CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.267598
Energy at 298.15K	-234.280330
HF Energy	-234.267598
Nuclear repulsion energy	244.557201

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3038	24.24
2	A'	3278	2971	13.50
3	A'	3243	2939	31.04
4	A'	3227	2925	78.72
5	A'	3220	2918	89.28
6	A'	3173	2876	4.77
7	A'	3167	2870	36.02
8	A'	3161	2865	17.58
9	A'	1841	1668	30.56
10	A'	1630	1477	4.36
11	A'	1624	1472	8.18
12	A'	1614	1463	12.78
13	A'	1576	1428	0.93
14	A'	1544	1399	1.89
15	A'	1536	1392	5.44
16	A'	1458	1321	6.83
17	A'	1412	1280	0.29
18	A'	1288	1167	2.81
19	A'	1205	1092	7.42
20	A'	1094	992	0.87
21	A'	1036	939	0.45
22	A'	954	865	0.73
23	A'	769	697	0.62
24	A'	556	504	0.67
25	A'	480	435	1.20
26	A'	355	322	0.13
27	A'	297	270	0.56
28	A'	270	245	0.08
29	A"	3222	2921	5.09
30	A"	3216	2915	39.11
31	A"	3207	2906	16.56
32	A"	3157	2861	31.42
33	A"	1617	1466	0.28
34	A"	1606	1456	0.87
35	A"	1598	1449	7.56
36	A"	1522	1380	4.71
37	A"	1463	1326	2.00
38	A"	1213	1100	3.64
39	A"	1154	1046	0.59
40	A"	1046	948	51.55
41	A"	1032	936	0.33
42	A"	1001	907	0.16
43	A"	804	728	0.97
44	A"	604	548	9.69
45	A"	279	253	0.18
46	A"	229	208	0.46
47	A"	184	167	0.07
48	A"	45	40	0.11

Unscaled Zero Point Vibrational Energy (zpe) 38277.5 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34694.7 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 HF/Def2TZVPP

A	B	C
0.14883	0.08330	0.08262

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.946	-1.800	0.000
C2	-0.064	-0.820	0.000
C3	-0.513	0.631	0.000
C4	1.415	-1.109	0.000
C5	-0.064	1.377	1.261
C6	-0.064	1.377	-1.261
H7	-0.646	-2.831	0.000
H8	-2.003	-1.608	0.000
H9	-1.597	0.619	0.000
H10	1.598	-2.175	0.000
H11	1.899	-0.686	-0.872
H12	1.899	-0.686	0.872
H13	-0.494	2.372	1.279
H14	-0.383	0.857	2.157
H15	1.013	1.488	1.301
H16	-0.494	2.372	-1.279
H17	-0.383	0.857	-2.157
H18	1.013	1.488	-1.301

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3184	2.4686	2.4602	3.5296	3.5296	1.0743	1.0744	2.5042	2.5719	3.1779	3.1779	4.3865	3.4681	4.0421	4.3865	3.4681	4.0421
C2	1.3184		1.5182	1.5071	2.5329	2.5329	2.0935	2.0931	2.1018	2.1443	2.1527	2.1527	3.4652	2.7505	2.8596	3.4652	2.7505	2.8596
C3	2.4686	1.5182		2.5966	1.5323	1.5323	3.4642	2.6891	1.0839	3.5106	2.8829	2.8829	2.1606	2.1724	2.1805	2.1606	2.1724	2.1805
C4	2.4602	1.5071	2.5966		3.1555	3.1555	2.6853	3.4545	3.4719	1.0811	1.0839	1.0839	4.1710	3.4276	2.9320	4.1710	3.4276	2.9320
C5	3.5296	2.5329	1.5323	3.1555		2.5217	4.4310	3.7758	2.1243	4.1189	3.5581	2.8740	1.0840	1.0834	1.0837	2.7615	3.4714	2.7810
C6	3.5296	2.5329	1.5323	3.1555	2.5217		4.4310	3.7758	2.1243	4.1189	2.8740	3.5581	2.7615	3.4714	2.7810	1.0840	1.0834	1.0837
H7	1.0743	2.0935	3.4642	2.6853	4.4310	4.4310		1.8278	3.5784	2.3377	3.4408	3.4408	5.3599	4.2806	4.8057	5.3599	4.2806	4.8057
H8	1.0744	2.0931	2.6891	3.4545	3.7758	3.7758	1.8278		2.2631	3.6458	4.1038	4.1038	4.4439	3.6542	4.5135	4.4439	3.6542	4.5135
H9	2.5042	2.1018	1.0839	3.4719	2.1243	2.1243	3.5784	2.2631		4.2436	3.8318	3.8318	2.4340	2.4862	3.0426	2.4340	2.4862	3.0426
H10	2.5719	2.1443	3.5106	1.0811	4.1189	4.1189	2.3377	3.6458	4.2436		1.7517	1.7517	5.1656	4.2150	3.9302	5.1656	4.2150	3.9302
H11	3.1779	2.1527	2.8829	1.0839	3.5581	2.8740	3.4408	4.1038	3.8318	1.7517		1.7450	4.4392	4.0942	3.1986	3.9041	3.0392	2.3859
H12	3.1779	2.1527	2.8829	1.0839	2.8740	3.5581	3.4408	4.1038	3.8318	1.7517	1.7450		3.9041	3.0392	2.3859	4.4392	4.0942	3.1986
H13	4.3865	3.4652	2.1606	4.1710	1.0840	2.7615	5.3599	4.4439	2.4340	5.1656	4.4392	3.9041		1.7539	1.7476	2.5582	3.7564	3.1158
H14	3.4681	2.7505	2.1724	3.4276	1.0834	3.4714	4.2806	3.6542	2.4862	4.2150	4.0942	3.0392	1.7539		1.7546	3.7564	4.3132	3.7812
H15	4.0421	2.8596	2.1805	2.9320	1.0837	2.7810	4.8057	4.5135	3.0426	3.9302	3.1986	2.3859	1.7476	1.7546		3.1158	3.7812	2.6011
H16	4.3865	3.4652	2.1606	4.1710	2.7615	1.0840	5.3599	4.4439	2.4340	5.1656	3.9041	4.4392	2.5582	3.7564	3.1158		1.7539	1.7476
H17	3.4681	2.7505	2.1724	3.4276	3.4714	1.0834	4.2806	3.6542	2.4862	4.2150	3.0392	4.0942	3.7564	4.3132	3.7812	1.7539		1.7546
H18	4.0421	2.8596	2.1805	2.9320	2.7810	1.0837	4.8057	4.5135	3.0426	3.9302	2.3859	3.1986	3.1158	3.7812	2.6011	1.7476	1.7546

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	120.817	C1	C2	C4	120.937
C2	C1	H7	121.741	C2	C1	H8	121.695
C2	C3	C5	112.261	C2	C3	C6	112.261
C2	C3	H9	106.555	C2	C4	H10	110.814
C2	C4	H11	111.315	C2	C4	H12	111.315
C3	C2	C4	118.246	C3	C5	H13	110.165
C3	C5	H14	111.144	C3	C5	H15	111.776
C3	C6	H16	110.165	C3	C6	H17	111.144
C3	C6	H18	111.776	C5	C3	C6	110.745
C5	C3	H9	107.340	C6	C3	H9	107.340
H7	C1	H8	116.565	H10	C4	H11	108.013
H10	C4	H12	108.013	H11	C4	H12	107.205
H13	C5	H14	108.038	H13	C5	H15	107.448
H14	C5	H15	108.117	H16	C6	H17	108.038
H16	C6	H18	107.448	H17	C6	H18	108.117

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.155
2	C	-0.051
3	C	0.176
4	C	-0.199
5	C	-0.231
6	C	-0.231
7	H	0.054
8	H	0.051
9	H	0.019
10	H	0.069
11	H	0.066
12	H	0.066
13	H	0.061
14	H	0.072
15	H	0.050
16	H	0.061
17	H	0.072
18	H	0.050

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

	x	y	z	Total
	0.281	0.427	0.000	0.511
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.345	-0.775	0.000
y	-0.775	-40.236	0.000
z	0.000	0.000	-42.243

Traceless
	x	y	z
x	1.894	-0.775	0.000
y	-0.775	0.559	0.000
z	0.000	0.000	-2.453

Polar
3z²-r²	-4.906
x²-y²	0.890
xy	-0.775
xz	0.000
yz	0.000

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

	x	y	z
x	10.434	0.958	0.000
y	0.958	11.738	0.000
z	0.000	0.000	9.106

<r²> (average value of r²) Å²

<r²>	190.503
(<r²>)^1/2	13.802

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

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