CCCBDB calculation results Page

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

Energy calculated at TPSSh/TZVP

	hartrees
Energy at 0K	-235.947751
Energy at 298.15K	-235.959939
HF Energy	-235.947751
Nuclear repulsion energy	243.613005

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 TPSSh/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3087	23.00
2	A'	3124	3010	14.41
3	A'	3107	2994	28.38
4	A'	3099	2986	32.84
5	A'	3091	2979	88.74
6	A'	3027	2917	36.28
7	A'	3022	2913	2.62
8	A'	3019	2910	25.11
9	A'	1701	1640	21.10
10	A'	1525	1470	9.20
11	A'	1518	1463	4.89
12	A'	1505	1450	11.54
13	A'	1458	1405	0.36
14	A'	1423	1372	2.40
15	A'	1411	1360	7.86
16	A'	1339	1290	4.15
17	A'	1300	1253	0.42
18	A'	1189	1145	2.01
19	A'	1110	1070	9.08
20	A'	1004	967	1.11
21	A'	956	922	0.96
22	A'	894	861	1.44
23	A'	725	698	1.06
24	A'	510	492	0.93
25	A'	426	410	1.12
26	A'	319	308	0.20
27	A'	263	253	0.50
28	A'	245	236	0.01
29	A"	3097	2984	21.92
30	A"	3086	2974	1.19
31	A"	3068	2957	26.21
32	A"	3022	2912	27.84
33	A"	1510	1455	0.02
34	A"	1502	1448	0.71
35	A"	1488	1434	8.70
36	A"	1400	1349	3.72
37	A"	1344	1295	2.87
38	A"	1118	1078	4.10
39	A"	1061	1023	0.04
40	A"	960	925	0.00
41	A"	927	894	21.99
42	A"	922	888	20.66
43	A"	743	716	0.96
44	A"	549	529	9.65
45	A"	247	238	0.09
46	A"	209	201	0.55
47	A"	160	154	0.16
48	A"	50	48	0.12

Unscaled Zero Point Vibrational Energy (zpe) 35984.5 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 34678.3 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 TPSSh/TZVP

A	B	C
0.14772	0.08309	0.08228

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

Geometric Data calculated at TPSSh/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.950	-1.817	0.000
C2	-0.064	-0.819	0.000
C3	-0.521	0.629	0.000
C4	1.419	-1.094	0.000
C5	-0.064	1.377	1.264
C6	-0.064	1.377	-1.264
H7	-0.640	-2.857	0.000
H8	-2.019	-1.627	0.000
H9	-1.616	0.614	0.000
H10	1.614	-2.168	0.000
H11	1.906	-0.661	-0.880
H12	1.906	-0.661	0.880
H13	-0.484	2.387	1.279
H14	-0.389	0.858	2.169
H15	1.026	1.473	1.298
H16	-0.484	2.387	-1.279
H17	-0.389	0.858	-2.169
H18	1.026	1.473	-1.298

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3349	2.4836	2.4769	3.5479	3.5479	1.0856	1.0857	2.5206	2.5883	3.2044	3.2044	4.4190	3.4892	4.0513	4.4190	3.4892	4.0513
C2	1.3349		1.5189	1.5077	2.5342	2.5342	2.1177	2.1158	2.1131	2.1526	2.1627	2.1627	3.4776	2.7609	2.8505	3.4776	2.7609	2.8505
C3	2.4836	1.5189		2.5947	1.5381	1.5381	3.4884	2.7083	1.0956	3.5188	2.8855	2.8855	2.1743	2.1848	2.1879	2.1743	2.1848	2.1879
C4	2.4769	1.5077	2.5947		3.1471	3.1471	2.7100	3.4791	3.4829	1.0914	1.0949	1.0949	4.1686	3.4326	2.9036	4.1686	3.4326	2.9036
C5	3.5479	2.5342	1.5381	3.1471		2.5276	4.4564	3.8008	2.1425	4.1210	3.5535	2.8602	1.0938	1.0929	1.0938	2.7680	3.4868	2.7849
C6	3.5479	2.5342	1.5381	3.1471	2.5276		4.4564	3.8008	2.1425	4.1210	2.8602	3.5535	2.7680	3.4868	2.7849	1.0938	1.0929	1.0938
H7	1.0856	2.1177	3.4884	2.7100	4.4564	4.4564		1.8487	3.6060	2.3565	3.4751	3.4751	5.4002	4.3092	4.8175	5.4002	4.3092	4.8175
H8	1.0857	2.1158	2.7083	3.4791	3.8008	3.8008	1.8487		2.2768	3.6734	4.1368	4.1368	4.4837	3.6792	4.5347	4.4837	3.6792	4.5347
H9	2.5206	2.1131	1.0956	3.4829	2.1425	2.1425	3.6060	2.2768		4.2632	3.8476	3.8476	2.4620	2.5040	3.0660	2.4620	2.5040	3.0660
H10	2.5883	2.1526	3.5188	1.0914	4.1210	4.1210	2.3565	3.6734	4.2632		1.7694	1.7694	5.1757	4.2275	3.9102	5.1757	4.2275	3.9102
H11	3.2044	2.1627	2.8855	1.0949	3.5535	2.8602	3.4751	4.1368	3.8476	1.7694		1.7592	4.4341	4.1067	3.1733	3.8937	3.0387	2.3461
H12	3.2044	2.1627	2.8855	1.0949	2.8602	3.5535	3.4751	4.1368	3.8476	1.7694	1.7592		3.8937	3.0387	2.3461	4.4341	4.1067	3.1733
H13	4.4190	3.4776	2.1743	4.1686	1.0938	2.7680	5.4002	4.4837	2.4620	5.1757	4.4341	3.8937		1.7717	1.7646	2.5580	3.7729	3.1229
H14	3.4892	2.7609	2.1848	3.4326	1.0929	3.4868	4.3092	3.6792	2.5040	4.2275	4.1067	3.0387	1.7717		1.7712	3.7729	4.3376	3.7940
H15	4.0513	2.8505	2.1879	2.9036	1.0938	2.7849	4.8175	4.5347	3.0660	3.9102	3.1733	2.3461	1.7646	1.7712		3.1229	3.7940	2.5952
H16	4.4190	3.4776	2.1743	4.1686	2.7680	1.0938	5.4002	4.4837	2.4620	5.1757	3.8937	4.4341	2.5580	3.7729	3.1229		1.7717	1.7646
H17	3.4892	2.7609	2.1848	3.4326	3.4868	1.0929	4.3092	3.6792	2.5040	4.2275	3.0387	4.1067	3.7729	4.3376	3.7940	1.7717		1.7712
H18	4.0513	2.8505	2.1879	2.9036	2.7849	1.0938	4.8175	4.5347	3.0660	3.9102	2.3461	3.1733	3.1229	3.7940	2.5952	1.7646	1.7712

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	120.852	C1	C2	C4	121.118
C2	C1	H7	121.730	C2	C1	H8	121.539
C2	C3	C5	111.989	C2	C3	C6	111.989
C2	C3	H9	106.726	C2	C4	H10	110.813
C2	C4	H11	111.414	C2	C4	H12	111.414
C3	C2	C4	118.029	C3	C5	H13	110.260
C3	C5	H14	111.151	C3	C5	H15	111.340
C3	C6	H16	110.260	C3	C6	H17	111.151
C3	C6	H18	111.340	C5	C3	C6	110.498
C5	C3	H9	107.688	C6	C3	H9	107.688
H7	C1	H8	116.732	H10	C4	H11	108.058
H10	C4	H12	108.058	H11	C4	H12	106.908
H13	C5	H14	108.232	H13	C5	H15	107.534
H14	C5	H15	108.190	H16	C6	H17	108.232
H16	C6	H18	107.534	H17	C6	H18	108.190

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.215
2	C	-0.032
3	C	0.038
4	C	-0.381
5	C	-0.366
6	C	-0.366
7	H	0.092
8	H	0.094
9	H	0.102
10	H	0.115
11	H	0.122
12	H	0.122
13	H	0.112
14	H	0.118
15	H	0.108
16	H	0.112
17	H	0.118
18	H	0.108

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

	x	y	z	Total
	0.278	0.405	0.000	0.491
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.849	0.887	0.000
y	0.887	12.313	0.000
z	0.000	0.000	9.335

<r²> (average value of r²) Å²

<r²>	191.113
(<r²>)^1/2	13.824

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

using model chemistry: TPSSh/TZVP

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: TPSSh/TZVP

States and conformations

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