CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-234.412870
Energy at 298.15K	-234.424956
HF Energy	-234.412870
Nuclear repulsion energy	240.808305

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3119	23.46
2	A'	3065	3045	12.33
3	A'	3044	3024	36.04
4	A'	3039	3020	22.30
5	A'	3033	3013	68.28
6	A'	2974	2955	26.69
7	A'	2967	2948	0.95
8	A'	2964	2945	20.15
9	A'	1656	1645	10.62
10	A'	1541	1531	10.55
11	A'	1535	1525	4.90
12	A'	1521	1511	9.89
13	A'	1464	1454	0.09
14	A'	1428	1419	3.88
15	A'	1413	1404	8.01
16	A'	1341	1333	4.50
17	A'	1260	1252	0.73
18	A'	1178	1170	3.82
19	A'	1111	1104	16.73
20	A'	1018	1012	2.11
21	A'	924	918	0.78
22	A'	859	853	1.61
23	A'	696	691	1.20
24	A'	507	504	1.69
25	A'	434	432	0.46
26	A'	326	323	0.39
27	A'	272	271	0.39
28	A'	247	245	0.05
29	A"	3038	3018	16.88
30	A"	3027	3007	6.11
31	A"	3007	2987	26.27
32	A"	2969	2949	20.35
33	A"	1528	1518	0.10
34	A"	1520	1510	0.55
35	A"	1508	1498	9.08
36	A"	1406	1396	4.07
37	A"	1333	1325	2.76
38	A"	1096	1088	1.18
39	A"	1063	1056	4.36
40	A"	957	951	1.23
41	A"	929	923	1.41
42	A"	896	891	44.26
43	A"	725	720	0.45
44	A"	536	533	7.98
45	A"	253	252	0.13
46	A"	211	210	0.60
47	A"	141	140	0.16
48	A"	40	40	0.11

Unscaled Zero Point Vibrational Energy (zpe) 35569.5 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 35338.3 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 BLYP/3-21G*

A	B	C
0.14394	0.08121	0.08047

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.952	-1.846	0.000
C2	-0.066	-0.831	0.000
C3	-0.538	0.636	0.000
C4	1.442	-1.092	0.000
C5	-0.066	1.392	1.283
C6	-0.066	1.392	-1.283
H7	-0.631	-2.891	0.000
H8	-2.030	-1.666	0.000
H9	-1.643	0.624	0.000
H10	1.647	-2.175	0.000
H11	1.923	-0.650	-0.890
H12	1.923	-0.650	0.890
H13	-0.479	2.416	1.292
H14	-0.407	0.867	2.190
H15	1.034	1.466	1.311
H16	-0.479	2.416	-1.292
H17	-0.407	0.867	-2.190
H18	1.034	1.466	-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		1.3467	2.5157	2.5092	3.5937	3.5937	1.0934	1.0934	2.5642	2.6191	3.2380	3.2380	4.4781	3.5289	4.0774	4.4781	3.5289	4.0774
C2	1.3467		1.5408	1.5305	2.5669	2.5669	2.1358	2.1344	2.1455	2.1770	2.1865	2.1865	3.5187	2.7925	2.8641	3.5187	2.7925	2.8641
C3	2.5157	1.5408		2.6281	1.5624	1.5624	3.5279	2.7436	1.1054	3.5597	2.9155	2.9155	2.2004	2.2064	2.2085	2.2004	2.2064	2.2085
C4	2.5092	1.5305	2.6281		3.1772	3.1772	2.7439	3.5192	3.5303	1.1013	1.1044	1.1044	4.2030	3.4724	2.9033	4.2030	3.4724	2.9033
C5	3.5937	2.5669	1.5624	3.1772		2.5661	4.5067	3.8548	2.1736	4.1597	3.5844	2.8774	1.1035	1.1024	1.1027	2.8017	3.5294	2.8185
C6	3.5937	2.5669	1.5624	3.1772	2.5661		4.5067	3.8548	2.1736	4.1597	2.8774	3.5844	2.8017	3.5294	2.8185	1.1035	1.1024	1.1027
H7	1.0934	2.1358	3.5279	2.7439	4.5067	4.5067		1.8596	3.6574	2.3873	3.5121	3.5121	5.4639	4.3555	4.8444	5.4639	4.3555	4.8444
H8	1.0934	2.1344	2.7436	3.5192	3.8548	3.8548	1.8596		2.3224	3.7120	4.1776	4.1776	4.5544	3.7217	4.5735	4.5544	3.7217	4.5735
H9	2.5642	2.1455	1.1054	3.5303	2.1736	2.1736	3.6574	2.3224		4.3190	3.8898	3.8898	2.4978	2.5268	3.0975	2.4978	2.5268	3.0975
H10	2.6191	2.1770	3.5597	1.1013	4.1597	4.1597	2.3873	3.7120	4.3190		1.7871	1.7871	5.2209	4.2742	3.9173	5.2209	4.2742	3.9173
H11	3.2380	2.1865	2.9155	1.1044	3.5844	2.8774	3.5121	4.1776	3.8898	1.7871		1.7804	4.4638	4.1497	3.1796	3.9147	3.0693	2.3328
H12	3.2380	2.1865	2.9155	1.1044	2.8774	3.5844	3.5121	4.1776	3.8898	1.7871	1.7804		3.9147	3.0693	2.3328	4.4638	4.1497	3.1796
H13	4.4781	3.5187	2.2004	4.2030	1.1035	2.8017	5.4639	4.5544	2.4978	5.2209	4.4638	3.9147		1.7917	1.7861	2.5843	3.8120	3.1568
H14	3.5289	2.7925	2.2064	3.4724	1.1024	3.5294	4.3555	3.7217	2.5268	4.2742	4.1497	3.0693	1.7917		1.7912	3.8120	4.3807	3.8333
H15	4.0774	2.8641	2.2085	2.9033	1.1027	2.8185	4.8444	4.5735	3.0975	3.9173	3.1796	2.3328	1.7861	1.7912		3.1568	3.8333	2.6219
H16	4.4781	3.5187	2.2004	4.2030	2.8017	1.1035	5.4639	4.5544	2.4978	5.2209	3.9147	4.4638	2.5843	3.8120	3.1568		1.7917	1.7861
H17	3.5289	2.7925	2.2064	3.4724	3.5294	1.1024	4.3555	3.7217	2.5268	4.2742	3.0693	4.1497	3.8120	4.3807	3.8333	1.7917		1.7912
H18	4.0774	2.8641	2.2085	2.9033	2.8185	1.1027	4.8444	4.5735	3.0975	3.9173	2.3328	3.1796	3.1568	3.8333	2.6219	1.7861	1.7912

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	121.055	C1	C2	C4	121.273
C2	C1	H7	121.814	C2	C1	H8	121.679
C2	C3	C5	111.617	C2	C3	C6	111.617
C2	C3	H9	107.195	C2	C4	H10	110.561
C2	C4	H11	111.131	C2	C4	H12	111.131
C3	C2	C4	117.671	C3	C5	H13	110.058
C3	C5	H14	110.597	C3	C5	H15	110.746
C3	C6	H16	110.058	C3	C6	H17	110.597
C3	C6	H18	110.746	C5	C3	C6	110.411
C5	C3	H9	107.902	C6	C3	H9	107.902
H7	C1	H8	116.507	H10	C4	H11	108.234
H10	C4	H12	108.234	H11	C4	H12	107.421
H13	C5	H14	108.628	H13	C5	H15	108.106
H14	C5	H15	108.636	H16	C6	H17	108.628
H16	C6	H18	108.106	H17	C6	H18	108.636

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.358
2	C	0.096
3	C	-0.272
4	C	-0.576
5	C	-0.498
6	C	-0.498
7	H	0.156
8	H	0.157
9	H	0.178
10	H	0.183
11	H	0.189
12	H	0.189
13	H	0.173
14	H	0.180
15	H	0.174
16	H	0.173
17	H	0.180
18	H	0.174

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

	x	y	z	Total
	0.301	0.371	0.000	0.478
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.786	-0.588	0.000
y	-0.588	-39.451	0.000
z	0.000	0.000	-41.431

Traceless
	x	y	z
x	1.655	-0.588	0.000
y	-0.588	0.658	0.000
z	0.000	0.000	-2.313

Polar
3z²-r²	-4.626
x²-y²	0.665
xy	-0.588
xz	0.000
yz	0.000

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

	x	y	z
x	9.288	0.744	0.000
y	0.744	10.709	0.000
z	0.000	0.000	7.189

<r²> (average value of r²) Å²

<r²>	194.599
(<r²>)^1/2	13.950

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

using model chemistry: BLYP/3-21G*

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: BLYP/3-21G*

States and conformations

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