CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-234.421426
Energy at 298.15K
HF Energy	-234.421426
Nuclear repulsion energy	244.447636

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3113	17.44
2	A'	3172	3035	8.05
3	A'	3161	3024	23.53
4	A'	3156	3019	12.53
5	A'	3149	3012	66.04
6	A'	3083	2950	6.29
7	A'	3075	2942	25.20
8	A'	3068	2935	6.75
9	A'	1744	1668	13.35
10	A'	1573	1505	13.21
11	A'	1570	1502	10.30
12	A'	1553	1486	14.56
13	A'	1500	1435	0.54
14	A'	1462	1399	10.98
15	A'	1448	1385	14.64
16	A'	1370	1311	2.90
17	A'	1327	1269	0.60
18	A'	1218	1165	3.33
19	A'	1143	1094	19.55
20	A'	1045	1000	2.10
21	A'	978	936	0.71
22	A'	908	869	2.07
23	A'	739	707	1.42
24	A'	519	496	2.24
25	A'	440	421	0.42
26	A'	330	316	0.31
27	A'	296	284	0.14
28	A'	263	251	0.37
29	A"	3155	3018	14.22
30	A"	3145	3009	1.18
31	A"	3125	2990	21.12
32	A"	3071	2938	17.14
33	A"	1566	1498	1.32
34	A"	1551	1484	1.35
35	A"	1540	1474	12.67
36	A"	1441	1379	11.16
37	A"	1369	1309	1.45
38	A"	1144	1094	1.57
39	A"	1098	1050	4.77
40	A"	992	949	0.35
41	A"	966	924	16.31
42	A"	954	913	39.29
43	A"	753	721	0.70
44	A"	554	530	9.96
45	A"	296	283	0.04
46	A"	208	199	0.81
47	A"	175	167	0.43
48	A"	21i	20i	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36812.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35218.1 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 B1B95/3-21G

A	B	C
0.14834	0.08430	0.08326

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.756	-1.069	0.000
C2	-0.489	-0.660	0.000
C3	-0.138	0.816	0.000
C4	0.661	-1.635	0.000
C5	0.661	1.193	1.259
C6	0.661	1.193	-1.259
H7	-2.015	-2.122	0.000
H8	-2.579	-0.364	0.000
H9	-1.077	1.380	0.000
H10	0.295	-2.664	0.000
H11	1.292	-1.495	-0.884
H12	1.292	-1.495	0.884
H13	0.846	2.271	1.281
H14	0.116	0.912	2.163
H15	1.629	0.684	1.261
H16	0.846	2.271	-1.281
H17	0.116	0.912	-2.163
H18	1.629	0.684	-1.261

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3312	2.4847	2.4827	3.5422	3.5422	1.0841	1.0842	2.5420	2.5980	3.2019	3.2019	4.4236	3.4802	4.0156	4.4236	3.4802	4.0156
C2	1.3312		1.5171	1.5088	2.5182	2.5182	2.1137	2.1106	2.1231	2.1524	2.1569	2.1569	3.4658	2.7420	2.8080	3.4658	2.7420	2.8080
C3	2.4847	1.5171		2.5787	1.5382	1.5382	3.4869	2.7115	1.0959	3.5070	2.8581	2.8581	2.1737	2.1804	2.1753	2.1737	2.1804	2.1753
C4	2.4827	1.5088	2.5787		3.0960	3.0960	2.7207	3.4811	3.4812	1.0918	1.0946	1.0946	4.1151	3.3868	2.8120	4.1151	3.3868	2.8120
C5	3.5422	2.5182	1.5382	3.0960		2.5181	4.4429	3.8092	2.1550	4.0737	3.4950	2.7867	1.0939	1.0928	1.0937	2.7654	3.4770	2.7475
C6	3.5422	2.5182	1.5382	3.0960	2.5181		4.4429	3.8092	2.1550	4.0737	2.7867	3.4950	2.7654	3.4770	2.7475	1.0939	1.0928	1.0937
H7	1.0841	2.1137	3.4869	2.7207	4.4429	4.4429		1.8463	3.6258	2.3734	3.4804	3.4804	5.3969	4.2932	4.7696	5.3969	4.2932	4.7696
H8	1.0842	2.1106	2.7115	3.4811	3.8092	3.8092	1.8463		2.3016	3.6814	4.1288	4.1288	4.5071	3.6841	4.5167	4.5071	3.6841	4.5167
H9	2.5420	2.1231	1.0959	3.4812	2.1550	2.1550	3.6258	2.3016		4.2709	3.8294	3.8294	2.4765	2.5146	3.0664	2.4765	2.5146	3.0664
H10	2.5980	2.1524	3.5070	1.0918	4.0737	4.0737	2.3734	3.6814	4.2709		1.7720	1.7720	5.1280	4.1838	3.8182	5.1280	4.1838	3.8182
H11	3.2019	2.1569	2.8581	1.0946	3.4950	2.7867	3.4804	4.1288	3.8294	1.7720		1.7672	4.3667	4.0577	3.0763	3.8133	2.9697	2.2372
H12	3.2019	2.1569	2.8581	1.0946	2.7867	3.4950	3.4804	4.1288	3.8294	1.7720	1.7672		3.8133	2.9697	2.2372	4.3667	4.0577	3.0763
H13	4.4236	3.4658	2.1737	4.1151	1.0939	2.7654	5.3969	4.5071	2.4765	5.1280	4.3667	3.8133		1.7769	1.7699	2.5618	3.7738	3.0977
H14	3.4802	2.7420	2.1804	3.3868	1.0928	3.4770	4.2932	3.6841	2.5146	4.1838	4.0577	2.9697	1.7769		1.7767	3.7738	4.3269	3.7513
H15	4.0156	2.8080	2.1753	2.8120	1.0937	2.7475	4.7696	4.5167	3.0664	3.8182	3.0763	2.2372	1.7699	1.7767		3.0977	3.7513	2.5228
H16	4.4236	3.4658	2.1737	4.1151	2.7654	1.0939	5.3969	4.5071	2.4765	5.1280	3.8133	4.3667	2.5618	3.7738	3.0977		1.7769	1.7699
H17	3.4802	2.7420	2.1804	3.3868	3.4770	1.0928	4.2932	3.6841	2.5146	4.1838	2.9697	4.0577	3.7738	4.3269	3.7513	1.7769		1.7767
H18	4.0156	2.8080	2.1753	2.8120	2.7475	1.0937	4.7696	4.5167	3.0664	3.8182	2.2372	3.0763	3.0977	3.7513	2.5228	1.7699	1.7767

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	121.321	C1	C2	C4	121.774
C2	C1	H7	121.781	C2	C1	H8	121.473
C2	C3	C5	111.015	C2	C3	C6	111.015
C2	C3	H9	107.592	C2	C4	H10	110.701
C2	C4	H11	110.894	C2	C4	H12	110.894
C3	C2	C4	116.905	C3	C5	H13	110.205
C3	C5	H14	110.802	C3	C5	H15	110.344
C3	C6	H16	110.205	C3	C6	H17	110.802
C3	C6	H18	110.344	C5	C3	C6	109.876
C5	C3	H9	108.627	C6	C3	H9	108.627
H7	C1	H8	116.746	H10	C4	H11	108.292
H10	C4	H12	108.292	H11	C4	H12	107.655
H13	C5	H14	108.703	H13	C5	H15	108.016
H14	C5	H15	108.699	H16	C6	H17	108.703
H16	C6	H18	108.016	H17	C6	H18	108.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.408
2	C	0.050
3	C	-0.354
4	C	-0.646
5	C	-0.572
6	C	-0.572
7	H	0.191
8	H	0.192
9	H	0.220
10	H	0.217
11	H	0.220
12	H	0.220
13	H	0.206
14	H	0.214
15	H	0.201
16	H	0.206
17	H	0.214
18	H	0.201

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

	x	y	z	Total
	0.435	0.166	0.000	0.466
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.037	-0.533	0.000
y	-0.533	-38.249	0.000
z	0.000	0.000	-41.248

Traceless
	x	y	z
x	0.711	-0.533	0.000
y	-0.533	1.894	0.000
z	0.000	0.000	-2.605

Polar
3z²-r²	-5.211
x²-y²	-0.789
xy	-0.533
xz	0.000
yz	0.000

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

	x	y	z
x	10.082	0.958	0.000
y	0.958	9.293	0.000
z	0.000	0.000	6.968

<r²> (average value of r²) Å²

<r²>	188.699
(<r²>)^1/2	13.737

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

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

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