CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-234.254595
Energy at 298.15K	-234.267334
HF Energy	-234.254595
Nuclear repulsion energy	244.437199

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3357	3050	24.31
2	A'	3282	2982	13.00
3	A'	3249	2952	32.19
4	A'	3234	2938	79.89
5	A'	3226	2931	93.47
6	A'	3181	2891	1.73
7	A'	3173	2883	37.99
8	A'	3166	2876	18.32
9	A'	1843	1675	29.00
10	A'	1632	1483	4.04
11	A'	1627	1478	9.32
12	A'	1617	1469	12.92
13	A'	1578	1434	1.07
14	A'	1547	1405	2.00
15	A'	1538	1397	5.66
16	A'	1460	1327	7.08
17	A'	1412	1283	0.31
18	A'	1290	1172	2.85
19	A'	1206	1096	7.44
20	A'	1095	995	0.77
21	A'	1035	940	0.26
22	A'	954	867	0.71
23	A'	770	699	0.54
24	A'	557	506	0.73
25	A'	481	437	1.15
26	A'	356	323	0.13
27	A'	298	271	0.48
28	A'	271	247	0.09
29	A"	3230	2934	4.02
30	A"	3223	2928	44.37
31	A"	3214	2920	14.39
32	A"	3161	2872	31.17
33	A"	1620	1472	0.35
34	A"	1608	1461	1.13
35	A"	1602	1455	8.06
36	A"	1526	1386	4.85
37	A"	1466	1332	1.80
38	A"	1215	1104	4.16
39	A"	1155	1050	0.52
40	A"	1046	950	52.87
41	A"	1033	939	0.42
42	A"	1004	912	0.21
43	A"	803	729	1.03
44	A"	603	548	10.53
45	A"	279	254	0.15
46	A"	228	207	0.55
47	A"	179	162	0.11
48	A"	43	39	0.11

Unscaled Zero Point Vibrational Energy (zpe) 38334.3 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 34830.6 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/TZVP

A	B	C
0.14860	0.08328	0.08260

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-1.802	0.000
C2	-0.065	-0.821	0.000
C3	-0.514	0.631	0.000
C4	1.417	-1.108	0.000
C5	-0.065	1.377	1.262
C6	-0.065	1.377	-1.262
H7	-0.646	-2.835	0.000
H8	-2.005	-1.611	0.000
H9	-1.599	0.620	0.000
H10	1.602	-2.174	0.000
H11	1.901	-0.684	-0.874
H12	1.901	-0.684	0.874
H13	-0.498	2.372	1.284
H14	-0.380	0.855	2.158
H15	1.013	1.491	1.300
H16	-0.498	2.372	-1.284
H17	-0.380	0.855	-2.158
H18	1.013	1.491	-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		1.3195	2.4715	2.4638	3.5327	3.5327	1.0756	1.0756	2.5082	2.5761	3.1818	3.1818	4.3902	3.4695	4.0471	4.3902	3.4695	4.0471
C2	1.3195		1.5201	1.5093	2.5349	2.5349	2.0960	2.0953	2.1048	2.1470	2.1554	2.1554	3.4687	2.7505	2.8633	3.4687	2.7505	2.8633
C3	2.4715	1.5201		2.5988	1.5335	1.5335	3.4684	2.6927	1.0849	3.5140	2.8853	2.8853	2.1631	2.1741	2.1822	2.1631	2.1741	2.1822
C4	2.4638	1.5093	2.5988		3.1569	3.1569	2.6905	3.4592	3.4759	1.0822	1.0849	1.0849	4.1745	3.4263	2.9342	4.1745	3.4263	2.9342
C5	3.5327	2.5349	1.5335	3.1569		2.5243	4.4354	3.7799	2.1260	4.1213	3.5602	2.8749	1.0852	1.0844	1.0847	2.7673	3.4746	2.7819
C6	3.5327	2.5349	1.5335	3.1569	2.5243		4.4354	3.7799	2.1260	4.1213	2.8749	3.5602	2.7673	3.4746	2.7819	1.0852	1.0844	1.0847
H7	1.0756	2.0960	3.4684	2.6905	4.4354	4.4354		1.8291	3.5836	2.3433	3.4462	3.4462	5.3648	4.2825	4.8123	5.3648	4.2825	4.8123
H8	1.0756	2.0953	2.6927	3.4592	3.7799	3.7799	1.8291		2.2675	3.6513	4.1087	4.1087	4.4480	3.6577	4.5194	4.4480	3.6577	4.5194
H9	2.5082	2.1048	1.0849	3.4759	2.1260	2.1260	3.5836	2.2675		4.2490	3.8357	3.8357	2.4352	2.4899	3.0450	2.4352	2.4899	3.0450
H10	2.5761	2.1470	3.5140	1.0822	4.1213	4.1213	2.3433	3.6513	4.2490		1.7530	1.7530	5.1698	4.2143	3.9336	5.1698	4.2143	3.9336
H11	3.1818	2.1554	2.8853	1.0849	3.5602	2.8749	3.4462	4.1087	3.8357	1.7530		1.7470	4.4439	4.0942	3.2006	3.9068	3.0366	2.3879
H12	3.1818	2.1554	2.8853	1.0849	2.8749	3.5602	3.4462	4.1087	3.8357	1.7530	1.7470		3.9068	3.0366	2.3879	4.4439	4.0942	3.2006
H13	4.3902	3.4687	2.1631	4.1745	1.0852	2.7673	5.3648	4.4480	2.4352	5.1698	4.4439	3.9068		1.7557	1.7492	2.5673	3.7636	3.1199
H14	3.4695	2.7505	2.1741	3.4263	1.0844	3.4746	4.2825	3.6577	2.4899	4.2143	4.0942	3.0366	1.7557		1.7560	3.7636	4.3168	3.7823
H15	4.0471	2.8633	2.1822	2.9342	1.0847	2.7819	4.8123	4.5194	3.0450	3.9336	3.2006	2.3879	1.7492	1.7560		3.1199	3.7823	2.5997
H16	4.3902	3.4687	2.1631	4.1745	2.7673	1.0852	5.3648	4.4480	2.4352	5.1698	3.9068	4.4439	2.5673	3.7636	3.1199		1.7557	1.7492
H17	3.4695	2.7505	2.1741	3.4263	3.4746	1.0844	4.2825	3.6577	2.4899	4.2143	3.0366	4.0942	3.7636	4.3168	3.7823	1.7557		1.7560
H18	4.0471	2.8633	2.1822	2.9342	2.7819	1.0847	4.8123	4.5194	3.0450	3.9336	2.3879	3.2006	3.1199	3.7823	2.5997	1.7492	1.7560

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	120.841	C1	C2	C4	121.002
C2	C1	H7	121.797	C2	C1	H8	121.721
C2	C3	C5	112.225	C2	C3	C6	112.225
C2	C3	H9	106.602	C2	C4	H10	110.809
C2	C4	H11	111.323	C2	C4	H12	111.323
C3	C2	C4	118.157	C3	C5	H13	110.212
C3	C5	H14	111.130	C3	C5	H15	111.772
C3	C6	H16	110.212	C3	C6	H17	111.130
C3	C6	H18	111.772	C5	C3	C6	110.781
C5	C3	H9	107.335	C6	C3	H9	107.335
H7	C1	H8	116.483	H10	C4	H11	107.984
H10	C4	H12	107.984	H11	C4	H12	107.255
H13	C5	H14	108.036	H13	C5	H15	107.433
H14	C5	H15	108.104	H16	C6	H17	108.036
H16	C6	H18	107.433	H17	C6	H18	108.104

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.288
2	C	0.063
3	C	0.175
4	C	-0.384
5	C	-0.339
6	C	-0.339
7	H	0.095
8	H	0.098
9	H	0.079
10	H	0.100
11	H	0.102
12	H	0.102
13	H	0.092
14	H	0.095
15	H	0.081
16	H	0.092
17	H	0.095
18	H	0.081

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

	x	y	z	Total
	0.290	0.419	0.000	0.510
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.366	-0.811	0.000
y	-0.811	-40.244	0.000
z	0.000	0.000	-42.318

Traceless
	x	y	z
x	1.915	-0.811	0.000
y	-0.811	0.598	0.000
z	0.000	0.000	-2.513

Polar
3z²-r²	-5.025
x²-y²	0.878
xy	-0.811
xz	0.000
yz	0.000

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

	x	y	z
x	10.211	1.052	0.000
y	1.052	11.501	0.000
z	0.000	0.000	8.751

<r²> (average value of r²) Å²

<r²>	190.627
(<r²>)^1/2	13.807

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

using model chemistry: HF/TZVP

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/TZVP

States and conformations

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