CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-234.520442
Energy at 298.15K	-234.532565
HF Energy	-234.520442
Nuclear repulsion energy	245.141742

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3110	14.10
2	A'	3084	3026	3.90
3	A'	3080	3023	17.11
4	A'	3076	3018	15.72
5	A'	3061	3004	45.07
6	A'	2983	2927	26.86
7	A'	2972	2917	6.57
8	A'	2967	2912	14.77
9	A'	1718	1686	16.16
10	A'	1473	1446	12.12
11	A'	1464	1437	11.82
12	A'	1448	1421	15.60
13	A'	1405	1379	2.11
14	A'	1371	1345	9.28
15	A'	1365	1340	13.78
16	A'	1310	1285	3.27
17	A'	1286	1261	0.42
18	A'	1164	1142	1.14
19	A'	1080	1059	17.18
20	A'	971	953	2.71
21	A'	957	939	0.61
22	A'	913	896	3.12
23	A'	745	731	2.13
24	A'	507	498	2.28
25	A'	423	415	0.69
26	A'	321	315	0.29
27	A'	278	273	0.26
28	A'	266	261	0.55
29	A"	3076	3018	12.11
30	A"	3058	3001	1.40
31	A"	3032	2975	14.06
32	A"	2980	2924	16.46
33	A"	1454	1427	0.41
34	A"	1444	1417	0.94
35	A"	1426	1399	14.10
36	A"	1350	1325	12.83
37	A"	1304	1279	0.53
38	A"	1125	1104	0.32
39	A"	1034	1015	1.75
40	A"	948	930	0.69
41	A"	900	883	4.75
42	A"	875	859	39.80
43	A"	726	713	0.46
44	A"	531	521	7.26
45	A"	272	266	0.01
46	A"	204	200	0.57
47	A"	188	185	0.31
48	A"	29	29	0.16

Unscaled Zero Point Vibrational Energy (zpe) 35405.9 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 34743.8 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 LSDA/6-31G*

A	B	C
0.15001	0.08508	0.08389

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.750	-1.062	0.000
C2	-0.476	-0.658	0.000
C3	-0.126	0.803	0.000
C4	0.652	-1.631	0.000
C5	0.652	1.191	1.246
C6	0.652	1.191	-1.246
H7	-2.016	-2.126	0.000
H8	-2.577	-0.341	0.000
H9	-1.082	1.366	0.000
H10	0.286	-2.671	0.000
H11	1.303	-1.499	-0.885
H12	1.303	-1.499	0.885
H13	0.840	2.279	1.267
H14	0.107	0.916	2.166
H15	1.636	0.688	1.270
H16	0.840	2.279	-1.267
H17	0.107	0.916	-2.166
H18	1.636	0.688	-1.270

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3360	2.4723	2.4679	3.5202	3.5202	1.0967	1.0969	2.5173	2.5952	3.2085	3.2085	4.4123	3.4713	4.0173	4.4123	3.4713	4.0173
C2	1.3360		1.5024	1.4894	2.4984	2.4984	2.1272	2.1242	2.1122	2.1524	2.1579	2.1579	3.4584	2.7401	2.8083	3.4584	2.7401	2.8083
C3	2.4723	1.5024		2.5553	1.5192	1.5192	3.4854	2.7041	1.1087	3.4984	2.8507	2.8507	2.1716	2.1812	2.1758	2.1716	2.1812	2.1758
C4	2.4679	1.4894	2.5553		3.0844	3.0844	2.7132	3.4764	3.4617	1.1022	1.1067	1.1067	4.1139	3.3871	2.8212	4.1139	3.3871	2.8212
C5	3.5202	2.4984	1.5192	3.0844		2.4919	4.4347	3.7841	2.1420	4.0739	3.4927	2.7909	1.1043	1.1035	1.1058	2.7448	3.4658	2.7485
C6	3.5202	2.4984	1.5192	3.0844	2.4919		4.4347	3.7841	2.1420	4.0739	2.7909	3.4927	2.7448	3.4658	2.7485	1.1043	1.1035	1.1058
H7	1.0967	2.1272	3.4854	2.7132	4.4347	4.4347		1.8706	3.6139	2.3661	3.4919	3.4919	5.3998	4.2953	4.7820	5.3998	4.2953	4.7820
H8	1.0969	2.1242	2.7041	3.4764	3.7841	3.7841	1.8706		2.2684	3.6912	4.1446	4.1446	4.4877	3.6707	4.5188	4.4877	3.6707	4.5188
H9	2.5173	2.1122	1.1087	3.4617	2.1420	2.1420	3.6139	2.2684		4.2619	3.8311	3.8311	2.4764	2.5114	3.0759	2.4764	2.5114	3.0759
H10	2.5952	2.1524	3.4984	1.1022	4.0739	4.0739	2.3661	3.6912	4.2619		1.7860	1.7860	5.1389	4.1936	3.8361	5.1389	4.1936	3.8361
H11	3.2085	2.1579	2.8507	1.1067	3.4927	2.7909	3.4919	4.1446	3.8311	1.7860		1.7694	4.3720	4.0702	3.0882	3.8251	2.9837	2.2453
H12	3.2085	2.1579	2.8507	1.1067	2.7909	3.4927	3.4919	4.1446	3.8311	1.7860	1.7694		3.8251	2.9837	2.2453	4.3720	4.0702	3.0882
H13	4.4123	3.4584	2.1716	4.1139	1.1043	2.7448	5.3998	4.4877	2.4764	5.1389	4.3720	3.8251		1.7892	1.7790	2.5341	3.7653	3.0990
H14	3.4713	2.7401	2.1812	3.3871	1.1035	3.4658	4.2953	3.6707	2.5114	4.1936	4.0702	2.9837	1.7892		1.7862	3.7653	4.3315	3.7678
H15	4.0173	2.8083	2.1758	2.8212	1.1058	2.7485	4.7820	4.5188	3.0759	3.8361	3.0882	2.2453	1.7790	1.7862		3.0990	3.7678	2.5409
H16	4.4123	3.4584	2.1716	4.1139	2.7448	1.1043	5.3998	4.4877	2.4764	5.1389	3.8251	4.3720	2.5341	3.7653	3.0990		1.7892	1.7790
H17	3.4713	2.7401	2.1812	3.3871	3.4658	1.1035	4.2953	3.6707	2.5114	4.1936	2.9837	4.0702	3.7653	4.3315	3.7678	1.7892		1.7862
H18	4.0173	2.8083	2.1758	2.8212	2.7485	1.1058	4.7820	4.5188	3.0759	3.8361	2.2453	3.0882	3.0990	3.7678	2.5409	1.7790	1.7862

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	121.046	C1	C2	C4	121.632
C2	C1	H7	121.641	C2	C1	H8	121.338
C2	C3	C5	111.549	C2	C3	C6	111.549
C2	C3	H9	107.020	C2	C4	H10	111.431
C2	C4	H11	111.596	C2	C4	H12	111.596
C3	C2	C4	117.322	C3	C5	H13	110.746
C3	C5	H14	111.559	C3	C5	H15	110.985
C3	C6	H16	110.746	C3	C6	H17	111.559
C3	C6	H18	110.985	C5	C3	C6	110.197
C5	C3	H9	108.180	C6	C3	H9	108.180
H7	C1	H8	117.020	H10	C4	H11	107.910
H10	C4	H12	107.910	H11	C4	H12	106.148
H13	C5	H14	108.270	H13	C5	H15	107.213
H14	C5	H15	107.903	H16	C6	H17	108.270
H16	C6	H18	107.213	H17	C6	H18	107.903

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.467
2	C	0.301
3	C	-0.178
4	C	-0.627
5	C	-0.534
6	C	-0.534
7	H	0.148
8	H	0.149
9	H	0.153
10	H	0.182
11	H	0.184
12	H	0.184
13	H	0.172
14	H	0.180
15	H	0.167
16	H	0.172
17	H	0.180
18	H	0.167

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

	x	y	z	Total
	0.504	0.198	0.000	0.541
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.464	-0.625	0.000
y	-0.625	-38.350	0.000
z	0.000	0.000	-40.981

Traceless
	x	y	z
x	0.202	-0.625	0.000
y	-0.625	1.872	0.000
z	0.000	0.000	-2.074

Polar
3z²-r²	-4.148
x²-y²	-1.114
xy	-0.625
xz	0.000
yz	0.000

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

	x	y	z
x	10.928	0.947	0.000
y	0.947	10.284	0.000
z	0.000	0.000	7.792

<r²> (average value of r²) Å²

<r²>	187.690
(<r²>)^1/2	13.700

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

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

States and conformations

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