CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-232.999352
Energy at 298.15K	-233.011220
HF Energy	-232.999352
Nuclear repulsion energy	241.577405

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3157	0.16
2	A'	3538	3109	2.08
3	A'	3534	3106	0.49
4	A'	3532	3104	2.65
5	A'	3438	3022	14.36
6	A'	3421	3007	1.86
7	A'	3358	2951	1.56
8	A'	3350	2944	0.74
9	A'	1898	1669	2.52
10	A'	1708	1502	2.58
11	A'	1704	1498	6.30
12	A'	1691	1486	5.32
13	A'	1599	1406	2.48
14	A'	1594	1401	0.69
15	A'	1574	1383	1.24
16	A'	1479	1300	7.19
17	A'	1430	1256	5.61
18	A'	1305	1147	3.96
19	A'	1206	1060	19.67
20	A'	1099	966	2.75
21	A'	1056	928	0.33
22	A'	985	865	1.12
23	A'	789	693	1.22
24	A'	547	481	1.49
25	A'	448	394	0.25
26	A'	340	299	0.25
27	A'	275	242	0.26
28	A'	243	214	0.02
29	A"	3536	3108	0.27
30	A"	3530	3103	0.36
31	A"	3505	3081	0.44
32	A"	3358	2951	2.06
33	A"	1702	1496	0.09
34	A"	1696	1491	0.10
35	A"	1682	1479	5.78
36	A"	1577	1386	0.63
37	A"	1488	1308	2.96
38	A"	1247	1096	1.52
39	A"	1165	1024	2.95
40	A"	1066	937	0.47
41	A"	1026	902	2.60
42	A"	997	876	21.56
43	A"	808	710	0.09
44	A"	575	505	3.61
45	A"	255	224	0.13
46	A"	214	188	0.24
47	A"	135	119	0.07
48	A"	30	27	0.05

Unscaled Zero Point Vibrational Energy (zpe) 40161.3 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 35297.7 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/STO-3G

A	B	C
0.14510	0.08158	0.08079

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.950	-1.832	0.000
C2	-0.066	-0.832	0.000
C3	-0.532	0.638	0.000
C4	1.438	-1.103	0.000
C5	-0.066	1.391	1.277
C6	-0.066	1.391	-1.277
H7	-0.638	-2.879	0.000
H8	-2.028	-1.648	0.000
H9	-1.635	0.628	0.000
H10	1.634	-2.182	0.000
H11	1.918	-0.665	-0.887
H12	1.918	-0.665	0.887
H13	-0.491	2.403	1.292
H14	-0.395	0.863	2.180
H15	1.027	1.479	1.304
H16	-0.491	2.403	-1.292
H17	-0.395	0.863	-2.180
H18	1.027	1.479	-1.304

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3348	2.5052	2.4972	3.5777	3.5777	1.0930	1.0930	2.5531	2.6077	3.2211	3.2211	4.4513	3.5104	4.0712	4.4513	3.5104	4.0712
C2	1.3348		1.5424	1.5283	2.5637	2.5637	2.1254	2.1249	2.1430	2.1706	2.1795	2.1795	3.5094	2.7812	2.8702	3.5094	2.7812	2.8702
C3	2.5052	1.5424		2.6296	1.5538	1.5538	3.5190	2.7322	1.1027	3.5561	2.9133	2.9133	2.1876	2.1963	2.1999	2.1876	2.1963	2.1999
C4	2.4972	1.5283	2.6296		3.1803	3.1803	2.7318	3.5085	3.5269	1.0965	1.0994	1.0994	4.2054	3.4614	2.9222	4.2054	3.4614	2.9222
C5	3.5777	2.5637	1.5538	3.1803		2.5534	4.4936	3.8363	2.1620	4.1578	3.5838	2.8836	1.0977	1.0976	1.0969	2.7935	3.5129	2.8042
C6	3.5777	2.5637	1.5538	3.1803	2.5534		4.4936	3.8363	2.1620	4.1578	2.8836	3.5838	2.7935	3.5129	2.8042	1.0977	1.0976	1.0969
H7	1.0930	2.1254	3.5190	2.7318	4.4936	4.4936		1.8568	3.6460	2.3759	3.4958	3.4958	5.4398	4.3375	4.8444	5.4398	4.3375	4.8444
H8	1.0930	2.1249	2.7322	3.5085	3.8363	3.8363	1.8568		2.3097	3.7002	4.1621	4.1621	4.5214	3.7045	4.5624	4.5214	3.7045	4.5624
H9	2.5531	2.1430	1.1027	3.5269	2.1620	2.1620	3.6460	2.3097		4.3103	3.8833	3.8833	2.4755	2.5190	3.0841	2.4755	2.5190	3.0841
H10	2.6077	2.1706	3.5561	1.0965	4.1578	4.1578	2.3759	3.7002	4.3103		1.7802	1.7802	5.2162	4.2595	3.9339	5.2162	4.2595	3.9339
H11	3.2211	2.1795	2.9133	1.0994	3.5838	2.8836	3.4958	4.1621	3.8833	1.7802		1.7734	4.4681	4.1344	3.1924	3.9219	3.0593	2.3591
H12	3.2211	2.1795	2.9133	1.0994	2.8836	3.5838	3.4958	4.1621	3.8833	1.7802	1.7734		3.9219	3.0593	2.3591	4.4681	4.1344	3.1924
H13	4.4513	3.5094	2.1876	4.2054	1.0977	2.7935	5.4398	4.5214	2.4755	5.2162	4.4681	3.9219		1.7807	1.7774	2.5841	3.8001	3.1463
H14	3.5104	2.7812	2.1963	3.4614	1.0976	3.5129	4.3375	3.7045	2.5190	4.2595	4.1344	3.0593	1.7807		1.7810	3.8001	4.3610	3.8141
H15	4.0712	2.8702	2.1999	2.9222	1.0969	2.8042	4.8444	4.5624	3.0841	3.9339	3.1924	2.3591	1.7774	1.7810		3.1463	3.8141	2.6084
H16	4.4513	3.5094	2.1876	4.2054	2.7935	1.0977	5.4398	4.5214	2.4755	5.2162	3.9219	4.4681	2.5841	3.8001	3.1463		1.7807	1.7774
H17	3.5104	2.7812	2.1963	3.4614	3.5129	1.0976	4.3375	3.7045	2.5190	4.2595	3.0593	4.1344	3.8001	4.3610	3.8141	1.7807		1.7810
H18	4.0712	2.8702	2.1999	2.9222	2.8042	1.0969	4.8444	4.5624	3.0841	3.9339	2.3591	3.1924	3.1463	3.8141	2.6084	1.7774	1.7810

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	120.909	C1	C2	C4	121.277
C2	C1	H7	121.877	C2	C1	H8	121.829
C2	C3	C5	111.790	C2	C3	C6	111.790
C2	C3	H9	107.051	C2	C4	H10	110.495
C2	C4	H11	111.028	C2	C4	H12	111.028
C3	C2	C4	117.814	C3	C5	H13	109.991
C3	C5	H14	110.681	C3	C5	H15	111.009
C3	C6	H16	109.991	C3	C6	H17	110.681
C3	C6	H18	111.009	C5	C3	C6	110.507
C5	C3	H9	107.736	C6	C3	H9	107.736
H7	C1	H8	116.293	H10	C4	H11	108.329
H10	C4	H12	108.329	H11	C4	H12	107.517
H13	C5	H14	108.417	H13	C5	H15	108.164
H14	C5	H15	108.498	H16	C6	H17	108.417
H16	C6	H18	108.164	H17	C6	H18	108.498

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.182
2	C	0.007
3	C	-0.053
4	C	-0.239
5	C	-0.231
6	C	-0.231
7	H	0.073
8	H	0.072
9	H	0.075
10	H	0.083
11	H	0.083
12	H	0.083
13	H	0.077
14	H	0.078
15	H	0.075
16	H	0.077
17	H	0.078
18	H	0.075

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

	x	y	z	Total
	0.242	0.339	0.000	0.416
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.154	-0.490	0.000
y	-0.490	-36.737	0.000
z	0.000	0.000	-37.887

Traceless
	x	y	z
x	1.158	-0.490	0.000
y	-0.490	0.284	0.000
z	0.000	0.000	-1.441

Polar
3z²-r²	-2.883
x²-y²	0.583
xy	-0.490
xz	0.000
yz	0.000

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

	x	y	z
x	5.262	0.659	0.000
y	0.659	6.020	0.000
z	0.000	0.000	3.671

<r²> (average value of r²) Å²

<r²>	191.892
(<r²>)^1/2	13.853

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

using model chemistry: mPW1PW91/STO-3G

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/STO-3G

States and conformations

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