CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-234.195582
Energy at 298.15K	-234.208308
HF Energy	-234.195582
Nuclear repulsion energy	243.613038

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3066	23.61
2	A'	3294	2991	13.46
3	A'	3271	2970	27.97
4	A'	3254	2955	63.16
5	A'	3247	2948	90.54
6	A'	3190	2897	3.72
7	A'	3182	2889	41.35
8	A'	3174	2882	20.59
9	A'	1860	1689	21.78
10	A'	1610	1462	4.52
11	A'	1603	1456	8.03
12	A'	1593	1446	12.92
13	A'	1558	1415	1.75
14	A'	1528	1387	1.41
15	A'	1521	1381	3.69
16	A'	1451	1317	6.86
17	A'	1409	1280	0.46
18	A'	1280	1163	3.12
19	A'	1197	1087	8.39
20	A'	1084	984	1.21
21	A'	1037	942	0.26
22	A'	959	871	0.91
23	A'	773	702	0.68
24	A'	556	504	0.85
25	A'	478	434	1.08
26	A'	355	322	0.13
27	A'	297	270	0.54
28	A'	275	250	0.07
29	A"	3251	2952	3.24
30	A"	3245	2946	46.24
31	A"	3236	2938	10.68
32	A"	3170	2879	33.42
33	A"	1597	1450	0.44
34	A"	1585	1439	0.81
35	A"	1578	1432	7.60
36	A"	1510	1371	4.30
37	A"	1454	1320	2.26
38	A"	1213	1102	3.73
39	A"	1146	1040	0.51
40	A"	1033	938	31.17
41	A"	1031	936	10.87
42	A"	994	902	0.06
43	A"	798	725	0.71
44	A"	600	545	8.46
45	A"	280	254	0.10
46	A"	230	209	0.38
47	A"	183	166	0.11
48	A"	42	38	0.14

Unscaled Zero Point Vibrational Energy (zpe) 38293.2 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 34770.2 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 HF/cc-pVDZ

A	B	C
0.14779	0.08282	0.08211

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.954	-1.805	0.000
C2	-0.064	-0.821	0.000
C3	-0.511	0.635	0.000
C4	1.419	-1.115	0.000
C5	-0.064	1.381	1.264
C6	-0.064	1.381	-1.264
H7	-0.653	-2.846	0.000
H8	-2.019	-1.607	0.000
H9	-1.603	0.623	0.000
H10	1.602	-2.189	0.000
H11	1.909	-0.690	-0.879
H12	1.909	-0.690	0.879
H13	-0.499	2.383	1.286
H14	-0.384	0.854	2.166
H15	1.022	1.496	1.307
H16	-0.499	2.383	-1.286
H17	-0.384	0.854	-2.166
H18	1.022	1.496	-1.307

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3263	2.4791	2.4707	3.5410	3.5410	1.0836	1.0836	2.5132	2.5846	3.1954	3.1954	4.4043	3.4761	4.0630	4.4043	3.4761	4.0630
C2	1.3263		1.5231	1.5110	2.5395	2.5395	2.1080	2.1077	2.1114	2.1551	2.1635	2.1635	3.4804	2.7569	2.8737	3.4804	2.7569	2.8737
C3	2.4791	1.5231		2.6043	1.5347	1.5347	3.4830	2.7022	1.0929	3.5264	2.8950	2.8950	2.1707	2.1804	2.1909	2.1707	2.1804	2.1909
C4	2.4707	1.5110	2.6043		3.1661	3.1661	2.6992	3.4731	3.4862	1.0897	1.0924	1.0924	4.1914	3.4375	2.9466	4.1914	3.4375	2.9466
C5	3.5410	2.5395	1.5347	3.1661		2.5285	4.4506	3.7885	2.1315	4.1373	3.5739	2.8859	1.0929	1.0922	1.0927	2.7748	3.4849	2.7935
C6	3.5410	2.5395	1.5347	3.1661	2.5285		4.4506	3.7885	2.1315	4.1373	2.8859	3.5739	2.7748	3.4849	2.7935	1.0929	1.0922	1.0927
H7	1.0836	2.1080	3.4830	2.6992	4.4506	4.4506		1.8441	3.5966	2.3484	3.4613	3.4613	5.3866	4.2953	4.8336	5.3866	4.2953	4.8336
H8	1.0836	2.1077	2.7022	3.4731	3.7885	3.7885	1.8441		2.2689	3.6678	4.1286	4.1286	4.4596	3.6637	4.5376	4.4596	3.6637	4.5376
H9	2.5132	2.1114	1.0929	3.4862	2.1315	2.1315	3.5966	2.2689		4.2642	3.8514	3.8514	2.4435	2.4960	3.0600	2.4435	2.4960	3.0600
H10	2.5846	2.1551	3.5264	1.0897	4.1373	4.1373	2.3484	3.6678	4.2642		1.7645	1.7645	5.1935	4.2302	3.9528	5.1935	4.2302	3.9528
H11	3.1954	2.1635	2.8950	1.0924	3.5739	2.8859	3.4613	4.1286	3.8514	1.7645		1.7578	4.4644	4.1124	3.2162	3.9254	3.0492	2.3977
H12	3.1954	2.1635	2.8950	1.0924	2.8859	3.5739	3.4613	4.1286	3.8514	1.7645	1.7578		3.9254	3.0492	2.3977	4.4644	4.1124	3.2162
H13	4.4043	3.4804	2.1707	4.1914	1.0929	2.7748	5.3866	4.4596	2.4435	5.1935	4.4644	3.9254		1.7675	1.7611	2.5728	3.7772	3.1347
H14	3.4761	2.7569	2.1804	3.4375	1.0922	3.4849	4.2953	3.6637	2.4960	4.2302	4.1124	3.0492	1.7675		1.7683	3.7772	4.3313	3.8012
H15	4.0630	2.8737	2.1909	2.9466	1.0927	2.7935	4.8336	4.5376	3.0600	3.9528	3.2162	2.3977	1.7611	1.7683		3.1347	3.8012	2.6140
H16	4.4043	3.4804	2.1707	4.1914	2.7748	1.0929	5.3866	4.4596	2.4435	5.1935	3.9254	4.4644	2.5728	3.7772	3.1347		1.7675	1.7611
H17	3.4761	2.7569	2.1804	3.4375	3.4849	1.0922	4.2953	3.6637	2.4960	4.2302	3.0492	4.1124	3.7772	4.3313	3.8012	1.7675		1.7683
H18	4.0630	2.8737	2.1909	2.9466	2.7935	1.0927	4.8336	4.5376	3.0600	3.9528	2.3977	3.2162	3.1347	3.8012	2.6140	1.7611	1.7683

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	120.771	C1	C2	C4	120.966
C2	C1	H7	121.704	C2	C1	H8	121.668
C2	C3	C5	112.300	C2	C3	C6	112.300
C2	C3	H9	106.473	C2	C4	H10	110.884
C2	C4	H11	111.393	C2	C4	H12	111.393
C3	C2	C4	118.263	C3	C5	H13	110.276
C3	C5	H14	111.091	C3	C5	H15	111.896
C3	C6	H16	110.276	C3	C6	H17	111.091
C3	C6	H18	111.896	C5	C3	C6	110.932
C5	C3	H9	107.235	C6	C3	H9	107.235
H7	C1	H8	116.628	H10	C4	H11	107.927
H10	C4	H12	107.927	H11	C4	H12	107.137
H13	C5	H14	107.977	H13	C5	H15	107.372
H14	C5	H15	108.067	H16	C6	H17	107.977
H16	C6	H18	107.372	H17	C6	H18	108.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.018
2	C	-0.297
3	C	-0.153
4	C	0.068
5	C	0.006
6	C	0.006
7	H	0.027
8	H	0.027
9	H	0.012
10	H	0.031
11	H	0.039
12	H	0.039
13	H	0.028
14	H	0.033
15	H	0.026
16	H	0.028
17	H	0.033
18	H	0.026

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

	x	y	z	Total
	0.276	0.382	0.000	0.471
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.359	-0.679	0.000
y	-0.679	-40.110	0.000
z	0.000	0.000	-42.128

Traceless
	x	y	z
x	1.760	-0.679	0.000
y	-0.679	0.633	0.000
z	0.000	0.000	-2.393

Polar
3z²-r²	-4.787
x²-y²	0.751
xy	-0.679
xz	0.000
yz	0.000

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

	x	y	z
x	9.848	0.980	0.000
y	0.980	11.049	0.000
z	0.000	0.000	7.911

<r²> (average value of r²) Å²

<r²>	191.582
(<r²>)^1/2	13.841

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

using model chemistry: HF/cc-pVDZ

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: HF/cc-pVDZ

States and conformations

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