CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-235.511461
Energy at 298.15K	-235.523513
HF Energy	-235.511461
Nuclear repulsion energy	241.991938

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3139	19.00
2	A'	3065	3047	24.08
3	A'	3063	3045	3.78
4	A'	3055	3037	23.24
5	A'	3046	3028	60.27
6	A'	2968	2950	31.32
7	A'	2962	2945	4.08
8	A'	2959	2942	24.09
9	A'	1669	1659	16.62
10	A'	1435	1426	6.32
11	A'	1425	1417	7.36
12	A'	1412	1404	13.05
13	A'	1376	1368	0.61
14	A'	1346	1338	1.88
15	A'	1338	1330	6.67
16	A'	1280	1273	3.18
17	A'	1260	1253	0.33
18	A'	1140	1133	2.32
19	A'	1065	1059	12.13
20	A'	961	956	2.19
21	A'	937	931	0.95
22	A'	886	881	1.99
23	A'	721	717	1.47
24	A'	505	502	1.31
25	A'	426	423	0.89
26	A'	319	317	0.18
27	A'	270	269	0.55
28	A'	246	244	0.09
29	A"	3054	3036	16.64
30	A"	3042	3024	0.00
31	A"	3023	3005	17.65
32	A"	2964	2947	25.74
33	A"	1416	1408	0.16
34	A"	1407	1399	0.51
35	A"	1393	1385	8.19
36	A"	1324	1316	4.15
37	A"	1285	1277	3.54
38	A"	1095	1088	2.21
39	A"	1012	1006	0.34
40	A"	932	926	0.32
41	A"	891	886	1.96
42	A"	872	867	29.41
43	A"	712	708	0.54
44	A"	533	530	7.42
45	A"	249	247	0.03
46	A"	207	206	0.40
47	A"	170	169	0.25
48	A"	39	39	0.17

Unscaled Zero Point Vibrational Energy (zpe) 34953.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34750.6 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.14601	0.08226	0.08138

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.964	-1.825	0.000
C2	-0.062	-0.822	0.000
C3	-0.516	0.634	0.000
C4	1.421	-1.102	0.000
C5	-0.062	1.383	1.268
C6	-0.062	1.383	-1.268
H7	-0.652	-2.881	0.000
H8	-2.047	-1.622	0.000
H9	-1.628	0.617	0.000
H10	1.626	-2.190	0.000
H11	1.921	-0.661	-0.889
H12	1.921	-0.661	0.889
H13	-0.485	2.408	1.287
H14	-0.393	0.858	2.187
H15	1.043	1.483	1.311
H16	-0.485	2.408	-1.287
H17	-0.393	0.858	-2.187
H18	1.043	1.483	-1.311

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3488	2.4997	2.4928	3.5652	3.5652	1.1013	1.1015	2.5308	2.6162	3.2354	3.2354	4.4505	3.5082	4.0850	4.4505	3.5082	4.0850
C2	1.3488		1.5255	1.5098	2.5435	2.5435	2.1415	2.1396	2.1270	2.1729	2.1789	2.1789	3.5031	2.7776	2.8726	3.5031	2.7776	2.8726
C3	2.4997	1.5255		2.6015	1.5407	1.5407	3.5178	2.7263	1.1123	3.5446	2.8989	2.8989	2.1921	2.2017	2.2063	2.1921	2.2017	2.2063
C4	2.4928	1.5098	2.6015		3.1596	3.1596	2.7317	3.5070	3.5008	1.1068	1.1109	1.1109	4.1969	3.4521	2.9229	4.1969	3.4521	2.9229
C5	3.5652	2.5435	1.5407	3.1596		2.5358	4.4871	3.8174	2.1553	4.1498	3.5721	2.8725	1.1095	1.1087	1.1102	2.7855	3.5100	2.8074
C6	3.5652	2.5435	1.5407	3.1596	2.5358		4.4871	3.8174	2.1553	4.1498	2.8725	3.5721	2.7855	3.5100	2.8074	1.1095	1.1087	1.1102
H7	1.1013	2.1415	3.5178	2.7317	4.4871	4.4871		1.8794	3.6319	2.3806	3.5122	3.5122	5.4462	4.3393	4.8611	5.4462	4.3393	4.8611
H8	1.1015	2.1396	2.7263	3.5070	3.8174	3.8174	1.8794		2.2778	3.7168	4.1777	4.1777	4.5097	3.6968	4.5717	4.5097	3.6968	4.5717
H9	2.5308	2.1270	1.1123	3.5008	2.1553	2.1553	3.6319	2.2778		4.2977	3.8751	3.8751	2.4842	2.5229	3.0985	2.4842	2.5229	3.0985
H10	2.6162	2.1729	3.5446	1.1068	4.1498	4.1498	2.3806	3.7168	4.2977		1.7929	1.7929	5.2208	4.2603	3.9428	5.2208	4.2603	3.9428
H11	3.2354	2.1789	2.8989	1.1109	3.5721	2.8725	3.5122	4.1777	3.8751	1.7929		1.7780	4.4656	4.1378	3.1946	3.9198	3.0570	2.3544
H12	3.2354	2.1789	2.8989	1.1109	2.8725	3.5721	3.5122	4.1777	3.8751	1.7929	1.7780		3.9198	3.0570	2.3544	4.4656	4.1378	3.1946
H13	4.4505	3.5031	2.1921	4.1969	1.1095	2.7855	5.4462	4.5097	2.4842	5.2208	4.4656	3.9198		1.7947	1.7864	2.5743	3.8053	3.1529
H14	3.5082	2.7776	2.2017	3.4521	1.1087	3.5100	4.3393	3.6968	2.5229	4.2603	4.1378	3.0570	1.7947		1.7941	3.8053	4.3736	3.8323
H15	4.0850	2.8726	2.2063	2.9229	1.1102	2.8074	4.8611	4.5717	3.0985	3.9428	3.1946	2.3544	1.7864	1.7941		3.1529	3.8323	2.6221
H16	4.4505	3.5031	2.1921	4.1969	2.7855	1.1095	5.4462	4.5097	2.4842	5.2208	3.9198	4.4656	2.5743	3.8053	3.1529		1.7947	1.7864
H17	3.5082	2.7776	2.2017	3.4521	3.5100	1.1087	4.3393	3.6968	2.5229	4.2603	3.0570	4.1378	3.8053	4.3736	3.8323	1.7947		1.7941
H18	4.0850	2.8726	2.2063	2.9229	2.8074	1.1102	4.8611	4.5717	3.0985	3.9428	2.3544	3.1946	3.1529	3.8323	2.6221	1.7864	1.7941

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	120.723	C1	C2	C4	121.292
C2	C1	H7	121.537	C2	C1	H8	121.340
C2	C3	C5	112.102	C2	C3	C6	112.102
C2	C3	H9	106.430	C2	C4	H10	111.350
C2	C4	H11	111.585	C2	C4	H12	111.585
C3	C2	C4	117.985	C3	C5	H13	110.559
C3	C5	H14	111.364	C3	C5	H15	111.640
C3	C6	H16	110.559	C3	C6	H17	111.364
C3	C6	H18	111.640	C5	C3	C6	110.762
C5	C3	H9	107.569	C6	C3	H9	107.569
H7	C1	H8	117.123	H10	C4	H11	107.887
H10	C4	H12	107.887	H11	C4	H12	106.306
H13	C5	H14	108.016	H13	C5	H15	107.177
H14	C5	H15	107.907	H16	C6	H17	108.016
H16	C6	H18	107.177	H17	C6	H18	107.907

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.005
2	C	-0.166
3	C	-0.114
4	C	0.008
5	C	-0.013
6	C	-0.013
7	H	0.008
8	H	0.008
9	H	-0.007
10	H	0.028
11	H	0.043
12	H	0.043
13	H	0.026
14	H	0.030
15	H	0.029
16	H	0.026
17	H	0.030
18	H	0.029

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

	x	y	z	Total
	0.325	0.421	0.000	0.532
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.186	-0.758	0.000
y	-0.758	-39.876	0.000
z	0.000	0.000	-41.485

Traceless
	x	y	z
x	1.494	-0.758	0.000
y	-0.758	0.460	0.000
z	0.000	0.000	-1.954

Polar
3z²-r²	-3.908
x²-y²	0.690
xy	-0.758
xz	0.000
yz	0.000

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

	x	y	z
x	10.617	0.758	0.000
y	0.758	12.017	0.000
z	0.000	0.000	8.566

<r²> (average value of r²) Å²

<r²>	193.024
(<r²>)^1/2	13.893

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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: PBEPBEultrafine/cc-pVDZ

States and conformations

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