CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-235.588005
Energy at 298.15K	-235.600086
HF Energy	-235.588005
Nuclear repulsion energy	243.070498

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3116	20.08
2	A'	3057	3036	12.27
3	A'	3048	3027	20.36
4	A'	3039	3018	26.73
5	A'	3031	3010	66.58
6	A'	2965	2944	32.94
7	A'	2958	2938	7.65
8	A'	2952	2931	16.72
9	A'	1657	1645	21.16
10	A'	1460	1450	7.64
11	A'	1453	1443	7.48
12	A'	1440	1430	13.83
13	A'	1398	1388	0.36
14	A'	1362	1352	3.52
15	A'	1352	1343	9.69
16	A'	1290	1281	2.51
17	A'	1263	1254	0.15
18	A'	1148	1140	1.95
19	A'	1073	1065	10.81
20	A'	972	965	1.63
21	A'	935	929	1.37
22	A'	880	874	1.75
23	A'	716	711	1.45
24	A'	505	501	1.11
25	A'	428	425	0.91
26	A'	319	317	0.18
27	A'	268	267	0.49
28	A'	238	237	0.09
29	A"	3037	3016	17.86
30	A"	3026	3006	0.01
31	A"	3006	2986	19.32
32	A"	2961	2940	25.58
33	A"	1444	1434	0.07
34	A"	1436	1426	0.83
35	A"	1422	1412	9.05
36	A"	1339	1330	6.02
37	A"	1294	1285	2.68
38	A"	1089	1081	2.68
39	A"	1024	1017	0.24
40	A"	935	928	0.08
41	A"	897	891	2.81
42	A"	880	874	35.58
43	A"	718	713	0.72
44	A"	537	533	8.23
45	A"	247	245	0.10
46	A"	205	203	0.41
47	A"	169	167	0.13
48	A"	44	44	0.14

Unscaled Zero Point Vibrational Energy (zpe) 35024.5 cm^-1
Scaled (by 0.9931) 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.14716	0.08281	0.08199

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.958	-1.818	0.000
C2	-0.063	-0.821	0.000
C3	-0.516	0.631	0.000
C4	1.418	-1.099	0.000
C5	-0.063	1.379	1.265
C6	-0.063	1.379	-1.265
H7	-0.649	-2.865	0.000
H8	-2.031	-1.619	0.000
H9	-1.618	0.614	0.000
H10	1.616	-2.178	0.000
H11	1.911	-0.663	-0.882
H12	1.911	-0.663	0.882
H13	-0.483	2.395	1.280
H14	-0.392	0.860	2.176
H15	1.032	1.476	1.306
H16	-0.483	2.395	-1.280
H17	-0.392	0.860	-2.176
H18	1.032	1.476	-1.306

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3400	2.4880	2.4818	3.5529	3.5529	1.0917	1.0919	2.5201	2.5990	3.2160	3.2160	4.4290	3.4963	4.0641	4.4290	3.4963	4.0641
C2	1.3400		1.5202	1.5064	2.5376	2.5376	2.1268	2.1247	2.1162	2.1592	2.1678	2.1678	3.4868	2.7688	2.8600	3.4868	2.7688	2.8600
C3	2.4880	1.5202		2.5943	1.5383	1.5383	3.4981	2.7129	1.1025	3.5264	2.8882	2.8882	2.1805	2.1913	2.1946	2.1805	2.1913	2.1946
C4	2.4818	1.5064	2.5943		3.1518	3.1518	2.7182	3.4881	3.4860	1.0972	1.1011	1.1011	4.1788	3.4420	2.9132	4.1788	3.4420	2.9132
C5	3.5529	2.5376	1.5383	3.1518		2.5302	4.4673	3.8038	2.1461	4.1321	3.5606	2.8657	1.0996	1.0988	1.0999	2.7727	3.4954	2.7958
C6	3.5529	2.5376	1.5383	3.1518	2.5302		4.4673	3.8038	2.1461	4.1321	2.8657	3.5606	2.7727	3.4954	2.7958	1.0996	1.0988	1.0999
H7	1.0917	2.1268	3.4981	2.7182	4.4673	4.4673		1.8609	3.6117	2.3668	3.4901	3.4901	5.4164	4.3214	4.8351	5.4164	4.3214	4.8351
H8	1.0919	2.1247	2.7129	3.4881	3.8038	3.8038	1.8609		2.2715	3.6902	4.1518	4.1518	4.4896	3.6836	4.5470	4.4896	3.6836	4.5470
H9	2.5201	2.1162	1.1025	3.4860	2.1461	2.1461	3.6117	2.2715		4.2731	3.8556	3.8556	2.4700	2.5095	3.0778	2.4700	2.5095	3.0778
H10	2.5990	2.1592	3.5264	1.0972	4.1321	4.1321	2.3668	3.6902	4.2731		1.7782	1.7782	5.1925	4.2424	3.9246	5.1925	4.2424	3.9246
H11	3.2160	2.1678	2.8882	1.1011	3.5606	2.8657	3.4901	4.1518	3.8556	1.7782		1.7648	4.4453	4.1202	3.1838	3.9041	3.0490	2.3512
H12	3.2160	2.1678	2.8882	1.1011	2.8657	3.5606	3.4901	4.1518	3.8556	1.7782	1.7648		3.9041	3.0490	2.3512	4.4453	4.1202	3.1838
H13	4.4290	3.4868	2.1805	4.1788	1.0996	2.7727	5.4164	4.4896	2.4700	5.1925	4.4453	3.9041		1.7797	1.7720	2.5606	3.7828	3.1347
H14	3.4963	2.7688	2.1913	3.4420	1.0988	3.4954	4.3214	3.6836	2.5095	4.2424	4.1202	3.0490	1.7797		1.7793	3.7828	4.3515	3.8116
H15	4.0641	2.8600	2.1946	2.9132	1.0999	2.7958	4.8351	4.5470	3.0778	3.9246	3.1838	2.3512	1.7720	1.7793		3.1347	3.8116	2.6112
H16	4.4290	3.4868	2.1805	4.1788	2.7727	1.0996	5.4164	4.4896	2.4700	5.1925	3.9041	4.4453	2.5606	3.7828	3.1347		1.7797	1.7720
H17	3.4963	2.7688	2.1913	3.4420	3.4954	1.0988	4.3214	3.6836	2.5095	4.2424	3.0490	4.1202	3.7828	4.3515	3.8116	1.7797		1.7793
H18	4.0641	2.8600	2.1946	2.9132	2.7958	1.0999	4.8351	4.5470	3.0778	3.9246	2.3512	3.1838	3.1347	3.8116	2.6112	1.7720	1.7793

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	120.753	C1	C2	C4	121.248
C2	C1	H7	121.657	C2	C1	H8	121.437
C2	C3	C5	112.131	C2	C3	C6	112.131
C2	C3	H9	106.487	C2	C4	H10	111.080
C2	C4	H11	111.539	C2	C4	H12	111.539
C3	C2	C4	117.999	C3	C5	H13	110.396
C3	C5	H14	111.302	C3	C5	H15	111.502
C3	C6	H16	110.396	C3	C6	H17	111.302
C3	C6	H18	111.502	C5	C3	C6	110.657
C5	C3	H9	107.567	C6	C3	H9	107.567
H7	C1	H8	116.906	H10	C4	H11	107.972
H10	C4	H12	107.972	H11	C4	H12	106.527
H13	C5	H14	108.101	H13	C5	H15	107.342
H14	C5	H15	108.042	H16	C6	H17	108.101
H16	C6	H18	107.342	H17	C6	H18	108.042

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.272
2	C	0.073
3	C	-0.015
4	C	-0.281
5	C	-0.280
6	C	-0.280
7	H	0.090
8	H	0.090
9	H	0.060
10	H	0.092
11	H	0.095
12	H	0.095
13	H	0.088
14	H	0.095
15	H	0.085
16	H	0.088
17	H	0.095
18	H	0.085

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

	x	y	z	Total
	0.291	0.412	0.000	0.504
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.510	-0.807	0.000
y	-0.807	-40.291	0.000
z	0.000	0.000	-42.005

Traceless
	x	y	z
x	1.638	-0.807	0.000
y	-0.807	0.466	0.000
z	0.000	0.000	-2.104

Polar
3z²-r²	-4.208
x²-y²	0.781
xy	-0.807
xz	0.000
yz	0.000

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

	x	y	z
x	11.285	0.747	0.000
y	0.747	12.775	0.000
z	0.000	0.000	9.649

<r²> (average value of r²) Å²

<r²>	191.969
(<r²>)^1/2	13.855

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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-pVTZ

States and conformations

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