CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-235.815470
Energy at 298.15K	-235.827750
HF Energy	-235.815470
Nuclear repulsion energy	243.824109

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3100	19.31
2	A'	3170	3017	11.49
3	A'	3158	3006	22.81
4	A'	3149	2998	28.21
5	A'	3141	2990	72.21
6	A'	3064	2917	28.97
7	A'	3064	2916	17.78
8	A'	3059	2911	20.25
9	A'	1731	1648	24.72
10	A'	1521	1447	12.64
11	A'	1514	1441	7.35
12	A'	1499	1427	16.34
13	A'	1458	1387	0.55
14	A'	1425	1356	5.40
15	A'	1416	1348	10.85
16	A'	1346	1281	3.99
17	A'	1318	1254	0.18
18	A'	1194	1137	1.98
19	A'	1114	1060	11.15
20	A'	1008	959	1.47
21	A'	975	928	0.73
22	A'	915	871	1.71
23	A'	743	707	1.18
24	A'	523	498	1.13
25	A'	441	420	0.82
26	A'	332	316	0.20
27	A'	277	263	0.54
28	A'	259	246	0.06
29	A"	3148	2996	16.63
30	A"	3138	2986	0.54
31	A"	3122	2972	19.51
32	A"	3059	2912	30.60
33	A"	1504	1432	0.09
34	A"	1495	1423	1.36
35	A"	1481	1410	12.50
36	A"	1402	1334	9.31
37	A"	1345	1281	1.68
38	A"	1137	1082	3.05
39	A"	1064	1013	0.10
40	A"	971	924	0.12
41	A"	934	889	16.71
42	A"	925	881	36.85
43	A"	743	707	1.10
44	A"	557	530	10.82
45	A"	259	247	0.08
46	A"	213	203	0.70
47	A"	161	153	0.25
48	A"	45	43	0.15

Unscaled Zero Point Vibrational Energy (zpe) 36386.2 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 34632.4 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 mPW1PW91/6-31+G**

A	B	C
0.14804	0.08328	0.08242

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.954	-1.815	0.000
C2	-0.063	-0.817	0.000
C3	-0.516	0.630	0.000
C4	1.416	-1.095	0.000
C5	-0.063	1.375	1.261
C6	-0.063	1.375	-1.261
H7	-0.645	-2.856	0.000
H8	-2.023	-1.621	0.000
H9	-1.612	0.617	0.000
H10	1.613	-2.169	0.000
H11	1.906	-0.664	-0.879
H12	1.906	-0.664	0.879
H13	-0.489	2.383	1.282
H14	-0.382	0.853	2.167
H15	1.026	1.482	1.296
H16	-0.489	2.383	-1.282
H17	-0.382	0.853	-2.167
H18	1.026	1.482	-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		1.3375	2.4836	2.4767	3.5441	3.5441	1.0859	1.0860	2.5191	2.5917	3.2055	3.2055	4.4133	3.4842	4.0578	4.4133	3.4842	4.0578
C2	1.3375		1.5166	1.5043	2.5295	2.5295	2.1197	2.1181	2.1116	2.1530	2.1612	2.1612	3.4736	2.7547	2.8549	3.4736	2.7547	2.8549
C3	2.4836	1.5166		2.5895	1.5332	1.5332	3.4880	2.7086	1.0968	3.5164	2.8824	2.8824	2.1716	2.1826	2.1865	2.1716	2.1826	2.1865
C4	2.4767	1.5043	2.5895		3.1431	3.1431	2.7103	3.4784	3.4785	1.0917	1.0950	1.0950	4.1674	3.4238	2.9105	4.1674	3.4238	2.9105
C5	3.5441	2.5295	1.5332	3.1431		2.5219	4.4531	3.7957	2.1369	4.1182	3.5514	2.8596	1.0942	1.0934	1.0944	2.7681	3.4821	2.7810
C6	3.5441	2.5295	1.5332	3.1431	2.5219		4.4531	3.7957	2.1369	4.1182	2.8596	3.5514	2.7681	3.4821	2.7810	1.0942	1.0934	1.0944
H7	1.0859	2.1197	3.4880	2.7103	4.4531	4.4531		1.8502	3.6049	2.3604	3.4760	3.4760	5.3952	4.3034	4.8253	5.3952	4.3034	4.8253
H8	1.0860	2.1181	2.7086	3.4784	3.7957	3.7957	1.8502		2.2750	3.6771	4.1376	4.1376	4.4746	3.6753	4.5385	4.4746	3.6753	4.5385
H9	2.5191	2.1116	1.0968	3.4785	2.1369	2.1369	3.6049	2.2750		4.2620	3.8456	3.8456	2.4540	2.5031	3.0638	2.4540	2.5031	3.0638
H10	2.5917	2.1530	3.5164	1.0917	4.1182	4.1182	2.3604	3.6771	4.2620		1.7674	1.7674	5.1750	4.2199	3.9179	5.1750	4.2199	3.9179
H11	3.2055	2.1612	2.8824	1.0950	3.5514	2.8596	3.4760	4.1376	3.8456	1.7674		1.7586	4.4370	4.1003	3.1793	3.8959	3.0316	2.3558
H12	3.2055	2.1612	2.8824	1.0950	2.8596	3.5514	3.4760	4.1376	3.8456	1.7674	1.7586		3.8959	3.0316	2.3558	4.4370	4.1003	3.1793
H13	4.4133	3.4736	2.1716	4.1674	1.0942	2.7681	5.3952	4.4746	2.4540	5.1750	4.4370	3.8959		1.7706	1.7629	2.5637	3.7744	3.1229
H14	3.4842	2.7547	2.1826	3.4238	1.0934	3.4821	4.3034	3.6753	2.5031	4.2199	4.1003	3.0316	1.7706		1.7708	3.7744	4.3340	3.7905
H15	4.0578	2.8549	2.1865	2.9105	1.0944	2.7810	4.8253	4.5385	3.0638	3.9179	3.1793	2.3558	1.7629	1.7708		3.1229	3.7905	2.5917
H16	4.4133	3.4736	2.1716	4.1674	2.7681	1.0942	5.3952	4.4746	2.4540	5.1750	3.8959	4.4370	2.5637	3.7744	3.1229		1.7706	1.7629
H17	3.4842	2.7547	2.1826	3.4238	3.4821	1.0934	4.3034	3.6753	2.5031	4.2199	3.0316	4.1003	3.7744	4.3340	3.7905	1.7706		1.7708
H18	4.0578	2.8549	2.1865	2.9105	2.7810	1.0944	4.8253	4.5385	3.0638	3.9179	2.3558	3.1793	3.1229	3.7905	2.5917	1.7629	1.7708

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	120.836	C1	C2	C4	121.157
C2	C1	H7	121.668	C2	C1	H8	121.505
C2	C3	C5	112.074	C2	C3	C6	112.074
C2	C3	H9	106.696	C2	C4	H10	111.060
C2	C4	H11	111.523	C2	C4	H12	111.523
C3	C2	C4	118.008	C3	C5	H13	110.375
C3	C5	H14	111.289	C3	C5	H15	111.550
C3	C6	H16	110.375	C3	C6	H17	111.289
C3	C6	H18	111.550	C5	C3	C6	110.657
C5	C3	H9	107.523	C6	C3	H9	107.523
H7	C1	H8	116.827	H10	C4	H11	107.848
H10	C4	H12	107.848	H11	C4	H12	106.831
H13	C5	H14	108.070	H13	C5	H15	107.323
H14	C5	H15	108.075	H16	C6	H17	108.070
H16	C6	H18	107.323	H17	C6	H18	108.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.495
2	C	0.331
3	C	0.284
4	C	-0.765
5	C	-0.656
6	C	-0.656
7	H	0.147
8	H	0.144
9	H	0.150
10	H	0.169
11	H	0.174
12	H	0.174
13	H	0.164
14	H	0.174
15	H	0.162
16	H	0.164
17	H	0.174
18	H	0.162

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

	x	y	z	Total
	0.309	0.439	0.000	0.537
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.087	-0.850	0.000
y	-0.850	-39.871	0.000
z	0.000	0.000	-41.958

Traceless
	x	y	z
x	1.828	-0.850	0.000
y	-0.850	0.651	0.000
z	0.000	0.000	-2.479

Polar
3z²-r²	-4.958
x²-y²	0.785
xy	-0.850
xz	0.000
yz	0.000

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

	x	y	z
x	10.680	0.932	0.000
y	0.932	12.098	0.000
z	0.000	0.000	9.355

<r²> (average value of r²) Å²

<r²>	190.826
(<r²>)^1/2	13.814

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

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