CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-234.575169
Energy at 298.15K	-234.587513
HF Energy	-234.575169
Nuclear repulsion energy	242.764042

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 B3LYPultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3110	19.89
2	A'	3146	3036	9.64
3	A'	3125	3015	27.69
4	A'	3120	3010	25.94
5	A'	3113	3003	61.44
6	A'	3051	2944	16.58
7	A'	3049	2942	14.01
8	A'	3044	2937	11.38
9	A'	1720	1659	12.11
10	A'	1575	1520	10.98
11	A'	1572	1517	7.40
12	A'	1559	1504	11.68
13	A'	1503	1451	0.22
14	A'	1467	1415	6.91
15	A'	1455	1404	9.78
16	A'	1379	1330	3.82
17	A'	1309	1263	0.69
18	A'	1215	1172	3.87
19	A'	1145	1105	17.44
20	A'	1050	1013	2.01
21	A'	962	928	0.65
22	A'	891	859	1.66
23	A'	722	697	1.22
24	A'	522	503	1.87
25	A'	450	434	0.44
26	A'	334	322	0.33
27	A'	284	274	0.32
28	A'	254	246	0.16
29	A"	3118	3008	14.97
30	A"	3107	2998	5.05
31	A"	3091	2983	22.40
32	A"	3045	2939	19.33
33	A"	1566	1511	0.69
34	A"	1555	1500	0.79
35	A"	1545	1491	10.44
36	A"	1445	1394	6.96
37	A"	1371	1323	2.08
38	A"	1134	1094	1.03
39	A"	1097	1058	5.03
40	A"	985	951	1.16
41	A"	960	927	5.88
42	A"	944	911	43.99
43	A"	749	722	0.55
44	A"	556	536	8.82
45	A"	267	257	0.11
46	A"	214	207	0.64
47	A"	168	162	0.28
48	A"	38	37	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36594.3 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35309.8 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 B3LYPultrafine/3-21G

A	B	C
0.14626	0.08267	0.08186

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

Geometric Data calculated at B3LYPultrafine/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	-0.537	0.629	0.000
C4	1.431	-1.077	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	-1.657	0.000
H9	-1.634	0.616	0.000
H10	1.642	-2.150	0.000
H11	1.905	-0.634	-0.885
H12	1.905	-0.634	0.885
H13	-0.480	2.394	1.285
H14	-0.398	0.855	2.174
H15	1.026	1.458	1.294
H16	-0.480	2.394	-1.285
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		1.3357	2.4957	2.4916	3.5640	3.5640	1.0860	1.0861	2.5452	2.6043	3.2141	3.2141	4.4424	3.4998	4.0474	4.4424	3.4998	4.0474
C2	1.3357		1.5285	1.5188	2.5445	2.5445	2.1199	2.1182	2.1299	2.1624	2.1693	2.1693	3.4908	2.7674	2.8425	3.4908	2.7674	2.8425
C3	2.4957	1.5285		2.6047	1.5492	1.5492	3.5012	2.7222	1.0979	3.5320	2.8882	2.8882	2.1839	2.1903	2.1917	2.1839	2.1903	2.1917
C4	2.4916	1.5188	2.6047		3.1450	3.1450	2.7267	3.4943	3.5024	1.0941	1.0969	1.0969	4.1657	3.4358	2.8747	4.1657	3.4358	2.8747
C5	3.5640	2.5445	1.5492	3.1450		2.5432	4.4706	3.8247	2.1582	4.1222	3.5481	2.8441	1.0963	1.0952	1.0956	2.7820	3.5012	2.7897
C6	3.5640	2.5445	1.5492	3.1450	2.5432		4.4706	3.8247	2.1582	4.1222	2.8441	3.5481	2.7820	3.5012	2.7897	1.0963	1.0952	1.0956
H7	1.0860	2.1199	3.5012	2.7267	4.4706	4.4706		1.8471	3.6310	2.3762	3.4890	3.4890	5.4213	4.3194	4.8092	5.4213	4.3194	4.8092
H8	1.0861	2.1182	2.7222	3.4943	3.8247	3.8247	1.8471		2.3047	3.6898	4.1463	4.1463	4.5184	3.6944	4.5411	4.5184	3.6944	4.5411
H9	2.5452	2.1299	1.0979	3.5024	2.1582	2.1582	3.6310	2.3047		4.2886	3.8569	3.8569	2.4790	2.5127	3.0761	2.4790	2.5127	3.0761
H10	2.6043	2.1624	3.5320	1.0941	4.1222	4.1222	2.3762	3.6898	4.2886		1.7752	1.7752	5.1777	4.2332	3.8825	5.1777	4.2332	3.8825
H11	3.2141	2.1693	2.8882	1.0969	3.5481	2.8441	3.4890	4.1463	3.8569	1.7752		1.7694	4.4236	4.1082	3.1458	3.8755	3.0304	2.3057
H12	3.2141	2.1693	2.8882	1.0969	2.8441	3.5481	3.4890	4.1463	3.8569	1.7752	1.7694		3.8755	3.0304	2.3057	4.4236	4.1082	3.1458
H13	4.4424	3.4908	2.1839	4.1657	1.0963	2.7820	5.4213	4.5184	2.4790	5.1777	4.4236	3.8755		1.7794	1.7735	2.5707	3.7875	3.1303
H14	3.4998	2.7674	2.1903	3.4358	1.0952	3.5012	4.3194	3.6944	2.5127	4.2332	4.1082	3.0304	1.7794		1.7794	3.7875	4.3485	3.7975
H15	4.0474	2.8425	2.1917	2.8747	1.0956	2.7897	4.8092	4.5411	3.0761	3.8825	3.1458	2.3057	1.7735	1.7794		3.1303	3.7975	2.5882
H16	4.4424	3.4908	2.1839	4.1657	2.7820	1.0963	5.4213	4.5184	2.4790	5.1777	3.8755	4.4236	2.5707	3.7875	3.1303		1.7794	1.7735
H17	3.4998	2.7674	2.1903	3.4358	3.5012	1.0952	4.3194	3.6944	2.5127	4.2332	3.0304	4.1082	3.7875	4.3485	3.7975	1.7794		1.7794
H18	4.0474	2.8425	2.1917	2.8747	2.7897	1.0956	4.8092	4.5411	3.0761	3.8825	2.3057	3.1458	3.1303	3.7975	2.5882	1.7735	1.7794

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	121.078	C1	C2	C4	121.454
C2	C1	H7	121.836	C2	C1	H8	121.661
C2	C3	C5	111.527	C2	C3	C6	111.527
C2	C3	H9	107.241	C2	C4	H10	110.654
C2	C4	H11	111.039	C2	C4	H12	111.039
C3	C2	C4	117.468	C3	C5	H13	110.106
C3	C5	H14	110.668	C3	C5	H15	110.762
C3	C6	H16	110.106	C3	C6	H17	110.668
C3	C6	H18	110.762	C5	C3	C6	110.327
C5	C3	H9	108.021	C6	C3	H9	108.021
H7	C1	H8	116.503	H10	C4	H11	108.233
H10	C4	H12	108.233	H11	C4	H12	107.518
H13	C5	H14	108.578	H13	C5	H15	108.025
H14	C5	H15	108.626	H16	C6	H17	108.578
H16	C6	H18	108.025	H17	C6	H18	108.626

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.381
2	C	0.078
3	C	-0.304
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
	0.291	0.367	0.000	0.468
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.663	-0.579	0.000
y	-0.579	-39.328	0.000
z	0.000	0.000	-41.424

Traceless
	x	y	z
x	1.713	-0.579	0.000
y	-0.579	0.716	0.000
z	0.000	0.000	-2.429

Polar
3z²-r²	-4.858
x²-y²	0.665
xy	-0.579
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	0.785	0.000
y	0.785	10.406	0.000
z	0.000	0.000	6.999

<r²> (average value of r²) Å²

<r²>	191.695
(<r²>)^1/2	13.845

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/3-21G

States and conformations

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