CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-235.690612
Energy at 298.15K	-235.702697
HF Energy	-235.690612
Nuclear repulsion energy	241.027693

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3114	27.77
2	A'	3068	3043	15.13
3	A'	3042	3017	29.78
4	A'	3035	3011	31.44
5	A'	3029	3004	87.96
6	A'	2969	2945	33.39
7	A'	2958	2934	11.82
8	A'	2946	2922	20.94
9	A'	1666	1652	11.62
10	A'	1505	1493	6.31
11	A'	1498	1486	3.75
12	A'	1487	1475	7.88
13	A'	1439	1428	0.36
14	A'	1408	1397	0.75
15	A'	1399	1387	4.09
16	A'	1325	1314	6.08
17	A'	1268	1258	0.77
18	A'	1165	1156	2.72
19	A'	1095	1086	11.87
20	A'	996	988	1.53
21	A'	938	930	0.89
22	A'	871	864	1.32
23	A'	706	701	1.15
24	A'	510	506	1.04
25	A'	432	429	1.06
26	A'	323	321	0.23
27	A'	271	268	0.50
28	A'	247	245	0.04
29	A"	3034	3009	24.01
30	A"	3023	2999	1.81
31	A"	2999	2975	32.56
32	A"	2964	2940	25.23
33	A"	1490	1478	0.05
34	A"	1484	1472	0.53
35	A"	1470	1458	6.20
36	A"	1383	1372	1.16
37	A"	1320	1310	4.48
38	A"	1092	1083	1.62
39	A"	1049	1041	1.43
40	A"	942	934	0.01
41	A"	915	907	1.38
42	A"	885	878	34.60
43	A"	722	717	0.33
44	A"	538	534	5.47
45	A"	247	245	0.02
46	A"	212	211	0.26
47	A"	165	164	0.14
48	A"	51	50	0.12

Unscaled Zero Point Vibrational Energy (zpe) 35360.4 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 35074.0 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 BLYP/6-31G*

A	B	C
0.14469	0.08112	0.08042

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.965	-1.830	0.000
C2	-0.064	-0.828	0.000
C3	-0.518	0.638	0.000
C4	1.430	-1.119	0.000
C5	-0.064	1.395	1.278
C6	-0.064	1.395	-1.278
H7	-0.659	-2.882	0.000
H8	-2.043	-1.639	0.000
H9	-1.624	0.630	0.000
H10	1.623	-2.204	0.000
H11	1.933	-0.688	-0.885
H12	1.933	-0.688	0.885
H13	-0.485	2.415	1.292
H14	-0.399	0.875	2.191
H15	1.035	1.492	1.325
H16	-0.485	2.415	-1.292
H17	-0.399	0.875	-2.191
H18	1.035	1.492	-1.325

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3480	2.5082	2.4981	3.5847	3.5847	1.0950	1.0950	2.5471	2.6140	3.2375	3.2375	4.4638	3.5266	4.0978	4.4638	3.5266	4.0978
C2	1.3480		1.5345	1.5218	2.5643	2.5643	2.1389	2.1388	2.1355	2.1764	2.1881	2.1881	3.5163	2.7947	2.8886	3.5163	2.7947	2.8886
C3	2.5082	1.5345		2.6235	1.5536	1.5536	3.5226	2.7397	1.1061	3.5577	2.9238	2.9238	2.1976	2.2067	2.2133	2.1976	2.2067	2.2133
C4	2.4981	1.5218	2.6235		3.1917	3.1917	2.7338	3.5115	3.5197	1.1016	1.1053	1.1053	4.2225	3.4814	2.9547	4.2225	3.4814	2.9547
C5	3.5847	2.5643	1.5536	3.1917		2.5558	4.5038	3.8413	2.1575	4.1749	3.6064	2.9122	1.1038	1.1030	1.1037	2.7965	3.5234	2.8273
C6	3.5847	2.5643	1.5536	3.1917	2.5558		4.5038	3.8413	2.1575	4.1749	2.9122	3.6064	2.7965	3.5234	2.8273	1.1038	1.1030	1.1037
H7	1.0950	2.1389	3.5226	2.7338	4.5038	4.5038		1.8600	3.6420	2.3807	3.5091	3.5091	5.4554	4.3567	4.8742	5.4554	4.3567	4.8742
H8	1.0950	2.1388	2.7397	3.5115	3.8413	3.8413	1.8600		2.3068	3.7086	4.1821	4.1821	4.5311	3.7174	4.5857	4.5311	3.7174	4.5857
H9	2.5471	2.1355	1.1061	3.5197	2.1575	2.1575	3.6420	2.3068		4.3095	3.8952	3.8952	2.4808	2.5220	3.0937	2.4808	2.5220	3.0937
H10	2.6140	2.1764	3.5577	1.1016	4.1749	4.1749	2.3807	3.7086	4.3095		1.7821	1.7821	5.2391	4.2853	3.9699	5.2391	4.2853	3.9699
H11	3.2375	2.1881	2.9238	1.1053	3.6064	2.9122	3.5091	4.1821	3.8952	1.7821		1.7704	4.4964	4.1642	3.2321	3.9553	3.0958	2.3986
H12	3.2375	2.1881	2.9238	1.1053	2.9122	3.6064	3.5091	4.1821	3.8952	1.7821	1.7704		3.9553	3.0958	2.3986	4.4964	4.1642	3.2321
H13	4.4638	3.5163	2.1976	4.2225	1.1038	2.7965	5.4554	4.5311	2.4808	5.2391	4.4964	3.9553		1.7859	1.7788	2.5831	3.8088	3.1642
H14	3.5266	2.7947	2.2067	3.4814	1.1030	3.5234	4.3567	3.7174	2.5220	4.2853	4.1642	3.0958	1.7859		1.7846	3.8088	4.3813	3.8471
H15	4.0978	2.8886	2.2133	2.9547	1.1037	2.8273	4.8742	4.5857	3.0937	3.9699	3.2321	2.3986	1.7788	1.7846		3.1642	3.8471	2.6510
H16	4.4638	3.5163	2.1976	4.2225	2.7965	1.1038	5.4554	4.5311	2.4808	5.2391	3.9553	4.4964	2.5831	3.8088	3.1642		1.7859	1.7788
H17	3.5266	2.7947	2.2067	3.4814	3.5234	1.1030	4.3567	3.7174	2.5220	4.2853	3.0958	4.1642	3.8088	4.3813	3.8471	1.7859		1.7846
H18	4.0978	2.8886	2.2133	2.9547	2.8273	1.1037	4.8742	4.5857	3.0937	3.9699	2.3986	3.2321	3.1642	3.8471	2.6510	1.7788	1.7846

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	120.818	C1	C2	C4	120.910
C2	C1	H7	121.868	C2	C1	H8	121.864
C2	C3	C5	112.275	C2	C3	C6	112.275
C2	C3	H9	106.825	C2	C4	H10	111.101
C2	C4	H11	111.816	C2	C4	H12	111.816
C3	C2	C4	118.272	C3	C5	H13	110.434
C3	C5	H14	111.198	C3	C5	H15	111.675
C3	C6	H16	110.434	C3	C6	H17	111.198
C3	C6	H18	111.675	C5	C3	C6	110.679
C5	C3	H9	107.225	C6	C3	H9	107.225
H7	C1	H8	116.268	H10	C4	H11	107.714
H10	C4	H12	107.714	H11	C4	H12	106.431
H13	C5	H14	108.048	H13	C5	H15	107.377
H14	C5	H15	107.948	H16	C6	H17	108.048
H16	C6	H18	107.377	H17	C6	H18	107.948

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.380
2	C	0.276
3	C	-0.105
4	C	-0.494
5	C	-0.411
6	C	-0.411
7	H	0.110
8	H	0.111
9	H	0.106
10	H	0.137
11	H	0.142
12	H	0.142
13	H	0.127
14	H	0.133
15	H	0.129
16	H	0.127
17	H	0.133
18	H	0.129

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

	x	y	z	Total
	0.294	0.385	0.000	0.485
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.992	-0.673	0.000
y	-0.673	-39.688	0.000
z	0.000	0.000	-41.151

Traceless
	x	y	z
x	1.427	-0.673	0.000
y	-0.673	0.384	0.000
z	0.000	0.000	-1.811

Polar
3z²-r²	-3.622
x²-y²	0.696
xy	-0.673
xz	0.000
yz	0.000

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

	x	y	z
x	9.899	0.751	0.000
y	0.751	11.312	0.000
z	0.000	0.000	7.801

<r²> (average value of r²) Å²

<r²>	194.754
(<r²>)^1/2	13.955

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

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

States and conformations

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