CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-235.567814
Energy at 298.15K	-235.580113
HF Energy	-235.285525
Nuclear repulsion energy	242.824727

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3114	18.77
2	A'	3157	3024	12.25
3	A'	3149	3016	19.28
4	A'	3140	3007	28.13
5	A'	3133	3000	68.66
6	A'	3057	2928	17.88
7	A'	3052	2923	27.27
8	A'	3051	2922	12.32
9	A'	1715	1642	13.13
10	A'	1501	1438	6.37
11	A'	1493	1430	6.31
12	A'	1481	1418	11.58
13	A'	1444	1383	0.99
14	A'	1411	1352	1.66
15	A'	1404	1345	5.01
16	A'	1341	1284	4.02
17	A'	1314	1258	0.41
18	A'	1191	1141	2.17
19	A'	1111	1064	9.44
20	A'	1004	962	1.72
21	A'	974	933	0.56
22	A'	913	874	1.48
23	A'	739	708	1.03
24	A'	521	499	1.02
25	A'	439	421	0.96
26	A'	331	317	0.17
27	A'	279	267	0.50
28	A'	260	249	0.05
29	A"	3138	3005	14.88
30	A"	3129	2996	4.11
31	A"	3117	2985	20.90
32	A"	3050	2921	25.20
33	A"	1485	1422	0.16
34	A"	1476	1413	0.60
35	A"	1464	1402	7.74
36	A"	1390	1332	3.71
37	A"	1345	1288	3.21
38	A"	1137	1088	2.63
39	A"	1060	1015	0.13
40	A"	969	928	0.16
41	A"	929	889	2.56
42	A"	916	878	30.25
43	A"	742	710	0.52
44	A"	552	529	7.16
45	A"	261	250	0.04
46	A"	215	206	0.33
47	A"	170	163	0.19
48	A"	41	39	0.15

Unscaled Zero Point Vibrational Energy (zpe) 36220.5 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 34688.4 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/cc-pVDZ

A	B	C
0.14691	0.08273	0.08181

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.959	-1.821	0.000
C2	-0.063	-0.819	0.000
C3	-0.518	0.633	0.000
C4	1.421	-1.099	0.000
C5	-0.063	1.380	1.265
C6	-0.063	1.380	-1.265
H7	-0.644	-2.868	0.000
H8	-2.034	-1.623	0.000
H9	-1.622	0.619	0.000
H10	1.619	-2.180	0.000
H11	1.914	-0.663	-0.885
H12	1.914	-0.663	0.885
H13	-0.486	2.397	1.284
H14	-0.390	0.856	2.176
H15	1.034	1.478	1.302
H16	-0.486	2.397	-1.284
H17	-0.390	0.856	-2.176
H18	1.034	1.478	-1.302

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3441	2.4934	2.4873	3.5564	3.5564	1.0930	1.0930	2.5286	2.6027	3.2213	3.2213	4.4346	3.4963	4.0689	4.4346	3.4963	4.0689
C2	1.3441		1.5217	1.5101	2.5366	2.5366	2.1298	2.1281	2.1208	2.1634	2.1715	2.1715	3.4887	2.7653	2.8599	3.4887	2.7653	2.8599
C3	2.4934	1.5217		2.5995	1.5375	1.5375	3.5032	2.7173	1.1037	3.5323	2.8942	2.8942	2.1822	2.1911	2.1953	2.1822	2.1911	2.1953
C4	2.4873	1.5101	2.5995		3.1532	3.1532	2.7199	3.4943	3.4939	1.0992	1.1023	1.1023	4.1836	3.4399	2.9132	4.1836	3.4399	2.9132
C5	3.5564	2.5366	1.5375	3.1532		2.5291	4.4700	3.8073	2.1464	4.1349	3.5637	2.8680	1.1017	1.1010	1.1019	2.7765	3.4955	2.7931
C6	3.5564	2.5366	1.5375	3.1532	2.5291		4.4700	3.8073	2.1464	4.1349	2.8680	3.5637	2.7765	3.4955	2.7931	1.1017	1.1010	1.1019
H7	1.0930	2.1298	3.5032	2.7199	4.4700	4.4700		1.8659	3.6214	2.3659	3.4914	3.4914	5.4217	4.3204	4.8380	5.4217	4.3204	4.8380
H8	1.0930	2.1281	2.7173	3.4943	3.8073	3.8073	1.8659		2.2790	3.6950	4.1577	4.1577	4.4945	3.6848	4.5521	4.4945	3.6848	4.5521
H9	2.5286	2.1208	1.1037	3.4939	2.1464	2.1464	3.6214	2.2790		4.2819	3.8634	3.8634	2.4699	2.5116	3.0800	2.4699	2.5116	3.0800
H10	2.6027	2.1634	3.5323	1.0992	4.1349	4.1349	2.3659	3.6950	4.2819		1.7803	1.7803	5.1985	4.2407	3.9270	5.1985	4.2407	3.9270
H11	3.2213	2.1715	2.8942	1.1023	3.5637	2.8680	3.4914	4.1577	3.8634	1.7803		1.7692	4.4525	4.1208	3.1849	3.9091	3.0466	2.3528
H12	3.2213	2.1715	2.8942	1.1023	2.8680	3.5637	3.4914	4.1577	3.8634	1.7803	1.7692		3.9091	3.0466	2.3528	4.4525	4.1208	3.1849
H13	4.4346	3.4887	2.1822	4.1836	1.1017	2.7765	5.4217	4.4945	2.4699	5.1985	4.4525	3.9091		1.7833	1.7756	2.5681	3.7890	3.1371
H14	3.4963	2.7653	2.1911	3.4399	1.1010	3.4955	4.3204	3.6848	2.5116	4.2407	4.1208	3.0466	1.7833		1.7828	3.7890	4.3519	3.8096
H15	4.0689	2.8599	2.1953	2.9132	1.1019	2.7931	4.8380	4.5521	3.0800	3.9270	3.1849	2.3528	1.7756	1.7828		3.1371	3.8096	2.6046
H16	4.4346	3.4887	2.1822	4.1836	2.7765	1.1017	5.4217	4.4945	2.4699	5.1985	3.9091	4.4525	2.5681	3.7890	3.1371		1.7833	1.7756
H17	3.4963	2.7653	2.1911	3.4399	3.4955	1.1010	4.3204	3.6848	2.5116	4.2407	3.0466	4.1208	3.7890	4.3519	3.8096	1.7833		1.7828
H18	4.0689	2.8599	2.1953	2.9132	2.7931	1.1019	4.8380	4.5521	3.0800	3.9270	2.3528	3.1849	3.1371	3.8096	2.6046	1.7756	1.7828

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	120.803	C1	C2	C4	121.142
C2	C1	H7	121.485	C2	C1	H8	121.319
C2	C3	C5	112.026	C2	C3	C6	112.026
C2	C3	H9	106.679	C2	C4	H10	111.032
C2	C4	H11	111.493	C2	C4	H12	111.493
C3	C2	C4	118.055	C3	C5	H13	110.459
C3	C5	H14	111.210	C3	C5	H15	111.490
C3	C6	H16	110.459	C3	C6	H17	111.210
C3	C6	H18	111.490	C5	C3	C6	110.665
C5	C3	H9	107.580	C6	C3	H9	107.580
H7	C1	H8	117.196	H10	C4	H11	107.938
H10	C4	H12	107.938	H11	C4	H12	106.745
H13	C5	H14	108.113	H13	C5	H15	107.362
H14	C5	H15	108.053	H16	C6	H17	108.113
H16	C6	H18	107.362	H17	C6	H18	108.053

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.022
2	C	-0.205
3	C	-0.106
4	C	0.036
5	C	0.003
6	C	0.003
7	H	0.009
8	H	0.009
9	H	-0.009
10	H	0.023
11	H	0.037
12	H	0.037
13	H	0.021
14	H	0.026
15	H	0.023
16	H	0.021
17	H	0.026
18	H	0.023

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

	x	y	z	Total
	0.280	0.370	0.000	0.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.521	-0.663	0.000
y	-0.663	-40.190	0.000
z	0.000	0.000	-41.876

Traceless
	x	y	z
x	1.511	-0.663	0.000
y	-0.663	0.509	0.000
z	0.000	0.000	-2.020

Polar
3z²-r²	-4.041
x²-y²	0.668
xy	-0.663
xz	0.000
yz	0.000

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

	x	y	z
x	10.164	0.776	0.000
y	0.776	11.458	0.000
z	0.000	0.000	8.221

<r²> (average value of r²) Å²

<r²>	192.196
(<r²>)^1/2	13.863

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

using model chemistry: B2PLYP/cc-pVDZ

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/cc-pVDZ

States and conformations

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