CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-234.236666
Energy at 298.15K	-234.249422
HF Energy	-234.236666
Nuclear repulsion energy	244.168284

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3350	3043	27.52
2	A'	3275	2975	15.37
3	A'	3245	2948	33.50
4	A'	3230	2934	80.11
5	A'	3223	2928	101.45
6	A'	3176	2885	1.91
7	A'	3167	2878	39.68
8	A'	3160	2871	17.65
9	A'	1849	1680	24.23
10	A'	1629	1480	4.22
11	A'	1624	1476	8.54
12	A'	1614	1466	12.89
13	A'	1574	1430	1.72
14	A'	1542	1401	2.38
15	A'	1535	1394	4.90
16	A'	1458	1324	6.62
17	A'	1412	1283	0.40
18	A'	1286	1168	2.97
19	A'	1203	1093	7.94
20	A'	1092	992	0.88
21	A'	1037	942	0.29
22	A'	955	868	0.79
23	A'	771	700	0.63
24	A'	556	505	0.79
25	A'	480	436	1.14
26	A'	355	322	0.14
27	A'	298	271	0.48
28	A'	275	250	0.07
29	A"	3225	2930	6.04
30	A"	3219	2924	46.14
31	A"	3209	2916	18.28
32	A"	3156	2867	31.95
33	A"	1618	1470	0.45
34	A"	1606	1459	0.91
35	A"	1599	1453	8.17
36	A"	1523	1383	5.23
37	A"	1461	1328	1.63
38	A"	1214	1103	3.77
39	A"	1154	1048	0.63
40	A"	1043	947	48.62
41	A"	1032	938	0.60
42	A"	1000	909	0.13
43	A"	804	730	0.84
44	A"	602	547	9.56
45	A"	281	256	0.12
46	A"	231	210	0.46
47	A"	183	166	0.10
48	A"	46	42	0.13

Unscaled Zero Point Vibrational Energy (zpe) 38285.9 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 34782.8 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/6-311G**

A	B	C
0.14824	0.08311	0.08244

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-1.803	0.000
C2	-0.064	-0.821	0.000
C3	-0.514	0.632	0.000
C4	1.418	-1.109	0.000
C5	-0.064	1.379	1.264
C6	-0.064	1.379	-1.264
H7	-0.647	-2.837	0.000
H8	-2.008	-1.611	0.000
H9	-1.600	0.620	0.000
H10	1.603	-2.177	0.000
H11	1.903	-0.685	-0.875
H12	1.903	-0.685	0.875
H13	-0.498	2.375	1.286
H14	-0.380	0.854	2.160
H15	1.015	1.493	1.302
H16	-0.498	2.375	-1.286
H17	-0.380	0.854	-2.160
H18	1.015	1.493	-1.302

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3214	2.4739	2.4663	3.5361	3.5361	1.0769	1.0769	2.5100	2.5786	3.1855	3.1855	4.3946	3.4717	4.0518	4.3946	3.4717	4.0518
C2	1.3214		1.5213	1.5105	2.5370	2.5370	2.0988	2.0980	2.1065	2.1491	2.1576	2.1576	3.4722	2.7521	2.8664	3.4722	2.7521	2.8664
C3	2.4739	1.5213		2.6015	1.5352	1.5352	3.4720	2.6951	1.0863	3.5177	2.8887	2.8887	2.1659	2.1760	2.1854	2.1659	2.1760	2.1854
C4	2.4663	1.5105	2.6015		3.1602	3.1602	2.6931	3.4629	3.4793	1.0835	1.0863	1.0863	4.1793	3.4291	2.9379	4.1793	3.4291	2.9379
C5	3.5361	2.5370	1.5352	3.1602		2.5276	4.4398	3.7834	2.1287	4.1257	3.5644	2.8781	1.0865	1.0858	1.0863	2.7719	3.4786	2.7864
C6	3.5361	2.5370	1.5352	3.1602	2.5276		4.4398	3.7834	2.1287	4.1257	2.8781	3.5644	2.7719	3.4786	2.7864	1.0865	1.0858	1.0863
H7	1.0769	2.0988	3.4720	2.6931	4.4398	4.4398		1.8317	3.5867	2.3452	3.4500	3.4500	5.3704	4.2856	4.8178	5.3704	4.2856	4.8178
H8	1.0769	2.0980	2.6951	3.4629	3.7834	3.7834	1.8317		2.2685	3.6551	4.1135	4.1135	4.4520	3.6599	4.5245	4.4520	3.6599	4.5245
H9	2.5100	2.1065	1.0863	3.4793	2.1287	2.1287	3.5867	2.2685		4.2530	3.8400	3.8400	2.4386	2.4922	3.0493	2.4386	2.4922	3.0493
H10	2.5786	2.1491	3.5177	1.0835	4.1257	4.1257	2.3452	3.6551	4.2530		1.7552	1.7552	5.1757	4.2178	3.9384	5.1757	4.2178	3.9384
H11	3.1855	2.1576	2.8887	1.0863	3.5644	2.8781	3.4500	4.1135	3.8400	1.7552		1.7492	4.4497	4.0984	3.2051	3.9115	3.0395	2.3909
H12	3.1855	2.1576	2.8887	1.0863	2.8781	3.5644	3.4500	4.1135	3.8400	1.7552	1.7492		3.9115	3.0395	2.3909	4.4497	4.0984	3.2051
H13	4.3946	3.4722	2.1659	4.1793	1.0865	2.7719	5.3704	4.4520	2.4386	5.1757	4.4497	3.9115		1.7577	1.7516	2.5728	3.7692	3.1256
H14	3.4717	2.7521	2.1760	3.4291	1.0858	3.4786	4.2856	3.6599	2.4922	4.2178	4.0984	3.0395	1.7577		1.7583	3.7692	4.3210	3.7877
H15	4.0518	2.8664	2.1854	2.9379	1.0863	2.7864	4.8178	4.5245	3.0493	3.9384	3.2051	2.3909	1.7516	1.7583		3.1256	3.7877	2.6048
H16	4.3946	3.4722	2.1659	4.1793	2.7719	1.0865	5.3704	4.4520	2.4386	5.1757	3.9115	4.4497	2.5728	3.7692	3.1256		1.7577	1.7516
H17	3.4717	2.7521	2.1760	3.4291	3.4786	1.0858	4.2856	3.6599	2.4922	4.2178	3.0395	4.0984	3.7692	4.3210	3.7877	1.7577		1.7583
H18	4.0518	2.8664	2.1854	2.9379	2.7864	1.0863	4.8178	4.5245	3.0493	3.9384	2.3909	3.2051	3.1256	3.7877	2.6048	1.7516	1.7583

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	120.814	C1	C2	C4	120.985
C2	C1	H7	121.779	C2	C1	H8	121.707
C2	C3	C5	112.206	C2	C3	C6	112.206
C2	C3	H9	106.583	C2	C4	H10	110.816
C2	C4	H11	111.328	C2	C4	H12	111.328
C3	C2	C4	118.201	C3	C5	H13	110.235
C3	C5	H14	111.080	C3	C5	H15	111.811
C3	C6	H16	110.235	C3	C6	H17	111.080
C3	C6	H18	111.811	C5	C3	C6	110.815
C5	C3	H9	107.348	C6	C3	H9	107.348
H7	C1	H8	116.514	H10	C4	H11	107.981
H10	C4	H12	107.981	H11	C4	H12	107.242
H13	C5	H14	108.025	H13	C5	H15	107.439
H14	C5	H15	108.097	H16	C6	H17	108.025
H16	C6	H18	107.439	H17	C6	H18	108.097

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.162
2	C	-0.166
3	C	-0.201
4	C	-0.171
5	C	-0.212
6	C	-0.212
7	H	0.091
8	H	0.092
9	H	0.099
10	H	0.095
11	H	0.100
12	H	0.100
13	H	0.092
14	H	0.097
15	H	0.086
16	H	0.092
17	H	0.097
18	H	0.086

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

	x	y	z	Total
	0.274	0.378	0.000	0.467
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.317	-0.707	0.000
y	-0.707	-40.104	0.000
z	0.000	0.000	-42.215

Traceless
	x	y	z
x	1.842	-0.707	0.000
y	-0.707	0.662	0.000
z	0.000	0.000	-2.504

Polar
3z²-r²	-5.009
x²-y²	0.787
xy	-0.707
xz	0.000
yz	0.000

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

	x	y	z
x	9.914	0.988	0.000
y	0.988	11.179	0.000
z	0.000	0.000	8.209

<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/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: HF/6-311G**

States and conformations

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