CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-234.575169
Energy at 298.15K	-234.587479
HF Energy	-234.575169
Nuclear repulsion energy	242.738829

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3110	19.83
2	A'	3147	3036	9.68
3	A'	3125	3015	31.48
4	A'	3120	3010	21.56
5	A'	3113	3004	62.21
6	A'	3052	2945	15.41
7	A'	3050	2943	15.41
8	A'	3044	2937	10.99
9	A'	1720	1659	12.07
10	A'	1576	1521	12.79
11	A'	1571	1516	5.71
12	A'	1557	1502	11.42
13	A'	1504	1451	0.19
14	A'	1467	1415	6.08
15	A'	1453	1402	10.75
16	A'	1379	1331	3.78
17	A'	1308	1262	0.67
18	A'	1215	1172	3.95
19	A'	1144	1103	17.30
20	A'	1047	1011	2.16
21	A'	960	927	0.60
22	A'	891	860	1.69
23	A'	722	697	1.22
24	A'	523	504	1.87
25	A'	448	432	0.41
26	A'	335	324	0.40
27	A'	281	272	0.37
28	A'	258	249	0.09
29	A"	3118	3009	14.17
30	A"	3108	2999	6.01
31	A"	3091	2983	22.52
32	A"	3046	2939	19.04
33	A"	1564	1509	0.23
34	A"	1555	1501	0.81
35	A"	1543	1489	10.99
36	A"	1445	1394	6.86
37	A"	1371	1323	2.07
38	A"	1134	1094	1.17
39	A"	1096	1057	4.88
40	A"	986	951	1.23
41	A"	961	927	6.40
42	A"	945	912	43.42
43	A"	750	723	0.55
44	A"	556	536	8.86
45	A"	265	256	0.12
46	A"	217	209	0.67
47	A"	146	141	0.19
48	A"	35	34	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36581.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35297.6 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 B3LYP/3-21G

A	B	C
0.14624	0.08264	0.08184

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-1.833	0.000
C2	-0.066	-0.825	0.000
C3	-0.536	0.630	0.000
C4	1.431	-1.078	0.000
C5	-0.066	1.379	1.272
C6	-0.066	1.379	-1.272
H7	-0.622	-2.871	0.000
H8	-2.014	-1.656	0.000
H9	-1.634	0.617	0.000
H10	1.641	-2.152	0.000
H11	1.906	-0.636	-0.885
H12	1.906	-0.636	0.885
H13	-0.480	2.394	1.286
H14	-0.398	0.855	2.174
H15	1.026	1.458	1.294
H16	-0.480	2.394	-1.286
H17	-0.398	0.855	-2.174
H18	1.026	1.458	-1.294

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3358	2.4959	2.4912	3.5643	3.5643	1.0861	1.0861	2.5460	2.6033	3.2139	3.2139	4.4425	3.4996	4.0475	4.4425	3.4996	4.0475
C2	1.3358		1.5286	1.5190	2.5448	2.5448	2.1201	2.1181	2.1303	2.1624	2.1697	2.1697	3.4910	2.7673	2.8425	3.4910	2.7673	2.8425
C3	2.4959	1.5286		2.6055	1.5494	1.5494	3.5014	2.7222	1.0978	3.5325	2.8896	2.8896	2.1841	2.1903	2.1915	2.1841	2.1903	2.1915
C4	2.4912	1.5190	2.6055		3.1463	3.1463	2.7261	3.4940	3.5032	1.0941	1.0969	1.0969	4.1671	3.4363	2.8759	4.1671	3.4363	2.8759
C5	3.5643	2.5448	1.5494	3.1463		2.5437	4.4709	3.8247	2.1580	4.1233	3.5499	2.8462	1.0962	1.0952	1.0955	2.7828	3.5016	2.7898
C6	3.5643	2.5448	1.5494	3.1463	2.5437		4.4709	3.8247	2.1580	4.1233	2.8462	3.5499	2.7828	3.5016	2.7898	1.0962	1.0952	1.0955
H7	1.0861	2.1201	3.5014	2.7261	4.4709	4.4709		1.8472	3.6318	2.3748	3.4882	3.4882	5.4215	4.3192	4.8095	5.4215	4.3192	4.8095
H8	1.0861	2.1181	2.7222	3.4940	3.8247	3.8247	1.8472		2.3053	3.6888	4.1463	4.1463	4.5182	3.6941	4.5409	4.5182	3.6941	4.5409
H9	2.5460	2.1303	1.0978	3.5032	2.1580	2.1580	3.6318	2.3053		4.2890	3.8583	3.8583	2.4784	2.5126	3.0756	2.4784	2.5126	3.0756
H10	2.6033	2.1624	3.5325	1.0941	4.1233	4.1233	2.3748	3.6888	4.2890		1.7750	1.7750	5.1789	4.2335	3.8839	5.1789	4.2335	3.8839
H11	3.2139	2.1697	2.8896	1.0969	3.5499	2.8462	3.4882	4.1463	3.8583	1.7750		1.7695	4.4259	4.1092	3.1475	3.8779	3.0317	2.3081
H12	3.2139	2.1697	2.8896	1.0969	2.8462	3.5499	3.4882	4.1463	3.8583	1.7750	1.7695		3.8779	3.0317	2.3081	4.4259	4.1092	3.1475
H13	4.4425	3.4910	2.1841	4.1671	1.0962	2.7828	5.4215	4.5182	2.4784	5.1789	4.4259	3.8779		1.7794	1.7737	2.5719	3.7882	3.1309
H14	3.4996	2.7673	2.1903	3.4363	1.0952	3.5016	4.3192	3.6941	2.5126	4.2335	4.1092	3.0317	1.7794		1.7795	3.7882	4.3486	3.7974
H15	4.0475	2.8425	2.1915	2.8759	1.0955	2.7898	4.8095	4.5409	3.0756	3.8839	3.1475	2.3081	1.7737	1.7795		3.1309	3.7974	2.5880
H16	4.4425	3.4910	2.1841	4.1671	2.7828	1.0962	5.4215	4.5182	2.4784	5.1789	3.8779	4.4259	2.5719	3.7882	3.1309		1.7794	1.7737
H17	3.4996	2.7673	2.1903	3.4363	3.5016	1.0952	4.3192	3.6941	2.5126	4.2335	3.0317	4.1092	3.7882	4.3486	3.7974	1.7794		1.7795
H18	4.0475	2.8425	2.1915	2.8759	2.7898	1.0955	4.8095	4.5409	3.0756	3.8839	2.3081	3.1475	3.1309	3.7974	2.5880	1.7737	1.7795

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	121.083	C1	C2	C4	121.408
C2	C1	H7	121.842	C2	C1	H8	121.649
C2	C3	C5	111.531	C2	C3	C6	111.531
C2	C3	H9	107.271	C2	C4	H10	110.639
C2	C4	H11	111.059	C2	C4	H12	111.059
C3	C2	C4	117.509	C3	C5	H13	110.109
C3	C5	H14	110.653	C3	C5	H15	110.736
C3	C6	H16	110.109	C3	C6	H17	110.653
C3	C6	H18	110.736	C5	C3	C6	110.340
C5	C3	H9	107.995	C6	C3	H9	107.995
H7	C1	H8	116.509	H10	C4	H11	108.213
H10	C4	H12	108.213	H11	C4	H12	107.530
H13	C5	H14	108.578	H13	C5	H15	108.053
H14	C5	H15	108.638	H16	C6	H17	108.578
H16	C6	H18	108.053	H17	C6	H18	108.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.381
2	C	0.077
3	C	-0.303
4	C	-0.604
5	C	-0.527
6	C	-0.527
7	H	0.172
8	H	0.172
9	H	0.195
10	H	0.197
11	H	0.202
12	H	0.202
13	H	0.186
14	H	0.193
15	H	0.185
16	H	0.186
17	H	0.193
18	H	0.185

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

	x	y	z	Total
	0.290	0.366	0.000	0.467
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.662	-0.583	0.000
y	-0.583	-39.326	0.000
z	0.000	0.000	-41.425

Traceless
	x	y	z
x	1.713	-0.583	0.000
y	-0.583	0.718	0.000
z	0.000	0.000	-2.431

Polar
3z²-r²	-4.861
x²-y²	0.663
xy	-0.583
xz	0.000
yz	0.000

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

	x	y	z
x	9.063	0.784	0.000
y	0.784	10.406	0.000
z	0.000	0.000	7.000

<r²> (average value of r²) Å²

<r²>	191.743
(<r²>)^1/2	13.847

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

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

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