CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-234.262746
Energy at 298.15K	-234.275501
HF Energy	-234.262746
Nuclear repulsion energy	244.545759

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3048	23.98
2	A'	3275	2982	13.02
3	A'	3239	2949	30.90
4	A'	3223	2935	78.23
5	A'	3216	2928	89.35
6	A'	3170	2886	5.25
7	A'	3164	2880	35.22
8	A'	3158	2875	17.91
9	A'	1837	1673	32.34
10	A'	1630	1484	4.39
11	A'	1624	1478	7.93
12	A'	1614	1469	13.06
13	A'	1575	1434	0.89
14	A'	1543	1405	1.69
15	A'	1535	1398	5.41
16	A'	1457	1327	7.27
17	A'	1412	1285	0.24
18	A'	1288	1173	2.80
19	A'	1205	1097	7.36
20	A'	1094	996	0.86
21	A'	1035	943	0.44
22	A'	954	868	0.71
23	A'	769	700	0.59
24	A'	556	506	0.65
25	A'	480	437	1.17
26	A'	355	324	0.14
27	A'	297	271	0.57
28	A'	270	246	0.08
29	A"	3219	2930	5.06
30	A"	3212	2924	38.52
31	A"	3203	2916	15.75
32	A"	3154	2871	30.97
33	A"	1617	1472	0.27
34	A"	1606	1462	0.84
35	A"	1598	1455	7.34
36	A"	1522	1385	4.74
37	A"	1463	1332	2.16
38	A"	1213	1105	3.84
39	A"	1155	1051	0.47
40	A"	1044	951	51.09
41	A"	1032	940	0.44
42	A"	1001	911	0.17
43	A"	802	730	1.02
44	A"	604	550	10.16
45	A"	279	254	0.19
46	A"	229	208	0.52
47	A"	185	168	0.08
48	A"	44	40	0.11

Unscaled Zero Point Vibrational Energy (zpe) 38252.3 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 34824.8 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/aug-cc-pVTZ

A	B	C
0.14881	0.08330	0.08262

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-1.801	0.000
C2	-0.064	-0.821	0.000
C3	-0.512	0.631	0.000
C4	1.416	-1.111	0.000
C5	-0.064	1.378	1.261
C6	-0.064	1.378	-1.261
H7	-0.647	-2.832	0.000
H8	-2.005	-1.608	0.000
H9	-1.596	0.620	0.000
H10	1.598	-2.176	0.000
H11	1.900	-0.687	-0.872
H12	1.900	-0.687	0.872
H13	-0.495	2.373	1.280
H14	-0.382	0.858	2.157
H15	1.013	1.490	1.301
H16	-0.495	2.373	-1.280
H17	-0.382	0.858	-2.157
H18	1.013	1.490	-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		1.3197	2.4703	2.4621	3.5320	3.5320	1.0744	1.0745	2.5057	2.5738	3.1801	3.1801	4.3885	3.4702	4.0457	4.3885	3.4702	4.0457
C2	1.3197		1.5190	1.5080	2.5345	2.5345	2.0945	2.0942	2.1026	2.1453	2.1538	2.1538	3.4669	2.7517	2.8622	3.4669	2.7517	2.8622
C3	2.4703	1.5190		2.5979	1.5328	1.5328	3.4657	2.6906	1.0840	3.5120	2.8845	2.8845	2.1614	2.1730	2.1812	2.1614	2.1730	2.1812
C4	2.4621	1.5080	2.5979		3.1581	3.1581	2.6869	3.4564	3.4734	1.0811	1.0840	1.0840	4.1739	3.4294	2.9357	4.1739	3.4294	2.9357
C5	3.5320	2.5345	1.5328	3.1581		2.5225	4.4335	3.7777	2.1243	4.1215	3.5607	2.8770	1.0842	1.0835	1.0839	2.7625	3.4724	2.7819
C6	3.5320	2.5345	1.5328	3.1581	2.5225		4.4335	3.7777	2.1243	4.1215	2.8770	3.5607	2.7625	3.4724	2.7819	1.0842	1.0835	1.0839
H7	1.0744	2.0945	3.4657	2.6869	4.4335	4.4335		1.8283	3.5799	2.3396	3.4426	3.4426	5.3620	4.2827	4.8095	5.3620	4.2827	4.8095
H8	1.0745	2.0942	2.6906	3.4564	3.7777	3.7777	1.8283		2.2645	3.6479	4.1060	4.1060	4.4452	3.6561	4.5163	4.4452	3.6561	4.5163
H9	2.5057	2.1026	1.0840	3.4734	2.1243	2.1243	3.5799	2.2645		4.2453	3.8336	3.8336	2.4337	2.4869	3.0429	2.4337	2.4869	3.0429
H10	2.5738	2.1453	3.5120	1.0811	4.1215	4.1215	2.3396	3.6479	4.2453		1.7516	1.7516	5.1683	4.2169	3.9340	5.1683	4.2169	3.9340
H11	3.1801	2.1538	2.8845	1.0840	3.5607	2.8770	3.4426	4.1060	3.8336	1.7516		1.7448	4.4424	4.0960	3.2021	3.9076	3.0413	2.3902
H12	3.1801	2.1538	2.8845	1.0840	2.8770	3.5607	3.4426	4.1060	3.8336	1.7516	1.7448		3.9076	3.0413	2.3902	4.4424	4.0960	3.2021
H13	4.3885	3.4669	2.1614	4.1739	1.0842	2.7625	5.3620	4.4452	2.4337	5.1683	4.4424	3.9076		1.7540	1.7476	2.5594	3.7575	3.1168
H14	3.4702	2.7517	2.1730	3.4294	1.0835	3.4724	4.2827	3.6561	2.4869	4.2169	4.0960	3.0413	1.7540		1.7546	3.7575	4.3144	3.7823
H15	4.0457	2.8622	2.1812	2.9357	1.0839	2.7819	4.8095	4.5163	3.0429	3.9340	3.2021	2.3902	1.7476	1.7546		3.1168	3.7823	2.6022
H16	4.3885	3.4669	2.1614	4.1739	2.7625	1.0842	5.3620	4.4452	2.4337	5.1683	3.9076	4.4424	2.5594	3.7575	3.1168		1.7540	1.7476
H17	3.4702	2.7517	2.1730	3.4294	3.4724	1.0835	4.2827	3.6561	2.4869	4.2169	3.0413	4.0960	3.7575	4.3144	3.7823	1.7540		1.7546
H18	4.0457	2.8622	2.1812	2.9357	2.7819	1.0839	4.8095	4.5163	3.0429	3.9340	2.3902	3.2021	3.1168	3.7823	2.6022	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	120.812	C1	C2	C4	120.944
C2	C1	H7	121.718	C2	C1	H8	121.687
C2	C3	C5	112.301	C2	C3	C6	112.301
C2	C3	H9	106.560	C2	C4	H10	110.829
C2	C4	H11	111.336	C2	C4	H12	111.336
C3	C2	C4	118.244	C3	C5	H13	110.178
C3	C5	H14	111.151	C3	C5	H15	111.789
C3	C6	H16	110.178	C3	C6	H17	111.151
C3	C6	H18	111.789	C5	C3	C6	110.738
C5	C3	H9	107.297	C6	C3	H9	107.297
H7	C1	H8	116.595	H10	C4	H11	107.999
H10	C4	H12	107.999	H11	C4	H12	107.175
H13	C5	H14	108.031	H13	C5	H15	107.430
H14	C5	H15	108.108	H16	C6	H17	108.031
H16	C6	H18	107.430	H17	C6	H18	108.108

Electronic energy levels

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

Number	Element	Mulliken
1	C	-1.280
2	C	0.777
3	C	0.294
4	C	-0.978
5	C	-1.068
6	C	-1.068
7	H	0.383
8	H	0.289
9	H	0.264
10	H	0.245
11	H	0.230
12	H	0.230
13	H	0.235
14	H	0.310
15	H	0.296
16	H	0.235
17	H	0.310
18	H	0.296

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

	x	y	z	Total
	0.285	0.439	0.000	0.523
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.341	-0.765	0.000
y	-0.765	-40.256	0.000
z	0.000	0.000	-42.259

Traceless
	x	y	z
x	1.917	-0.765	0.000
y	-0.765	0.544	0.000
z	0.000	0.000	-2.461

Polar
3z²-r²	-4.922
x²-y²	0.916
xy	-0.765
xz	0.000
yz	0.000

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

	x	y	z
x	10.646	0.923	0.000
y	0.923	11.955	0.000
z	0.000	0.000	9.548

<r²> (average value of r²) Å²

<r²>	190.521
(<r²>)^1/2	13.803

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

using model chemistry: HF/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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