	1383	1372	4.37
16	A'	1312	1302	5.62
17	A'	1261	1251	0.82
18	A'	1158	1149	2.75
19	A'	1086	1078	11.84
20	A'	988	980	1.60
21	A'	933	926	0.94
22	A'	868	861	1.35
23	A'	705	700	1.20
24	A'	509	505	1.08
25	A'	432	428	1.05
26	A'	323	321	0.24
27	A'	270	268	0.51
28	A'	247	245	0.04
29	A"	3038	3014	23.00
30	A"	3027	3003	1.40
31	A"	3003	2980	30.22
32	A"	2963	2940	25.58
33	A"	1474	1463	0.06
34	A"	1468	1457	0.51
35	A"	1453	1442	5.50
36	A"	1369	1359	1.07
37	A"	1310	1300	4.45
38	A"	1085	1077	1.92
39	A"	1039	1031	1.20
40	A"	936	929	0.01
41	A"	908	901	1.70
42	A"	885	878	31.71
43	A"	721	716	0.33
44	A"	538	533	5.52
45	A"	247	245	0.02
46	A"	212	210	0.27
47	A"	163	162	0.16
48	A"	51	50	0.13

Unscaled Zero Point Vibrational Energy (zpe) 35245.3 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 34973.9 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**

A	B	C
0.14480	0.08118	0.08049

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.964	-1.830	0.000
C2	-0.064	-0.828	0.000
C3	-0.518	0.638	0.000
C4	1.430	-1.118	0.000
C5	-0.064	1.395	1.278
C6	-0.064	1.395	-1.278
H7	-0.658	-2.881	0.000
H8	-2.041	-1.638	0.000
H9	-1.623	0.628	0.000
H10	1.623	-2.201	0.000
H11	1.931	-0.686	-0.884
H12	1.931	-0.686	0.884
H13	-0.484	2.414	1.292
H14	-0.398	0.875	2.190
H15	1.033	1.491	1.325
H16	-0.484	2.414	-1.292
H17	-0.398	0.875	-2.190
H18	1.033	1.491	-1.325

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3476	2.5080	2.4978	3.5841	3.5841	1.0938	1.0938	2.5455	2.6139	3.2358	3.2358	4.4626	3.5264	4.0959	4.4626	3.5264	4.0959
C2	1.3476		1.5344	1.5212	2.5638	2.5638	2.1371	2.1366	2.1338	2.1748	2.1859	2.1859	3.5150	2.7942	2.8871	3.5150	2.7942	2.8871
C3	2.5080	1.5344		2.6221	1.5532	1.5532	3.5210	2.7377	1.1051	3.5555	2.9208	2.9208	2.1968	2.2057	2.2116	2.1968	2.2057	2.2116
C4	2.4978	1.5212	2.6221		3.1898	3.1898	2.7326	3.5093	3.5169	1.1001	1.1038	1.1038	4.2193	3.4796	2.9524	4.2193	3.4796	2.9524
C5	3.5841	2.5638	1.5532	3.1898		2.5553	4.5016	3.8389	2.1569	4.1719	3.6029	2.9091	1.1024	1.1015	1.1023	2.7961	3.5218	2.8260
C6	3.5841	2.5638	1.5532	3.1898	2.5553		4.5016	3.8389	2.1569	4.1719	2.9091	3.6029	2.7961	3.5218	2.8260	1.1024	1.1015	1.1023
H7	1.0938	2.1371	3.5210	2.7326	4.5016	4.5016		1.8592	3.6391	2.3807	3.5069	3.5069	5.4527	4.3553	4.8710	5.4527	4.3553	4.8710
H8	1.0938	2.1366	2.7377	3.5093	3.8389	3.8389	1.8592		2.3040	3.7072	4.1784	4.1784	4.5287	3.7158	4.5819	4.5287	3.7158	4.5819
H9	2.5455	2.1338	1.1051	3.5169	2.1569	2.1569	3.6391	2.3040		4.3061	3.8909	3.8909	2.4813	2.5211	3.0915	2.4813	2.5211	3.0915
H10	2.6139	2.1748	3.5555	1.1001	4.1719	4.1719	2.3807	3.7072	4.3061		1.7801	1.7801	5.2347	4.2828	3.9661	5.2347	4.2828	3.9661
H11	3.2358	2.1859	2.9208	1.1038	3.6029	2.9091	3.5069	4.1784	3.8909	1.7801		1.7680	4.4916	4.1604	3.2286	3.9505	3.0930	2.3956
H12	3.2358	2.1859	2.9208	1.1038	2.9091	3.6029	3.5069	4.1784	3.8909	1.7801	1.7680		3.9505	3.0930	2.3956	4.4916	4.1604	3.2286
H13	4.4626	3.5150	2.1968	4.2193	1.1024	2.7961	5.4527	4.5287	2.4813	5.2347	4.4916	3.9505		1.7833	1.7762	2.5839	3.8073	3.1626
H14	3.5264	2.7942	2.2057	3.4796	1.1015	3.5218	4.3553	3.7158	2.5211	4.2828	4.1604	3.0930	1.7833		1.7822	3.8073	4.3791	3.8445
H15	4.0959	2.8871	2.2116	2.9524	1.1023	2.8260	4.8710	4.5819	3.0915	3.9661	3.2286	2.3956	1.7762	1.7822		3.1626	3.8445	2.6499
H16	4.4626	3.5150	2.1968	4.2193	2.7961	1.1024	5.4527	4.5287	2.4813	5.2347	3.9505	4.4916	2.5839	3.8073	3.1626		1.7833	1.7762
H17	3.5264	2.7942	2.2057	3.4796	3.5218	1.1015	4.3553	3.7158	2.5211	4.2828	3.0930	4.1604	3.8073	4.3791	3.8445	1.7833		1.7822
H18	4.0959	2.8871	2.2116	2.9524	2.8260	1.1023	4.8710	4.5819	3.0915	3.9661	2.3956	3.2286	3.1626	3.8445	2.6499	1.7762	1.7822

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	120.829	C1	C2	C4	120.954
C2	C1	H7	121.818	C2	C1	H8	121.782
C2	C3	C5	112.266	C2	C3	C6	112.266
C2	C3	H9	106.751	C2	C4	H10	111.120
C2	C4	H11	111.778	C2	C4	H12	111.778
C3	C2	C4	118.217	C3	C5	H13	110.480
C3	C5	H14	111.236	C3	C5	H15	111.656
C3	C6	H16	110.480	C3	C6	H17	111.236
C3	C6	H18	111.656	C5	C3	C6	110.693
C5	C3	H9	107.264	C6	C3	H9	107.264
H7	C1	H8	116.400	H10	C4	H11	107.749
H10	C4	H12	107.749	H11	C4	H12	106.420
H13	C5	H14	108.032	H13	C5	H15	107.339
H14	C5	H15	107.933	H16	C6	H17	108.032
H16	C6	H18	107.339	H17	C6	H18	107.933

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.269
2	C	0.213
3	C	-0.079
4	C	-0.348
5	C	-0.281
6	C	-0.281
7	H	0.068
8	H	0.068
9	H	0.068
10	H	0.094
11	H	0.102
12	H	0.102
13	H	0.087
14	H	0.093
15	H	0.090
16	H	0.087
17	H	0.093
18	H	0.090

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

	x	y	z	Total
	0.311	0.394	0.000	0.502
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.993	-0.673	0.000
y	-0.673	-39.688	0.000
z	0.000	0.000	-41.082

Traceless
	x	y	z
x	1.392	-0.673	0.000
y	-0.673	0.349	0.000
z	0.000	0.000	-1.741

Polar
3z²-r²	-3.482
x²-y²	0.696
xy	-0.673
xz	0.000
yz	0.000

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

	x	y	z
x	10.014	0.745	0.000
y	0.745	11.442	0.000
z	0.000	0.000	7.936

<r²> (average value of r²) Å²

<r²>	194.580
(<r²>)^1/2	13.949

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

using model chemistry: BLYP/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: BLYP/6-31G**

States and conformations

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