CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-231.403567
Energy at 298.15K	-231.415934
HF Energy	-231.403567
Nuclear repulsion energy	242.968862

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3809	3110	0.30
2	A'	3758	3069	2.14
3	A'	3756	3067	1.60
4	A'	3752	3064	3.41
5	A'	3655	2984	22.23
6	A'	3650	2980	2.22
7	A'	3570	2915	2.07
8	A'	3567	2912	0.81
9	A'	2079	1697	1.91
10	A'	1846	1507	0.23
11	A'	1841	1503	3.45
12	A'	1831	1495	2.75
13	A'	1747	1426	3.59
14	A'	1744	1424	0.14
15	A'	1720	1404	0.12
16	A'	1619	1322	13.36
17	A'	1550	1265	6.54
18	A'	1414	1155	3.22
19	A'	1309	1069	12.63
20	A'	1197	977	1.62
21	A'	1144	934	0.14
22	A'	1060	865	0.50
23	A'	846	690	0.78
24	A'	592	483	0.80
25	A'	492	402	0.65
26	A'	368	301	0.12
27	A'	304	248	0.16
28	A'	260	212	0.04
29	A"	3756	3067	0.33
30	A"	3751	3062	0.59
31	A"	3737	3051	0.88
32	A"	3569	2914	2.25
33	A"	1842	1504	0.00
34	A"	1832	1496	0.13
35	A"	1826	1491	2.78
36	A"	1732	1414	0.04
37	A"	1627	1328	6.28
38	A"	1352	1104	1.40
39	A"	1269	1036	1.85
40	A"	1154	942	0.09
41	A"	1139	930	18.22
42	A"	1111	907	0.18
43	A"	886	724	0.09
44	A"	633	517	2.37
45	A"	283	231	0.03
46	A"	227	185	0.06
47	A"	154	126	0.04
48	A"	22	18	0.05

Unscaled Zero Point Vibrational Energy (zpe) 43188.9 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 35263.8 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 HF/STO-3G

A	B	C
0.14650	0.08219	0.08156

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	-1.815	0.000
C2	-0.068	-0.834	0.000
C3	-0.529	0.636	0.000
C4	1.435	-1.107	0.000
C5	-0.068	1.387	1.274
C6	-0.068	1.387	-1.274
H7	-0.637	-2.852	0.000
H8	-2.005	-1.637	0.000
H9	-1.618	0.628	0.000
H10	1.626	-2.175	0.000
H11	1.910	-0.676	-0.878
H12	1.910	-0.676	0.878
H13	-0.502	2.382	1.295
H14	-0.385	0.857	2.167
H15	1.012	1.490	1.300
H16	-0.502	2.382	-1.295
H17	-0.385	0.857	-2.167
H18	1.012	1.490	-1.300

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3121	2.4848	2.4775	3.5542	3.5542	1.0805	1.0804	2.5356	2.5906	3.1914	3.1914	4.4144	3.4849	4.0516	4.4144	3.4849	4.0516
C2	1.3121		1.5400	1.5277	2.5599	2.5599	2.0971	2.0966	2.1306	2.1608	2.1698	2.1698	3.4942	2.7670	2.8729	3.4942	2.7670	2.8729
C3	2.4848	1.5400		2.6255	1.5487	1.5487	3.4897	2.7099	1.0895	3.5416	2.9052	2.9052	2.1748	2.1832	2.1892	2.1748	2.1832	2.1892
C4	2.4775	1.5277	2.6255		3.1781	3.1781	2.7089	3.4804	3.5117	1.0848	1.0868	1.0868	4.1956	3.4447	2.9343	4.1956	3.4447	2.9343
C5	3.5542	2.5599	1.5487	3.1781		2.5472	4.4627	3.8100	2.1449	4.1447	3.5775	2.8858	1.0859	1.0859	1.0852	2.7891	3.4956	2.7930
C6	3.5542	2.5599	1.5487	3.1781	2.5472		4.4627	3.8100	2.1449	4.1447	2.8858	3.5775	2.7891	3.4956	2.7930	1.0859	1.0859	1.0852
H7	1.0805	2.0971	3.4897	2.7089	4.4627	4.4627		1.8300	3.6160	2.3623	3.4628	3.4628	5.3942	4.3035	4.8227	5.3942	4.3035	4.8227
H8	1.0804	2.0966	2.7099	3.4804	3.8100	3.8100	1.8300		2.2976	3.6707	4.1254	4.1254	4.4824	3.6798	4.5348	4.4824	3.6798	4.5348
H9	2.5356	2.1306	1.0895	3.5117	2.1449	2.1449	3.6160	2.2976		4.2874	3.8627	3.8627	2.4500	2.5040	3.0577	2.4500	2.5040	3.0577
H10	2.5906	2.1608	3.5416	1.0848	4.1447	4.1447	2.3623	3.6707	4.2874		1.7594	1.7594	5.1935	4.2348	3.9362	5.1935	4.2348	3.9362
H11	3.1914	2.1698	2.9052	1.0868	3.5775	2.8858	3.4628	4.1254	3.8627	1.7594		1.7553	4.4604	4.1097	3.2001	3.9175	3.0466	2.3825
H12	3.1914	2.1698	2.9052	1.0868	2.8858	3.5775	3.4628	4.1254	3.8627	1.7594	1.7553		3.9175	3.0466	2.3825	4.4604	4.1097	3.2001
H13	4.4144	3.4942	2.1748	4.1956	1.0859	2.7891	5.3942	4.4824	2.4500	5.1935	4.4604	3.9175		1.7605	1.7572	2.5910	3.7854	3.1345
H14	3.4849	2.7670	2.1832	3.4447	1.0859	3.4956	4.3035	3.6798	2.5040	4.2348	4.1097	3.0466	1.7605		1.7613	3.7854	4.3343	3.7911
H15	4.0516	2.8729	2.1892	2.9343	1.0852	2.7930	4.8227	4.5348	3.0577	3.9362	3.2001	2.3825	1.7572	1.7613		3.1345	3.7911	2.6002
H16	4.4144	3.4942	2.1748	4.1956	2.7891	1.0859	5.3942	4.4824	2.4500	5.1935	3.9175	4.4604	2.5910	3.7854	3.1345		1.7605	1.7572
H17	3.4849	2.7670	2.1832	3.4447	3.4956	1.0859	4.3035	3.6798	2.5040	4.2348	3.0466	4.1097	3.7854	4.3343	3.7911	1.7605		1.7613
H18	4.0516	2.8729	2.1892	2.9343	2.7930	1.0852	4.8227	4.5348	3.0577	3.9362	2.3825	3.2001	3.1345	3.7911	2.6002	1.7572	1.7613

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	120.996	C1	C2	C4	121.297
C2	C1	H7	122.147	C2	C1	H8	122.109
C2	C3	C5	111.953	C2	C3	C6	111.953
C2	C3	H9	107.002	C2	C4	H10	110.457
C2	C4	H11	111.055	C2	C4	H12	111.055
C3	C2	C4	117.707	C3	C5	H13	110.027
C3	C5	H14	110.692	C3	C5	H15	111.219
C3	C6	H16	110.027	C3	C6	H17	110.692
C3	C6	H18	111.219	C5	C3	C6	110.644
C5	C3	H9	107.508	C6	C3	H9	107.508
H7	C1	H8	115.744	H10	C4	H11	108.225
H10	C4	H12	108.225	H11	C4	H12	107.707
H13	C5	H14	108.307	H13	C5	H15	108.069
H14	C5	H15	108.433	H16	C6	H17	108.307
H16	C6	H18	108.069	H17	C6	H18	108.433

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.151
2	C	0.021
3	C	-0.023
4	C	-0.189
5	C	-0.180
6	C	-0.180
7	H	0.054
8	H	0.054
9	H	0.054
10	H	0.064
11	H	0.064
12	H	0.064
13	H	0.058
14	H	0.059
15	H	0.057
16	H	0.058
17	H	0.059
18	H	0.057

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

	x	y	z	Total
	0.226	0.320	0.000	0.392
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.196	-0.491	0.000
y	-0.491	-37.793	0.000
z	0.000	0.000	-38.529

Traceless
	x	y	z
x	0.964	-0.491	0.000
y	-0.491	0.070	0.000
z	0.000	0.000	-1.034

Polar
3z²-r²	-2.069
x²-y²	0.596
xy	-0.491
xz	0.000
yz	0.000

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

	x	y	z
x	5.260	0.780	0.000
y	0.780	6.001	0.000
z	0.000	0.000	3.606

<r²> (average value of r²) Å²

<r²>	190.914
(<r²>)^1/2	13.817

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

using model chemistry: HF/STO-3G

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: HF/STO-3G

States and conformations

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