CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-235.393445
Energy at 298.15K	-235.405830
HF Energy	-235.207902
Nuclear repulsion energy	242.279177

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3253	27.41
2	A'	3169	3169	12.79
3	A'	3145	3145	39.69
4	A'	3141	3141	17.68
5	A'	3135	3135	88.96
6	A'	3060	3060	31.43
7	A'	3054	3054	11.01
8	A'	3041	3041	21.27
9	A'	1721	1721	11.08
10	A'	1572	1572	9.83
11	A'	1569	1569	6.68
12	A'	1558	1558	10.03
13	A'	1508	1508	0.48
14	A'	1480	1480	4.73
15	A'	1472	1472	8.73
16	A'	1390	1390	4.27
17	A'	1339	1339	0.62
18	A'	1232	1232	2.89
19	A'	1152	1152	13.20
20	A'	1051	1051	1.53
21	A'	988	988	0.43
22	A'	914	914	1.33
23	A'	737	737	1.04
24	A'	537	537	1.39
25	A'	453	453	0.62
26	A'	340	340	0.25
27	A'	283	283	0.34
28	A'	256	256	0.14
29	A"	3139	3139	19.22
30	A"	3130	3130	4.79
31	A"	3116	3116	28.93
32	A"	3055	3055	27.49
33	A"	1562	1562	0.13
34	A"	1553	1553	0.94
35	A"	1542	1542	10.33
36	A"	1458	1458	5.14
37	A"	1389	1389	2.73
38	A"	1156	1156	1.85
39	A"	1110	1110	2.45
40	A"	998	998	0.10
41	A"	967	967	4.19
42	A"	949	949	46.37
43	A"	754	754	0.53
44	A"	567	567	7.51
45	A"	263	263	0.06
46	A"	217	217	0.39
47	A"	163	163	0.19
48	A"	39	39	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36837.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36837.0 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 B2PLYP/6-31G

A	B	C
0.14592	0.08208	0.08127

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.959	-1.829	0.000
C2	-0.064	-0.824	0.000
C3	-0.520	0.635	0.000
C4	1.428	-1.100	0.000
C5	-0.064	1.386	1.272
C6	-0.064	1.386	-1.272
H7	-0.653	-2.872	0.000
H8	-2.029	-1.642	0.000
H9	-1.620	0.623	0.000
H10	1.624	-2.176	0.000
H11	1.917	-0.669	-0.882
H12	1.917	-0.669	0.882
H13	-0.488	2.397	1.290
H14	-0.390	0.861	2.176
H15	1.028	1.483	1.307
H16	-0.488	2.397	-1.290
H17	-0.390	0.861	-2.176
H18	1.028	1.483	-1.307

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3463	2.5029	2.4962	3.5723	3.5723	1.0865	1.0866	2.5400	2.6060	3.2246	3.2246	4.4438	3.5064	4.0779	4.4438	3.5064	4.0779
C2	1.3463		1.5286	1.5169	2.5504	2.5504	2.1309	2.1291	2.1250	2.1623	2.1739	2.1739	3.4956	2.7712	2.8676	3.4956	2.7712	2.8676
C3	2.5029	1.5286		2.6083	1.5464	1.5464	3.5092	2.7315	1.0995	3.5352	2.9014	2.9014	2.1841	2.1914	2.1962	2.1841	2.1914	2.1962
C4	2.4962	1.5169	2.6083		3.1660	3.1660	2.7335	3.4997	3.5008	1.0943	1.0968	1.0968	4.1907	3.4472	2.9224	4.1907	3.4472	2.9224
C5	3.5723	2.5504	1.5464	3.1660		2.5440	4.4832	3.8279	2.1497	4.1422	3.5761	2.8811	1.0962	1.0954	1.0960	2.7867	3.5029	2.8019
C6	3.5723	2.5504	1.5464	3.1660	2.5440		4.4832	3.8279	2.1497	4.1422	2.8811	3.5761	2.7867	3.5029	2.8019	1.0962	1.0954	1.0960
H7	1.0865	2.1309	3.5092	2.7335	4.4832	4.4832		1.8459	3.6263	2.3807	3.4982	3.4982	5.4269	4.3285	4.8478	5.4269	4.3285	4.8478
H8	1.0866	2.1291	2.7315	3.4997	3.8279	3.8279	1.8459		2.3018	3.6920	4.1594	4.1594	4.5111	3.6992	4.5629	4.5111	3.6992	4.5629
H9	2.5400	2.1250	1.0995	3.5008	2.1497	2.1497	3.6263	2.3018		4.2843	3.8673	3.8673	2.4677	2.5104	3.0749	2.4677	2.5104	3.0749
H10	2.6060	2.1623	3.5352	1.0943	4.1422	4.1422	2.3807	3.6920	4.2843		1.7709	1.7709	5.1999	4.2442	3.9315	5.1999	4.2442	3.9315
H11	3.2246	2.1739	2.9014	1.0968	3.5761	2.8811	3.4982	4.1594	3.8673	1.7709		1.7641	4.4615	4.1249	3.1962	3.9182	3.0558	2.3675
H12	3.2246	2.1739	2.9014	1.0968	2.8811	3.5761	3.4982	4.1594	3.8673	1.7709	1.7641		3.9182	3.0558	2.3675	4.4615	4.1249	3.1962
H13	4.4438	3.4956	2.1841	4.1907	1.0962	2.7867	5.4269	4.5111	2.4677	5.1999	4.4615	3.9182		1.7758	1.7699	2.5802	3.7923	3.1427
H14	3.5064	2.7712	2.1914	3.4472	1.0954	3.5029	4.3285	3.6992	2.5104	4.2442	4.1249	3.0558	1.7758		1.7755	3.7923	4.3516	3.8114
H15	4.0779	2.8676	2.1962	2.9224	1.0960	2.8019	4.8478	4.5629	3.0749	3.9315	3.1962	2.3675	1.7699	1.7755		3.1427	3.8114	2.6138
H16	4.4438	3.4956	2.1841	4.1907	2.7867	1.0962	5.4269	4.5111	2.4677	5.1999	3.9182	4.4615	2.5802	3.7923	3.1427		1.7758	1.7699
H17	3.5064	2.7712	2.1914	3.4472	3.5029	1.0954	4.3285	3.6992	2.5104	4.2442	3.0558	4.1249	3.7923	4.3516	3.8114	1.7758		1.7755
H18	4.0779	2.8676	2.1962	2.9224	2.8019	1.0960	4.8478	4.5629	3.0749	3.9315	2.3675	3.1962	3.1427	3.8114	2.6138	1.7699	1.7755

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	120.932	C1	C2	C4	121.229
C2	C1	H7	121.945	C2	C1	H8	121.754
C2	C3	C5	112.073	C2	C3	C6	112.073
C2	C3	H9	106.773	C2	C4	H10	110.768
C2	C4	H11	111.552	C2	C4	H12	111.552
C3	C2	C4	117.839	C3	C5	H13	110.323
C3	C5	H14	110.945	C3	C5	H15	111.288
C3	C6	H16	110.323	C3	C6	H17	110.945
C3	C6	H18	111.288	C5	C3	C6	110.683
C5	C3	H9	107.472	C6	C3	H9	107.472
H7	C1	H8	116.302	H10	C4	H11	107.851
H10	C4	H12	107.851	H11	C4	H12	107.077
H13	C5	H14	108.253	H13	C5	H15	107.677
H14	C5	H15	108.235	H16	C6	H17	108.253
H16	C6	H18	107.677	H17	C6	H18	108.235

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.352
2	C	0.182
3	C	-0.177
4	C	-0.478
5	C	-0.403
6	C	-0.403
7	H	0.120
8	H	0.122
9	H	0.132
10	H	0.145
11	H	0.149
12	H	0.149
13	H	0.134
14	H	0.140
15	H	0.133
16	H	0.134
17	H	0.140
18	H	0.133

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

	x	y	z	Total
	0.289	0.368	0.000	0.468
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.366	-0.624	0.000
y	-0.624	-40.036	0.000
z	0.000	0.000	-41.706

Traceless
	x	y	z
x	1.505	-0.624	0.000
y	-0.624	0.500	0.000
z	0.000	0.000	-2.005

Polar
3z²-r²	-4.011
x²-y²	0.670
xy	-0.624
xz	0.000
yz	0.000

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

	x	y	z
x	9.435	0.807	0.000
y	0.807	10.694	0.000
z	0.000	0.000	7.351

<r²> (average value of r²) Å²

<r²>	193.128
(<r²>)^1/2	13.897

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

using model chemistry: B2PLYP/6-31G

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: B2PLYP/6-31G

States and conformations

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