CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-311G*

	hartrees
Energy at 0K	-235.595900
Energy at 298.15K	-235.608218
HF Energy	-235.320117
Nuclear repulsion energy	243.575980

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 B2PLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3233	25.09
2	A'	3151	3151	17.75
3	A'	3138	3138	30.33
4	A'	3131	3131	34.40
5	A'	3124	3124	86.98
6	A'	3058	3058	26.95
7	A'	3052	3052	7.48
8	A'	3050	3050	25.43
9	A'	1710	1710	14.70
10	A'	1546	1546	11.48
11	A'	1541	1541	6.56
12	A'	1528	1528	13.23
13	A'	1474	1474	1.45
14	A'	1448	1448	5.22
15	A'	1439	1439	8.10
16	A'	1361	1361	3.36
17	A'	1323	1323	0.18
18	A'	1208	1208	2.32
19	A'	1126	1126	9.88
20	A'	1023	1023	1.28
21	A'	978	978	0.59
22	A'	912	912	1.35
23	A'	738	738	0.98
24	A'	526	526	0.97
25	A'	447	447	0.89
26	A'	335	335	0.17
27	A'	280	280	0.40
28	A'	264	264	0.09
29	A"	3129	3129	16.98
30	A"	3120	3120	6.24
31	A"	3106	3106	28.24
32	A"	3051	3051	27.68
33	A"	1533	1533	0.14
34	A"	1522	1522	1.50
35	A"	1511	1511	11.33
36	A"	1424	1424	7.47
37	A"	1364	1364	1.74
38	A"	1140	1140	3.24
39	A"	1079	1079	0.12
40	A"	978	978	0.02
41	A"	943	943	1.09
42	A"	901	901	45.58
43	A"	746	746	0.75
44	A"	555	555	8.79
45	A"	265	265	0.06
46	A"	214	214	0.52
47	A"	165	165	0.15
48	A"	37	37	0.15

Unscaled Zero Point Vibrational Energy (zpe) 36461.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36461.9 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 B2PLYP/6-311G*

A	B	C
0.14755	0.08308	0.08222

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.954	-1.817	0.000
C2	-0.064	-0.819	0.000
C3	-0.518	0.631	0.000
C4	1.420	-1.095	0.000
C5	-0.064	1.377	1.263
C6	-0.064	1.377	-1.263
H7	-0.646	-2.857	0.000
H8	-2.022	-1.626	0.000
H9	-1.614	0.620	0.000
H10	1.618	-2.168	0.000
H11	1.909	-0.665	-0.878
H12	1.909	-0.665	0.878
H13	-0.495	2.381	1.290
H14	-0.377	0.851	2.168
H15	1.023	1.488	1.296
H16	-0.495	2.381	-1.290
H17	-0.377	0.851	-2.168
H18	1.023	1.488	-1.296

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3375	2.4860	2.4806	3.5482	3.5482	1.0850	1.0849	2.5246	2.5953	3.2085	3.2085	4.4158	3.4854	4.0632	4.4158	3.4854	4.0632
C2	1.3375		1.5189	1.5088	2.5332	2.5332	2.1203	2.1180	2.1147	2.1557	2.1651	2.1651	3.4768	2.7539	2.8603	3.4768	2.7539	2.8603
C3	2.4860	1.5189		2.5949	1.5363	1.5363	3.4903	2.7117	1.0956	3.5204	2.8887	2.8887	2.1747	2.1833	2.1886	2.1747	2.1833	2.1886
C4	2.4806	1.5088	2.5949		3.1476	3.1476	2.7151	3.4820	3.4846	1.0907	1.0935	1.0935	4.1728	3.4226	2.9172	4.1728	3.4226	2.9172
C5	3.5482	2.5332	1.5363	3.1476		2.5269	4.4571	3.8013	2.1385	4.1216	3.5567	2.8658	1.0929	1.0921	1.0926	2.7776	3.4852	2.7826
C6	3.5482	2.5332	1.5363	3.1476	2.5269		4.4571	3.8013	2.1385	4.1216	2.8658	3.5567	2.7776	3.4852	2.7826	1.0929	1.0921	1.0926
H7	1.0850	2.1203	3.4903	2.7151	4.4571	4.4571		1.8462	3.6093	2.3665	3.4793	3.4793	5.3971	4.3037	4.8320	5.3971	4.3037	4.8320
H8	1.0849	2.1180	2.7117	3.4820	3.8013	3.8013	1.8462		2.2827	3.6795	4.1410	4.1410	4.4783	3.6794	4.5440	4.4783	3.6794	4.5440
H9	2.5246	2.1147	1.0956	3.4846	2.1385	2.1385	3.6093	2.2827		4.2677	3.8518	3.8518	2.4535	2.5061	3.0636	2.4535	2.5061	3.0636
H10	2.5953	2.1557	3.5204	1.0907	4.1216	4.1216	2.3665	3.6795	4.2677		1.7643	1.7643	5.1785	4.2178	3.9240	5.1785	4.2178	3.9240
H11	3.2085	2.1651	2.8887	1.0935	3.5567	2.8658	3.4793	4.1410	3.8518	1.7643		1.7562	4.4454	4.0993	3.1859	3.9025	3.0317	2.3661
H12	3.2085	2.1651	2.8887	1.0935	2.8658	3.5567	3.4793	4.1410	3.8518	1.7643	1.7562		3.9025	3.0317	2.3661	4.4454	4.0993	3.1859
H13	4.4158	3.4768	2.1747	4.1728	1.0929	2.7776	5.3971	4.4783	2.4535	5.1785	4.4454	3.9025		1.7677	1.7607	2.5805	3.7831	3.1286
H14	3.4854	2.7539	2.1833	3.4226	1.0921	3.4852	4.3037	3.6794	2.5061	4.2178	4.0993	3.0317	1.7677		1.7682	3.7831	4.3351	3.7898
H15	4.0632	2.8603	2.1886	2.9172	1.0926	2.7826	4.8320	4.5440	3.0636	3.9240	3.1859	2.3661	1.7607	1.7682		3.1286	3.7898	2.5918
H16	4.4158	3.4768	2.1747	4.1728	2.7776	1.0929	5.3971	4.4783	2.4535	5.1785	3.9025	4.4454	2.5805	3.7831	3.1286		1.7677	1.7607
H17	3.4854	2.7539	2.1833	3.4226	3.4852	1.0921	4.3037	3.6794	2.5061	4.2178	3.0317	4.0993	3.7831	4.3351	3.7898	1.7677		1.7682
H18	4.0632	2.8603	2.1886	2.9172	2.7826	1.0926	4.8320	4.5440	3.0636	3.9240	2.3661	3.1859	3.1286	3.7898	2.5918	1.7607	1.7682

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	120.865	C1	C2	C4	121.157
C2	C1	H7	121.806	C2	C1	H8	121.591
C2	C3	C5	112.023	C2	C3	C6	112.023
C2	C3	H9	106.850	C2	C4	H10	111.030
C2	C4	H11	111.614	C2	C4	H12	111.614
C3	C2	C4	117.977	C3	C5	H13	110.476
C3	C5	H14	111.206	C3	C5	H15	111.603
C3	C6	H16	110.476	C3	C6	H17	111.206
C3	C6	H18	111.603	C5	C3	C6	110.650
C5	C3	H9	107.505	C6	C3	H9	107.505
H7	C1	H8	116.603	H10	C4	H11	107.759
H10	C4	H12	107.759	H11	C4	H12	106.847
H13	C5	H14	107.998	H13	C5	H15	107.333
H14	C5	H15	108.063	H16	C6	H17	107.998
H16	C6	H18	107.333	H17	C6	H18	108.063

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.462
2	C	0.134
3	C	-0.286
4	C	-0.690
5	C	-0.620
6	C	-0.620
7	H	0.198
8	H	0.199
9	H	0.207
10	H	0.220
11	H	0.224
12	H	0.224
13	H	0.212
14	H	0.218
15	H	0.207
16	H	0.212
17	H	0.218
18	H	0.207

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

	x	y	z	Total
	0.234	0.321	0.000	0.397
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.611	-0.673	0.000
y	-0.673	-40.293	0.000
z	0.000	0.000	-42.429

Traceless
	x	y	z
x	1.750	-0.673	0.000
y	-0.673	0.727	0.000
z	0.000	0.000	-2.477

Polar
3z²-r²	-4.955
x²-y²	0.682
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	10.154	0.809	0.000
y	0.809	11.475	0.000
z	0.000	0.000	8.410

<r²> (average value of r²) Å²

<r²>	191.527
(<r²>)^1/2	13.839

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

using model chemistry: B2PLYP/6-311G*

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: B2PLYP/6-311G*

States and conformations

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