CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-235.942825
Energy at 298.15K	-235.955125
HF Energy	-235.942825
Nuclear repulsion energy	243.720215

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3095	20.58
2	A'	3125	3021	12.07
3	A'	3103	3000	23.11
4	A'	3093	2990	37.16
5	A'	3087	2984	73.03
6	A'	3029	2928	32.24
7	A'	3023	2923	5.06
8	A'	3019	2918	18.58
9	A'	1705	1649	21.73
10	A'	1514	1463	6.92
11	A'	1508	1458	6.75
12	A'	1496	1447	12.94
13	A'	1455	1406	0.28
14	A'	1420	1373	2.85
15	A'	1411	1364	7.58
16	A'	1345	1300	3.39
17	A'	1301	1257	0.33
18	A'	1189	1149	2.24
19	A'	1114	1077	9.44
20	A'	1013	980	1.35
21	A'	960	928	1.14
22	A'	895	865	1.34
23	A'	727	703	1.09
24	A'	522	505	0.85
25	A'	447	432	0.99
26	A'	332	321	0.15
27	A'	277	268	0.51
28	A'	246	237	0.07
29	A"	3090	2988	17.59
30	A"	3081	2979	2.33
31	A"	3066	2964	23.33
32	A"	3023	2922	26.03
33	A"	1499	1450	0.07
34	A"	1491	1442	0.82
35	A"	1480	1430	8.38
36	A"	1398	1351	4.92
37	A"	1347	1303	2.73
38	A"	1119	1082	2.98
39	A"	1065	1029	0.52
40	A"	963	931	0.00
41	A"	934	903	17.43
42	A"	927	897	22.99
43	A"	742	718	0.68
44	A"	557	539	8.20
45	A"	254	246	0.14
46	A"	213	205	0.35
47	A"	171	166	0.10
48	A"	46	45	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36011.4 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 34812.2 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.14783	0.08295	0.08224

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.953	-1.810	0.000
C2	-0.063	-0.821	0.000
C3	-0.513	0.630	0.000
C4	1.417	-1.105	0.000
C5	-0.063	1.380	1.265
C6	-0.063	1.380	-1.265
H7	-0.650	-2.850	0.000
H8	-2.019	-1.616	0.000
H9	-1.606	0.617	0.000
H10	1.608	-2.177	0.000
H11	1.907	-0.675	-0.877
H12	1.907	-0.675	0.877
H13	-0.485	2.386	1.279
H14	-0.391	0.863	2.167
H15	1.022	1.480	1.308
H16	-0.485	2.386	-1.279
H17	-0.391	0.863	-2.167
H18	1.022	1.480	-1.308

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3309	2.4803	2.4728	3.5451	3.5451	1.0829	1.0830	2.5140	2.5877	3.1994	3.1994	4.4123	3.4870	4.0548	4.4123	3.4870	4.0548
C2	1.3309		1.5195	1.5068	2.5381	2.5381	2.1121	2.1107	2.1092	2.1522	2.1610	2.1610	3.4786	2.7640	2.8608	3.4786	2.7640	2.8608
C3	2.4803	1.5195		2.5950	1.5370	1.5370	3.4831	2.7041	1.0930	3.5185	2.8857	2.8857	2.1726	2.1831	2.1885	2.1726	2.1831	2.1885
C4	2.4728	1.5068	2.5950		3.1561	3.1561	2.7050	3.4731	3.4787	1.0890	1.0922	1.0922	4.1760	3.4404	2.9235	4.1760	3.4404	2.9235
C5	3.5451	2.5381	1.5370	3.1561		2.5290	4.4534	3.7939	2.1352	4.1280	3.5620	2.8729	1.0914	1.0906	1.0913	2.7680	3.4859	2.7939
C6	3.5451	2.5381	1.5370	3.1561	2.5290		4.4534	3.7939	2.1352	4.1280	2.8729	3.5620	2.7680	3.4859	2.7939	1.0914	1.0906	1.0913
H7	1.0829	2.1121	3.4831	2.7050	4.4534	4.4534		1.8431	3.5967	2.3566	3.4690	3.4690	5.3927	4.3068	4.8225	5.3927	4.3068	4.8225
H8	1.0830	2.1107	2.7041	3.4731	3.7939	3.7939	1.8431		2.2709	3.6701	4.1304	4.1304	4.4725	3.6726	4.5323	4.4725	3.6726	4.5323
H9	2.5140	2.1092	1.0930	3.4787	2.1352	2.1352	3.5967	2.2709		4.2588	3.8441	3.8441	2.4539	2.4965	3.0598	2.4539	2.4965	3.0598
H10	2.5877	2.1522	3.5185	1.0890	4.1280	4.1280	2.3566	3.6701	4.2588		1.7640	1.7640	5.1805	4.2348	3.9275	5.1805	4.2348	3.9275
H11	3.1994	2.1610	2.8857	1.0922	3.5620	2.8729	3.4690	4.1304	3.8441	1.7640		1.7533	4.4430	4.1123	3.1936	3.9056	3.0515	2.3692
H12	3.1994	2.1610	2.8857	1.0922	2.8729	3.5620	3.4690	4.1304	3.8441	1.7640	1.7533		3.9056	3.0515	2.3692	4.4430	4.1123	3.1936
H13	4.4123	3.4786	2.1726	4.1760	1.0914	2.7680	5.3927	4.4725	2.4539	5.1805	4.4430	3.9056		1.7658	1.7589	2.5586	3.7694	3.1283
H14	3.4870	2.7640	2.1831	3.4404	1.0906	3.4859	4.3068	3.6726	2.4965	4.2348	4.1123	3.0515	1.7658		1.7658	3.7694	4.3345	3.8021
H15	4.0548	2.8608	2.1885	2.9235	1.0913	2.7939	4.8225	4.5323	3.0598	3.9275	3.1936	2.3692	1.7589	1.7658		3.1283	3.8021	2.6157
H16	4.4123	3.4786	2.1726	4.1760	2.7680	1.0914	5.3927	4.4725	2.4539	5.1805	3.9056	4.4430	2.5586	3.7694	3.1283		1.7658	1.7589
H17	3.4870	2.7640	2.1831	3.4404	3.4859	1.0906	4.3068	3.6726	2.4965	4.2348	3.0515	4.1123	3.7694	4.3345	3.8021	1.7658		1.7658
H18	4.0548	2.8608	2.1885	2.9235	2.7939	1.0913	4.8225	4.5323	3.0598	3.9275	2.3692	3.1936	3.1283	3.8021	2.6157	1.7589	1.7658

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	120.813	C1	C2	C4	121.123
C2	C1	H7	121.759	C2	C1	H8	121.610
C2	C3	C5	112.274	C2	C3	C6	112.274
C2	C3	H9	106.528	C2	C4	H10	110.990
C2	C4	H11	111.503	C2	C4	H12	111.503
C3	C2	C4	118.063	C3	C5	H13	110.348
C3	C5	H14	111.230	C3	C5	H15	111.626
C3	C6	H16	110.348	C3	C6	H17	111.230
C3	C6	H18	111.626	C5	C3	C6	110.718
C5	C3	H9	107.355	C6	C3	H9	107.355
H7	C1	H8	116.631	H10	C4	H11	107.943
H10	C4	H12	107.943	H11	C4	H12	106.760
H13	C5	H14	108.040	H13	C5	H15	107.387
H14	C5	H15	108.051	H16	C6	H17	108.040
H16	C6	H18	107.387	H17	C6	H18	108.051

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.313
2	C	0.104
3	C	-0.018
4	C	-0.297
5	C	-0.299
6	C	-0.299
7	H	0.100
8	H	0.100
9	H	0.079
10	H	0.096
11	H	0.095
12	H	0.095
13	H	0.093
14	H	0.099
15	H	0.087
16	H	0.093
17	H	0.099
18	H	0.087

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

	x	y	z	Total
	0.277	0.398	0.000	0.485
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.543	-0.769	0.000
y	-0.769	-40.347	0.000
z	0.000	0.000	-42.052

Traceless
	x	y	z
x	1.656	-0.769	0.000
y	-0.769	0.450	0.000
z	0.000	0.000	-2.106

Polar
3z²-r²	-4.213
x²-y²	0.804
xy	-0.769
xz	0.000
yz	0.000

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

	x	y	z
x	10.903	0.783	0.000
y	0.783	12.308	0.000
z	0.000	0.000	9.340

<r²> (average value of r²) Å²

<r²>	191.424
(<r²>)^1/2	13.836

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVTZ

States and conformations

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