CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.818039
Energy at 298.15K	-235.830323
HF Energy	-235.818039
Nuclear repulsion energy	243.791291

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3114	18.75
2	A'	3158	3026	12.19
3	A'	3152	3020	21.36
4	A'	3142	3011	28.28
5	A'	3134	3003	72.43
6	A'	3061	2934	11.45
7	A'	3055	2928	33.19
8	A'	3049	2922	14.40
9	A'	1728	1656	26.18
10	A'	1494	1431	10.74
11	A'	1486	1424	4.65
12	A'	1472	1411	15.66
13	A'	1438	1378	0.36
14	A'	1401	1343	3.97
15	A'	1394	1336	9.59
16	A'	1334	1278	3.11
17	A'	1310	1256	0.09
18	A'	1185	1136	1.96
19	A'	1104	1058	10.05
20	A'	998	956	1.63
21	A'	970	930	0.89
22	A'	916	878	1.66
23	A'	744	713	1.24
24	A'	522	500	1.05
25	A'	440	422	0.89
26	A'	332	318	0.21
27	A'	276	264	0.59
28	A'	252	242	0.02
29	A"	3141	3010	17.06
30	A"	3129	2999	0.13
31	A"	3114	2984	19.87
32	A"	3050	2923	27.26
33	A"	1477	1415	0.03
34	A"	1468	1407	1.45
35	A"	1454	1393	9.01
36	A"	1379	1322	8.27
37	A"	1333	1278	1.22
38	A"	1136	1089	2.58
39	A"	1049	1006	0.04
40	A"	966	925	0.26
41	A"	928	890	41.55
42	A"	918	880	2.40
43	A"	740	709	1.06
44	A"	557	534	9.51
45	A"	251	241	0.18
46	A"	208	200	0.51
47	A"	165	158	0.11
48	A"	47	45	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36152.8 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 34645.3 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.14799	0.08339	0.08254

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	-1.813	0.000
C2	-0.062	-0.816	0.000
C3	-0.514	0.630	0.000
C4	1.415	-1.093	0.000
C5	-0.062	1.373	1.261
C6	-0.062	1.373	-1.261
H7	-0.644	-2.858	0.000
H8	-2.027	-1.617	0.000
H9	-1.614	0.615	0.000
H10	1.612	-2.170	0.000
H11	1.905	-0.659	-0.882
H12	1.905	-0.659	0.882
H13	-0.491	2.384	1.283
H14	-0.384	0.848	2.169
H15	1.030	1.479	1.296
H16	-0.491	2.384	-1.283
H17	-0.384	0.848	-2.169
H18	1.030	1.479	-1.296

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3381	2.4829	2.4766	3.5413	3.5413	1.0899	1.0901	2.5167	2.5913	3.2078	3.2078	4.4133	3.4798	4.0569	4.4133	3.4798	4.0569
C2	1.3381		1.5152	1.5030	2.5266	2.5266	2.1233	2.1214	2.1110	2.1535	2.1622	2.1622	3.4740	2.7520	2.8533	3.4740	2.7520	2.8533
C3	2.4829	1.5152		2.5866	1.5318	1.5318	3.4908	2.7090	1.0998	3.5162	2.8798	2.8798	2.1730	2.1833	2.1873	2.1730	2.1833	2.1873
C4	2.4766	1.5030	2.5866		3.1392	3.1392	2.7121	3.4814	3.4773	1.0953	1.0988	1.0988	4.1670	3.4209	2.9058	4.1670	3.4209	2.9058
C5	3.5413	2.5266	1.5318	3.1392		2.5220	4.4535	3.7937	2.1382	4.1171	3.5488	2.8537	1.0977	1.0969	1.0979	2.7707	3.4844	2.7823
C6	3.5413	2.5266	1.5318	3.1392	2.5220		4.4535	3.7937	2.1382	4.1171	2.8537	3.5488	2.7707	3.4844	2.7823	1.0977	1.0969	1.0979
H7	1.0899	2.1233	3.4908	2.7121	4.4535	4.4535		1.8579	3.6064	2.3587	3.4807	3.4807	5.3988	4.3014	4.8265	5.3988	4.3014	4.8265
H8	1.0901	2.1214	2.7090	3.4814	3.7937	3.7937	1.8579		2.2704	3.6807	4.1423	4.1423	4.4737	3.6711	4.5399	4.4737	3.6711	4.5399
H9	2.5167	2.1110	1.0998	3.4773	2.1382	2.1382	3.6064	2.2704		4.2622	3.8452	3.8452	2.4566	2.5040	3.0683	2.4566	2.5040	3.0683
H10	2.5913	2.1535	3.5162	1.0953	4.1171	4.1171	2.3587	3.6807	4.2622		1.7746	1.7746	5.1775	4.2181	3.9164	5.1775	4.2181	3.9164
H11	3.2078	2.1622	2.8798	1.0988	3.5488	2.8537	3.4807	4.1423	3.8452	1.7746		1.7645	4.4368	4.1006	3.1751	3.8932	3.0269	2.3470
H12	3.2078	2.1622	2.8798	1.0988	2.8537	3.5488	3.4807	4.1423	3.8452	1.7746	1.7645		3.8932	3.0269	2.3470	4.4368	4.1006	3.1751
H13	4.4133	3.4740	2.1730	4.1670	1.0977	2.7707	5.3988	4.4737	2.4566	5.1775	4.4368	3.8932		1.7764	1.7691	2.5661	3.7795	3.1273
H14	3.4798	2.7520	2.1833	3.4209	1.0969	3.4844	4.3014	3.6711	2.5040	4.2181	4.1006	3.0269	1.7764		1.7773	3.7795	4.3370	3.7945
H15	4.0569	2.8533	2.1873	2.9058	1.0979	2.7823	4.8265	4.5399	3.0683	3.9164	3.1751	2.3470	1.7691	1.7773		3.1273	3.7945	2.5916
H16	4.4133	3.4740	2.1730	4.1670	2.7707	1.0977	5.3988	4.4737	2.4566	5.1775	3.8932	4.4368	2.5661	3.7795	3.1273		1.7764	1.7691
H17	3.4798	2.7520	2.1833	3.4209	3.4844	1.0969	4.3014	3.6711	2.5040	4.2181	3.0269	4.1006	3.7795	4.3370	3.7945	1.7764		1.7773
H18	4.0569	2.8533	2.1873	2.9058	2.7823	1.0979	4.8265	4.5399	3.0683	3.9164	2.3470	3.1751	3.1273	3.7945	2.5916	1.7691	1.7773

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	120.839	C1	C2	C4	121.203
C2	C1	H7	121.638	C2	C1	H8	121.445
C2	C3	C5	112.031	C2	C3	C6	112.031
C2	C3	H9	106.576	C2	C4	H10	110.982
C2	C4	H11	111.460	C2	C4	H12	111.460
C3	C2	C4	117.958	C3	C5	H13	110.366
C3	C5	H14	111.232	C3	C5	H15	111.493
C3	C6	H16	110.366	C3	C6	H17	111.232
C3	C6	H18	111.493	C5	C3	C6	110.813
C5	C3	H9	107.546	C6	C3	H9	107.546
H7	C1	H8	116.916	H10	C4	H11	107.962
H10	C4	H12	107.962	H11	C4	H12	106.820
H13	C5	H14	108.080	H13	C5	H15	107.370
H14	C5	H15	108.147	H16	C6	H17	108.080
H16	C6	H18	107.370	H17	C6	H18	108.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.115
2	C	0.193
3	C	-0.408
4	C	0.188
5	C	0.843
6	C	0.843
7	H	-0.595
8	H	-0.600
9	H	-0.411
10	H	-0.244
11	H	-0.024
12	H	-0.024
13	H	-0.171
14	H	-0.150
15	H	-0.117
16	H	-0.171
17	H	-0.150
18	H	-0.117

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

	x	y	z	Total
	0.287	0.437	0.000	0.523
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.151	-0.841	0.000
y	-0.841	-39.994	0.000
z	0.000	0.000	-41.889

Traceless
	x	y	z
x	1.791	-0.841	0.000
y	-0.841	0.526	0.000
z	0.000	0.000	-2.316

Polar
3z²-r²	-4.633
x²-y²	0.844
xy	-0.841
xz	0.000
yz	0.000

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

	x	y	z
x	11.326	0.826	0.000
y	0.826	12.759	0.000
z	0.000	0.000	10.148

<r²> (average value of r²) Å²

<r²>	190.735
(<r²>)^1/2	13.811

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

using model chemistry: mPW1PW91/aug-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: mPW1PW91/aug-cc-pVDZ

States and conformations

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