CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-235.562837
Energy at 298.15K	-235.575085
HF Energy	-235.562837
Nuclear repulsion energy	243.634969

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 PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3126	15.87
2	A'	3157	3036	22.64
3	A'	3155	3033	2.23
4	A'	3145	3024	22.97
5	A'	3137	3016	58.62
6	A'	3055	2938	3.57
7	A'	3054	2936	39.40
8	A'	3049	2932	12.31
9	A'	1740	1673	18.41
10	A'	1484	1427	8.45
11	A'	1474	1417	7.62
12	A'	1460	1403	14.87
13	A'	1424	1369	1.33
14	A'	1394	1340	3.07
15	A'	1389	1336	7.25
16	A'	1331	1280	3.31
17	A'	1307	1256	0.35
18	A'	1183	1137	2.24
19	A'	1101	1059	12.07
20	A'	992	953	2.27
21	A'	970	933	0.66
22	A'	918	883	2.06
23	A'	746	717	1.39
24	A'	520	500	1.38
25	A'	435	418	0.82
26	A'	329	316	0.22
27	A'	276	266	0.58
28	A'	254	244	0.03
29	A"	3144	3023	14.51
30	A"	3133	3013	0.41
31	A"	3119	2999	16.92
32	A"	3049	2932	24.57
33	A"	1465	1408	0.10
34	A"	1457	1400	0.64
35	A"	1442	1386	9.76
36	A"	1375	1322	6.65
37	A"	1332	1281	1.82
38	A"	1140	1096	2.02
39	A"	1049	1009	0.36
40	A"	964	927	0.43
41	A"	922	886	20.22
42	A"	916	881	15.44
43	A"	741	712	0.63
44	A"	554	532	8.23
45	A"	255	245	0.06
46	A"	214	205	0.43
47	A"	164	158	0.22
48	A"	41	39	0.18

Unscaled Zero Point Vibrational Energy (zpe) 36101.1 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 34711.2 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 PBE1PBE/cc-pVDZ

A	B	C
0.14797	0.08337	0.08248

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	-1.813	0.000
C2	-0.063	-0.816	0.000
C3	-0.514	0.631	0.000
C4	1.414	-1.095	0.000
C5	-0.063	1.373	1.260
C6	-0.063	1.373	-1.260
H7	-0.642	-2.861	0.000
H8	-2.030	-1.613	0.000
H9	-1.618	0.615	0.000
H10	1.614	-2.175	0.000
H11	1.908	-0.659	-0.884
H12	1.908	-0.659	0.884
H13	-0.484	2.390	1.281
H14	-0.389	0.850	2.171
H15	1.034	1.474	1.300
H16	-0.484	2.390	-1.281
H17	-0.389	0.850	-2.171
H18	1.034	1.474	-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		1.3380	2.4836	2.4755	3.5406	3.5406	1.0934	1.0935	2.5166	2.5946	3.2112	3.2112	4.4195	3.4820	4.0561	4.4195	3.4820	4.0561
C2	1.3380		1.5163	1.5022	2.5261	2.5261	2.1248	2.1233	2.1136	2.1578	2.1654	2.1654	3.4790	2.7562	2.8529	3.4790	2.7562	2.8529
C3	2.4836	1.5163		2.5874	1.5303	1.5303	3.4940	2.7088	1.1037	3.5217	2.8829	2.8829	2.1766	2.1858	2.1905	2.1766	2.1858	2.1905
C4	2.4755	1.5022	2.5874		3.1394	3.1394	2.7102	3.4830	3.4802	1.0988	1.1025	1.1025	4.1701	3.4270	2.9037	4.1701	3.4270	2.9037
C5	3.5406	2.5261	1.5303	3.1394		2.5196	4.4551	3.7921	2.1403	4.1215	3.5505	2.8553	1.1015	1.1008	1.1021	2.7694	3.4861	2.7870
C6	3.5406	2.5261	1.5303	3.1394	2.5196		4.4551	3.7921	2.1403	4.1215	2.8553	3.5505	2.7694	3.4861	2.7870	1.1015	1.1008	1.1021
H7	1.0934	2.1248	3.4940	2.7102	4.4551	4.4551		1.8662	3.6098	2.3580	3.4832	3.4832	5.4073	4.3063	4.8258	5.4073	4.3063	4.8258
H8	1.0935	2.1233	2.7088	3.4830	3.7921	3.7921	1.8662		2.2663	3.6874	4.1478	4.1478	4.4793	3.6709	4.5404	4.4793	3.6709	4.5404
H9	2.5166	2.1136	1.1037	3.4802	2.1403	2.1403	3.6098	2.2663		4.2693	3.8515	3.8515	2.4655	2.5058	3.0760	2.4655	2.5058	3.0760
H10	2.5946	2.1578	3.5217	1.0988	4.1215	4.1215	2.3580	3.6874	4.2693		1.7795	1.7795	5.1853	4.2279	3.9167	5.1853	4.2279	3.9167
H11	3.2112	2.1654	2.8829	1.1025	3.5505	2.8553	3.4832	4.1478	3.8515	1.7795		1.7676	4.4393	4.1092	3.1751	3.8959	3.0347	2.3419
H12	3.2112	2.1654	2.8829	1.1025	2.8553	3.5505	3.4832	4.1478	3.8515	1.7795	1.7676		3.8959	3.0347	2.3419	4.4393	4.1092	3.1751
H13	4.4195	3.4790	2.1766	4.1701	1.1015	2.7694	5.4073	4.4793	2.4655	5.1853	4.4393	3.8959		1.7820	1.7739	2.5624	3.7819	3.1322
H14	3.4820	2.7562	2.1858	3.4270	1.1008	3.4861	4.3063	3.6709	2.5058	4.2279	4.1092	3.0347	1.7820		1.7816	3.7819	4.3426	3.8037
H15	4.0561	2.8529	2.1905	2.9037	1.1021	2.7870	4.8258	4.5404	3.0760	3.9167	3.1751	2.3419	1.7739	1.7816		3.1322	3.8037	2.6008
H16	4.4195	3.4790	2.1766	4.1701	2.7694	1.1015	5.4073	4.4793	2.4655	5.1853	3.8959	4.4393	2.5624	3.7819	3.1322		1.7820	1.7739
H17	3.4820	2.7562	2.1858	3.4270	3.4861	1.1008	4.3063	3.6709	2.5058	4.2279	3.0347	4.1092	3.7819	4.3426	3.8037	1.7820		1.7816
H18	4.0561	2.8529	2.1905	2.9037	2.7870	1.1021	4.8258	4.5404	3.0760	3.9167	2.3419	3.1751	3.1322	3.8037	2.6008	1.7739	1.7816

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	120.815	C1	C2	C4	121.184
C2	C1	H7	121.499	C2	C1	H8	121.348
C2	C3	C5	112.025	C2	C3	C6	112.025
C2	C3	H9	106.485	C2	C4	H10	111.174
C2	C4	H11	111.555	C2	C4	H12	111.555
C3	C2	C4	118.001	C3	C5	H13	110.538
C3	C5	H14	111.314	C3	C5	H15	111.611
C3	C6	H16	110.538	C3	C6	H17	111.314
C3	C6	H18	111.611	C5	C3	C6	110.823
C5	C3	H9	107.592	C6	C3	H9	107.592
H7	C1	H8	117.153	H10	C4	H11	107.883
H10	C4	H12	107.883	H11	C4	H12	106.573
H13	C5	H14	108.031	H13	C5	H15	107.222
H14	C5	H15	107.954	H16	C6	H17	108.031
H16	C6	H18	107.222	H17	C6	H18	107.954

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.012
2	C	-0.212
3	C	-0.151
4	C	-0.004
5	C	-0.039
6	C	-0.039
7	H	0.025
8	H	0.025
9	H	0.012
10	H	0.041
11	H	0.054
12	H	0.054
13	H	0.039
14	H	0.044
15	H	0.039
16	H	0.039
17	H	0.044
18	H	0.039

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

	x	y	z	Total
	0.310	0.411	0.000	0.515
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.841	-0.736	0.000
y	-0.736	-39.521	0.000
z	0.000	0.000	-41.347

Traceless
	x	y	z
x	1.592	-0.736	0.000
y	-0.736	0.573	0.000
z	0.000	0.000	-2.166

Polar
3z²-r²	-4.331
x²-y²	0.679
xy	-0.736
xz	0.000
yz	0.000

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

	x	y	z
x	10.239	0.809	0.000
y	0.809	11.534	0.000
z	0.000	0.000	8.266

<r²> (average value of r²) Å²

<r²>	190.600
(<r²>)^1/2	13.806

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

using model chemistry: PBE1PBE/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: PBE1PBE/cc-pVDZ

States and conformations

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