CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-235.809317
Energy at 298.15K	-235.821590
HF Energy	-235.809317
Nuclear repulsion energy	243.967951

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3102	19.00
2	A'	3173	3019	10.58
3	A'	3163	3010	21.75
4	A'	3156	3003	24.62
5	A'	3148	2995	68.95
6	A'	3069	2920	34.59
7	A'	3067	2918	4.34
8	A'	3062	2913	18.74
9	A'	1749	1664	15.84
10	A'	1529	1455	8.59
11	A'	1521	1448	6.38
12	A'	1507	1434	11.50
13	A'	1465	1394	0.95
14	A'	1431	1362	3.56
15	A'	1422	1353	8.60
16	A'	1352	1286	3.75
17	A'	1322	1258	0.38
18	A'	1200	1141	2.56
19	A'	1118	1064	13.30
20	A'	1011	962	1.75
21	A'	978	931	0.64
22	A'	917	872	1.84
23	A'	744	708	1.37
24	A'	523	498	1.45
25	A'	441	420	0.85
26	A'	331	315	0.26
27	A'	277	263	0.48
28	A'	260	247	0.07
29	A"	3155	3002	18.04
30	A"	3144	2991	0.21
31	A"	3126	2974	22.35
32	A"	3065	2916	24.76
33	A"	1512	1439	0.14
34	A"	1504	1431	0.87
35	A"	1488	1416	9.28
36	A"	1408	1340	5.77
37	A"	1351	1286	1.74
38	A"	1142	1086	1.79
39	A"	1071	1019	0.95
40	A"	974	927	0.17
41	A"	935	890	14.45
42	A"	927	882	28.35
43	A"	748	711	0.56
44	A"	556	529	7.17
45	A"	260	247	0.01
46	A"	214	204	0.43
47	A"	162	154	0.19
48	A"	39	37	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36485.4 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 34715.9 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 mPW1PW91/6-31G**

A	B	C
0.14820	0.08338	0.08254

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.952	-1.813	0.000
C2	-0.063	-0.817	0.000
C3	-0.516	0.630	0.000
C4	1.415	-1.094	0.000
C5	-0.063	1.374	1.261
C6	-0.063	1.374	-1.261
H7	-0.643	-2.853	0.000
H8	-2.021	-1.621	0.000
H9	-1.613	0.617	0.000
H10	1.613	-2.168	0.000
H11	1.906	-0.663	-0.878
H12	1.906	-0.663	0.878
H13	-0.486	2.383	1.282
H14	-0.384	0.852	2.165
H15	1.025	1.477	1.297
H16	-0.486	2.383	-1.282
H17	-0.384	0.852	-2.165
H18	1.025	1.477	-1.297

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3345	2.4812	2.4733	3.5406	3.5406	1.0857	1.0857	2.5182	2.5891	3.2030	3.2030	4.4117	3.4804	4.0511	4.4117	3.4804	4.0511
C2	1.3345		1.5163	1.5040	2.5281	2.5281	2.1172	2.1160	2.1114	2.1526	2.1617	2.1617	3.4731	2.7530	2.8510	3.4731	2.7530	2.8510
C3	2.4812	1.5163		2.5891	1.5324	1.5324	3.4857	2.7076	1.0966	3.5158	2.8829	2.8829	2.1720	2.1809	2.1854	2.1720	2.1809	2.1854
C4	2.4733	1.5040	2.5891		3.1415	3.1415	2.7070	3.4756	3.4781	1.0914	1.0949	1.0949	4.1653	3.4229	2.9060	4.1653	3.4229	2.9060
C5	3.5406	2.5281	1.5324	3.1415		2.5211	4.4496	3.7939	2.1363	4.1165	3.5503	2.8592	1.0937	1.0929	1.0940	2.7680	3.4804	2.7815
C6	3.5406	2.5281	1.5324	3.1415	2.5211		4.4496	3.7939	2.1363	4.1165	2.8592	3.5503	2.7680	3.4804	2.7815	1.0937	1.0929	1.0940
H7	1.0857	2.1172	3.4857	2.7070	4.4496	4.4496		1.8483	3.6036	2.3575	3.4734	3.4734	5.3932	4.2998	4.8181	5.3932	4.2998	4.8181
H8	1.0857	2.1160	2.7076	3.4756	3.7939	3.7939	1.8483		2.2753	3.6742	4.1360	4.1360	4.4757	3.6722	4.5340	4.4757	3.6722	4.5340
H9	2.5182	2.1114	1.0966	3.4781	2.1363	2.1363	3.6036	2.2753		4.2616	3.8461	3.8461	2.4558	2.5008	3.0629	2.4558	2.5008	3.0629
H10	2.5891	2.1526	3.5158	1.0914	4.1165	4.1165	2.3575	3.6742	4.2616		1.7668	1.7668	5.1728	4.2188	3.9127	5.1728	4.2188	3.9127
H11	3.2030	2.1617	2.8829	1.0949	3.5503	2.8592	3.4734	4.1360	3.8461	1.7668		1.7570	4.4349	4.0996	3.1759	3.8939	3.0328	2.3514
H12	3.2030	2.1617	2.8829	1.0949	2.8592	3.5503	3.4734	4.1360	3.8461	1.7668	1.7570		3.8939	3.0328	2.3514	4.4349	4.0996	3.1759
H13	4.4117	3.4731	2.1720	4.1653	1.0937	2.7680	5.3932	4.4757	2.4558	5.1728	4.4349	3.8939		1.7700	1.7624	2.5646	3.7736	3.1238
H14	3.4804	2.7530	2.1809	3.4229	1.0929	3.4804	4.2998	3.6722	2.5008	4.2188	4.0996	3.0328	1.7700		1.7696	3.7736	4.3310	3.7902
H15	4.0511	2.8510	2.1854	2.9060	1.0940	2.7815	4.8181	4.5340	3.0629	3.9127	3.1759	2.3514	1.7624	1.7696		3.1238	3.7902	2.5939
H16	4.4117	3.4731	2.1720	4.1653	2.7680	1.0937	5.3932	4.4757	2.4558	5.1728	3.8939	4.4349	2.5646	3.7736	3.1238		1.7700	1.7624
H17	3.4804	2.7530	2.1809	3.4229	3.4804	1.0929	4.2998	3.6722	2.5008	4.2188	3.0328	4.0996	3.7736	4.3310	3.7902	1.7700		1.7696
H18	4.0511	2.8510	2.1854	2.9060	2.7815	1.0940	4.8181	4.5340	3.0629	3.9127	2.3514	3.1759	3.1238	3.7902	2.5939	1.7624	1.7696

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	120.868	C1	C2	C4	121.117
C2	C1	H7	121.715	C2	C1	H8	121.595
C2	C3	C5	112.038	C2	C3	C6	112.038
C2	C3	H9	106.717	C2	C4	H10	111.078
C2	C4	H11	111.595	C2	C4	H12	111.595
C3	C2	C4	118.015	C3	C5	H13	110.481
C3	C5	H14	111.235	C3	C5	H15	111.530
C3	C6	H16	110.481	C3	C6	H17	111.235
C3	C6	H18	111.530	C5	C3	C6	110.688
C5	C3	H9	107.536	C6	C3	H9	107.536
H7	C1	H8	116.690	H10	C4	H11	107.824
H10	C4	H12	107.824	H11	C4	H12	106.706
H13	C5	H14	108.085	H13	C5	H15	107.329
H14	C5	H15	108.022	H16	C6	H17	108.085
H16	C6	H18	107.329	H17	C6	H18	108.022

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.347
2	C	0.164
3	C	-0.172
4	C	-0.441
5	C	-0.385
6	C	-0.385
7	H	0.115
8	H	0.116
9	H	0.127
10	H	0.137
11	H	0.141
12	H	0.141
13	H	0.130
14	H	0.137
15	H	0.127
16	H	0.130
17	H	0.137
18	H	0.127

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

	x	y	z	Total
	0.294	0.391	0.000	0.489
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.309	-0.680	0.000
y	-0.680	-38.966	0.000
z	0.000	0.000	-40.796

Traceless
	x	y	z
x	1.572	-0.680	0.000
y	-0.680	0.586	0.000
z	0.000	0.000	-2.158

Polar
3z²-r²	-4.316
x²-y²	0.658
xy	-0.680
xz	0.000
yz	0.000

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

	x	y	z
x	9.707	0.801	0.000
y	0.801	11.011	0.000
z	0.000	0.000	7.686

<r²> (average value of r²) Å²

<r²>	190.032
(<r²>)^1/2	13.785

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

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