CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-235.857645
Energy at 298.15K	-235.869902
HF Energy	-235.857645
Nuclear repulsion energy	242.562770

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3121	20.63
2	A'	3128	3034	11.00
3	A'	3116	3023	20.44
4	A'	3105	3011	30.74
5	A'	3098	3005	72.80
6	A'	3029	2938	27.35
7	A'	3023	2933	4.21
8	A'	3022	2931	27.04
9	A'	1716	1664	16.54
10	A'	1484	1440	5.23
11	A'	1476	1431	6.96
12	A'	1465	1421	12.12
13	A'	1429	1386	0.57
14	A'	1399	1358	1.44
15	A'	1392	1350	5.10
16	A'	1330	1291	4.22
17	A'	1299	1260	0.34
18	A'	1179	1143	2.51
19	A'	1104	1071	10.56
20	A'	999	969	1.87
21	A'	962	933	0.79
22	A'	901	874	1.54
23	A'	732	710	1.12
24	A'	520	504	1.03
25	A'	442	429	1.01
26	A'	330	320	0.16
27	A'	278	269	0.54
28	A'	252	245	0.08
29	A"	3103	3010	18.42
30	A"	3092	3000	1.33
31	A"	3077	2985	23.04
32	A"	3023	2932	25.46
33	A"	1467	1423	0.18
34	A"	1458	1415	0.50
35	A"	1447	1403	7.49
36	A"	1378	1337	3.13
37	A"	1334	1294	3.89
38	A"	1121	1087	2.55
39	A"	1051	1020	0.53
40	A"	959	930	0.10
41	A"	924	896	9.54
42	A"	917	890	22.07
43	A"	735	713	0.50
44	A"	552	535	7.05
45	A"	255	248	0.04
46	A"	213	207	0.33
47	A"	173	168	0.19
48	A"	41	40	0.16

Unscaled Zero Point Vibrational Energy (zpe) 35872.9 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 34796.7 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/cc-pVDZ

A	B	C
0.14662	0.08242	0.08162

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.960	-1.819	0.000
C2	-0.063	-0.823	0.000
C3	-0.515	0.633	0.000
C4	1.421	-1.106	0.000
C5	-0.063	1.383	1.267
C6	-0.063	1.383	-1.267
H7	-0.651	-2.868	0.000
H8	-2.035	-1.620	0.000
H9	-1.619	0.619	0.000
H10	1.620	-2.187	0.000
H11	1.917	-0.670	-0.884
H12	1.917	-0.670	0.884
H13	-0.489	2.399	1.286
H14	-0.391	0.859	2.180
H15	1.034	1.487	1.311
H16	-0.489	2.399	-1.286
H17	-0.391	0.859	-2.180
H18	1.034	1.487	-1.311

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3403	2.4924	2.4848	3.5582	3.5582	1.0937	1.0938	2.5255	2.6056	3.2210	3.2210	4.4353	3.4996	4.0768	4.4353	3.4996	4.0768
C2	1.3403		1.5245	1.5104	2.5436	2.5436	2.1281	2.1270	2.1210	2.1665	2.1735	2.1735	3.4956	2.7726	2.8732	3.4956	2.7726	2.8732
C3	2.4924	1.5245		2.6018	1.5398	1.5398	3.5041	2.7180	1.1042	3.5372	2.8967	2.8967	2.1851	2.1947	2.2011	2.1851	2.1947	2.2011
C4	2.4848	1.5104	2.6018		3.1622	3.1622	2.7195	3.4937	3.4945	1.0998	1.1035	1.1035	4.1938	3.4487	2.9305	4.1938	3.4487	2.9305
C5	3.5582	2.5436	1.5398	3.1622		2.5343	4.4745	3.8090	2.1469	4.1453	3.5722	2.8773	1.1026	1.1018	1.1029	2.7812	3.5016	2.8036
C6	3.5582	2.5436	1.5398	3.1622	2.5343		4.4745	3.8090	2.1469	4.1453	2.8773	3.5722	2.7812	3.5016	2.8036	1.1026	1.1018	1.1029
H7	1.0937	2.1281	3.5041	2.7195	4.4745	4.4745		1.8644	3.6190	2.3701	3.4934	3.4934	5.4249	4.3257	4.8498	5.4249	4.3257	4.8498
H8	1.0938	2.1270	2.7180	3.4937	3.8090	3.8090	1.8644		2.2769	3.6987	4.1593	4.1593	4.4942	3.6876	4.5592	4.4942	3.6876	4.5592
H9	2.5255	2.1210	1.1042	3.4945	2.1469	2.1469	3.6190	2.2769		4.2852	3.8654	3.8654	2.4701	2.5131	3.0835	2.4701	2.5131	3.0835
H10	2.6056	2.1665	3.5372	1.0998	4.1453	4.1453	2.3701	3.6987	4.2852		1.7812	1.7812	5.2097	4.2515	3.9446	5.2097	4.2515	3.9446
H11	3.2210	2.1735	2.8967	1.1035	3.5722	2.8773	3.4934	4.1593	3.8654	1.7812		1.7685	4.4631	4.1291	3.2012	3.9204	3.0563	2.3689
H12	3.2210	2.1735	2.8967	1.1035	2.8773	3.5722	3.4934	4.1593	3.8654	1.7812	1.7685		3.9204	3.0563	2.3689	4.4631	4.1291	3.2012
H13	4.4353	3.4956	2.1851	4.1938	1.1026	2.7812	5.4249	4.4942	2.4701	5.2097	4.4631	3.9204		1.7832	1.7758	2.5726	3.7939	3.1460
H14	3.4996	2.7726	2.1947	3.4487	1.1018	3.5016	4.3257	3.6876	2.5131	4.2515	4.1291	3.0563	1.7832		1.7830	3.7939	4.3591	3.8218
H15	4.0768	2.8732	2.2011	2.9305	1.1029	2.8036	4.8498	4.5592	3.0835	3.9446	3.2012	2.3689	1.7758	1.7830		3.1460	3.8218	2.6215
H16	4.4353	3.4956	2.1851	4.1938	2.7812	1.1026	5.4249	4.4942	2.4701	5.2097	3.9204	4.4631	2.5726	3.7939	3.1460		1.7832	1.7758
H17	3.4996	2.7726	2.1947	3.4487	3.5016	1.1018	4.3257	3.6876	2.5131	4.2515	3.0563	4.1291	3.7939	4.3591	3.8218	1.7832		1.7830
H18	4.0768	2.8732	2.2011	2.9305	2.8036	1.1029	4.8498	4.5592	3.0835	3.9446	2.3689	3.2012	3.1460	3.8218	2.6215	1.7758	1.7830

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	120.782	C1	C2	C4	121.188
C2	C1	H7	121.596	C2	C1	H8	121.478
C2	C3	C5	112.207	C2	C3	C6	112.207
C2	C3	H9	106.483	C2	C4	H10	111.229
C2	C4	H11	111.559	C2	C4	H12	111.559
C3	C2	C4	118.029	C3	C5	H13	110.477
C3	C5	H14	111.283	C3	C5	H15	111.722
C3	C6	H16	110.477	C3	C6	H17	111.283
C3	C6	H18	111.722	C5	C3	C6	110.752
C5	C3	H9	107.432	C6	C3	H9	107.432
H7	C1	H8	116.925	H10	C4	H11	107.879
H10	C4	H12	107.879	H11	C4	H12	106.510
H13	C5	H14	107.988	H13	C5	H15	107.258
H14	C5	H15	107.940	H16	C6	H17	107.988
H16	C6	H18	107.258	H17	C6	H18	107.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.031
2	C	-0.180
3	C	-0.080
4	C	0.052
5	C	0.023
6	C	0.023
7	H	-0.003
8	H	-0.003
9	H	-0.023
10	H	0.014
11	H	0.029
12	H	0.029
13	H	0.012
14	H	0.016
15	H	0.015
16	H	0.012
17	H	0.016
18	H	0.015

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

	x	y	z	Total
	0.308	0.404	0.000	0.508
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.295	-0.721	0.000
y	-0.721	-40.011	0.000
z	0.000	0.000	-41.557

Traceless
	x	y	z
x	1.489	-0.721	0.000
y	-0.721	0.416	0.000
z	0.000	0.000	-1.905

Polar
3z²-r²	-3.810
x²-y²	0.716
xy	-0.721
xz	0.000
yz	0.000

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

	x	y	z
x	10.324	0.796	0.000
y	0.796	11.651	0.000
z	0.000	0.000	8.327

<r²> (average value of r²) Å²

<r²>	192.540
(<r²>)^1/2	13.876

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVDZ

States and conformations

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