CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-235.502452
Energy at 298.15K	-235.514524
HF Energy	-235.502452
Nuclear repulsion energy	242.205075

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3116	22.24
2	A'	3083	3038	11.94
3	A'	3068	3024	24.74
4	A'	3063	3019	22.03
5	A'	3054	3011	70.86
6	A'	2983	2940	31.43
7	A'	2973	2930	9.51
8	A'	2965	2922	19.80
9	A'	1681	1657	13.57
10	A'	1494	1473	8.79
11	A'	1487	1466	5.90
12	A'	1473	1452	10.56
13	A'	1427	1406	0.65
14	A'	1393	1373	2.50
15	A'	1383	1364	7.78
16	A'	1313	1294	4.20
17	A'	1280	1261	0.49
18	A'	1163	1147	2.55
19	A'	1088	1072	13.97
20	A'	985	971	1.89
21	A'	948	934	0.84
22	A'	889	877	1.92
23	A'	722	711	1.47
24	A'	509	502	1.42
25	A'	428	422	0.86
26	A'	322	317	0.28
27	A'	272	268	0.51
28	A'	253	249	0.06
29	A"	3062	3018	19.81
30	A"	3050	3006	0.13
31	A"	3026	2983	23.67
32	A"	2978	2936	24.21
33	A"	1478	1457	0.08
34	A"	1471	1449	0.71
35	A"	1455	1434	9.02
36	A"	1369	1349	4.19
37	A"	1311	1292	2.93
38	A"	1104	1088	1.59
39	A"	1042	1027	1.12
40	A"	947	933	0.13
41	A"	909	896	2.34
42	A"	877	864	38.88
43	A"	722	712	0.44
44	A"	537	529	6.56
45	A"	253	250	0.01
46	A"	210	207	0.39
47	A"	161	159	0.20
48	A"	42	42	0.14

Unscaled Zero Point Vibrational Energy (zpe) 35429.8 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 34923.2 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 PBEPBE/6-31G*

A	B	C
0.14623	0.08226	0.08140

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.959	-1.826	0.000
C2	-0.063	-0.821	0.000
C3	-0.519	0.634	0.000
C4	1.423	-1.101	0.000
C5	-0.063	1.384	1.268
C6	-0.063	1.384	-1.268
H7	-0.648	-2.877	0.000
H8	-2.039	-1.635	0.000
H9	-1.626	0.623	0.000
H10	1.623	-2.185	0.000
H11	1.922	-0.666	-0.886
H12	1.922	-0.666	0.886
H13	-0.483	2.405	1.285
H14	-0.394	0.862	2.182
H15	1.037	1.479	1.309
H16	-0.483	2.405	-1.285
H17	-0.394	0.862	-2.182
H18	1.037	1.479	-1.309

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3464	2.4988	2.4899	3.5658	3.5658	1.0960	1.0960	2.5381	2.6072	3.2296	3.2296	4.4475	3.5083	4.0768	4.4475	3.5083	4.0768
C2	1.3464		1.5247	1.5120	2.5438	2.5438	2.1373	2.1366	2.1282	2.1685	2.1789	2.1789	3.4980	2.7759	2.8660	3.4980	2.7759	2.8660
C3	2.4988	1.5247		2.6040	1.5425	1.5425	3.5129	2.7306	1.1073	3.5402	2.9037	2.9037	2.1886	2.1978	2.2019	2.1886	2.1978	2.2019
C4	2.4899	1.5120	2.6040		3.1610	3.1610	2.7279	3.5022	3.5028	1.1020	1.1058	1.1058	4.1924	3.4522	2.9190	4.1924	3.4522	2.9190
C5	3.5658	2.5438	1.5425	3.1610		2.5364	4.4839	3.8243	2.1521	4.1458	3.5750	2.8789	1.1042	1.1034	1.1045	2.7814	3.5054	2.8036
C6	3.5658	2.5438	1.5425	3.1610	2.5364		4.4839	3.8243	2.1521	4.1458	2.8789	3.5750	2.7814	3.5054	2.8036	1.1042	1.1034	1.1045
H7	1.0960	2.1373	3.5129	2.7279	4.4839	4.4839		1.8642	3.6339	2.3743	3.5038	3.5038	5.4385	4.3367	4.8504	5.4385	4.3367	4.8504
H8	1.0960	2.1366	2.7306	3.5022	3.8243	3.8243	1.8642		2.2953	3.7027	4.1722	4.1722	4.5161	3.7018	4.5682	4.5161	3.7018	4.5682
H9	2.5381	2.1282	1.1073	3.5028	2.1521	2.1521	3.6339	2.2953		4.2944	3.8774	3.8774	2.4769	2.5177	3.0884	2.4769	2.5177	3.0884
H10	2.6072	2.1685	3.5402	1.1020	4.1458	4.1458	2.3743	3.7027	4.2944		1.7834	1.7834	5.2109	4.2562	3.9347	5.2109	4.2562	3.9347
H11	3.2296	2.1789	2.9037	1.1058	3.5750	2.8789	3.5038	4.1722	3.8774	1.7834		1.7714	4.4636	4.1365	3.1940	3.9208	3.0625	2.3588
H12	3.2296	2.1789	2.9037	1.1058	2.8789	3.5750	3.5038	4.1722	3.8774	1.7834	1.7714		3.9208	3.0625	2.3588	4.4636	4.1365	3.1940
H13	4.4475	3.4980	2.1886	4.1924	1.1042	2.7814	5.4385	4.5161	2.4769	5.2109	4.4636	3.9208		1.7874	1.7795	2.5693	3.7959	3.1453
H14	3.5083	2.7759	2.1978	3.4522	1.1034	3.5054	4.3367	3.7018	2.5177	4.2562	4.1365	3.0625	1.7874		1.7860	3.7959	4.3646	3.8231
H15	4.0768	2.8660	2.2019	2.9190	1.1045	2.8036	4.8504	4.5682	3.0884	3.9347	3.1940	2.3588	1.7795	1.7860		3.1453	3.8231	2.6179
H16	4.4475	3.4980	2.1886	4.1924	2.7814	1.1042	5.4385	4.5161	2.4769	5.2109	3.9208	4.4636	2.5693	3.7959	3.1453		1.7874	1.7795
H17	3.5083	2.7759	2.1978	3.4522	3.5054	1.1034	4.3367	3.7018	2.5177	4.2562	3.0625	4.1365	3.7959	4.3646	3.8231	1.7874		1.7860
H18	4.0768	2.8660	2.2019	2.9190	2.8036	1.1045	4.8504	4.5682	3.0884	3.9347	2.3588	3.1940	3.1453	3.8231	2.6179	1.7795	1.7860

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	120.863	C1	C2	C4	121.058
C2	C1	H7	121.773	C2	C1	H8	121.702
C2	C3	C5	112.067	C2	C3	C6	112.067
C2	C3	H9	106.844	C2	C4	H10	111.146
C2	C4	H11	111.746	C2	C4	H12	111.746
C3	C2	C4	118.079	C3	C5	H13	110.470
C3	C5	H14	111.251	C3	C5	H15	111.507
C3	C6	H16	110.470	C3	C6	H17	111.251
C3	C6	H18	111.507	C5	C3	C6	110.609
C5	C3	H9	107.483	C6	C3	H9	107.483
H7	C1	H8	116.525	H10	C4	H11	107.758
H10	C4	H12	107.758	H11	C4	H12	106.443
H13	C5	H14	108.125	H13	C5	H15	107.346
H14	C5	H15	107.984	H16	C6	H17	108.125
H16	C6	H18	107.346	H17	C6	H18	107.984

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.426
2	C	0.257
3	C	-0.169
4	C	-0.567
5	C	-0.484
6	C	-0.484
7	H	0.137
8	H	0.139
9	H	0.142
10	H	0.166
11	H	0.169
12	H	0.169
13	H	0.156
14	H	0.163
15	H	0.155
16	H	0.156
17	H	0.163
18	H	0.155

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

	x	y	z	Total
	0.299	0.397	0.000	0.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.603	-0.701	0.000
y	-0.701	-39.270	0.000
z	0.000	0.000	-40.997

Traceless
	x	y	z
x	1.530	-0.701	0.000
y	-0.701	0.530	0.000
z	0.000	0.000	-2.060

Polar
3z²-r²	-4.120
x²-y²	0.666
xy	-0.701
xz	0.000
yz	0.000

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

	x	y	z
x	9.898	0.752	0.000
y	0.752	11.298	0.000
z	0.000	0.000	7.806

<r²> (average value of r²) Å²

<r²>	192.542
(<r²>)^1/2	13.876

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

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

States and conformations

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