CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-234.464297
Energy at 298.15K	-234.476472
HF Energy	-234.464297
Nuclear repulsion energy	244.515509

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3120	18.39
2	A'	3091	3028	3.95
3	A'	3085	3023	23.43
4	A'	3082	3020	15.07
5	A'	3067	3004	55.03
6	A'	2979	2918	32.43
7	A'	2970	2909	7.63
8	A'	2963	2903	15.67
9	A'	1717	1682	17.10
10	A'	1489	1459	17.17
11	A'	1482	1452	14.85
12	A'	1465	1435	17.59
13	A'	1426	1397	1.32
14	A'	1395	1367	14.49
15	A'	1385	1356	23.73
16	A'	1320	1294	2.12
17	A'	1313	1287	0.14
18	A'	1182	1158	1.78
19	A'	1099	1076	21.38
20	A'	991	971	3.31
21	A'	965	945	0.53
22	A'	919	901	3.32
23	A'	749	734	2.26
24	A'	523	513	2.88
25	A'	431	422	0.46
26	A'	329	323	0.47
27	A'	284	278	0.31
28	A'	258	253	0.45
29	A"	3081	3018	14.73
30	A"	3062	3000	1.01
31	A"	3037	2975	17.52
32	A"	2976	2915	19.72
33	A"	1472	1443	0.21
34	A"	1464	1435	1.17
35	A"	1444	1415	20.03
36	A"	1372	1344	16.47
37	A"	1317	1290	1.94
38	A"	1136	1113	0.80
39	A"	1058	1036	4.65
40	A"	967	948	0.29
41	A"	924	905	20.40
42	A"	912	894	34.71
43	A"	732	717	0.61
44	A"	546	535	9.38
45	A"	268	263	0.01
46	A"	207	203	0.69
47	A"	153	150	0.34
48	A"	23	23	0.23

Unscaled Zero Point Vibrational Energy (zpe) 35646.8 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 34923.2 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 LSDA/6-31G

A	B	C
0.14911	0.08461	0.08344

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

Geometric Data calculated at LSDA/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-1.827	0.000
C2	-0.064	-0.814	0.000
C3	-0.530	0.621	0.000
C4	1.411	-1.049	0.000
C5	-0.064	1.359	1.251
C6	-0.064	1.359	-1.251
H7	-0.615	-2.873	0.000
H8	-2.023	-1.646	0.000
H9	-1.640	0.604	0.000
H10	1.646	-2.126	0.000
H11	1.894	-0.594	-0.886
H12	1.894	-0.594	0.886
H13	-0.463	2.390	1.267
H14	-0.393	0.844	2.170
H15	1.040	1.432	1.275
H16	-0.463	2.390	-1.267
H17	-0.393	0.844	-2.170
H18	1.040	1.432	-1.275

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3406	2.4830	2.4782	3.5341	3.5341	1.0959	1.0962	2.5290	2.6054	3.2173	3.2173	4.4290	3.4845	4.0219	4.4290	3.4845	4.0219
C2	1.3406		1.5090	1.4933	2.5077	2.5077	2.1316	2.1282	2.1196	2.1554	2.1610	2.1610	3.4681	2.7503	2.8088	3.4681	2.7503	2.8088
C3	2.4830	1.5090		2.5600	1.5251	1.5251	3.4956	2.7146	1.1103	3.5044	2.8530	2.8530	2.1762	2.1853	2.1786	2.1762	2.1853	2.1786
C4	2.4782	1.4933	2.5600		3.0884	3.0884	2.7263	3.4852	3.4692	1.1026	1.1073	1.1073	4.1154	3.3975	2.8137	4.1154	3.3975	2.8137
C5	3.5341	2.5077	1.5251	3.0884		2.5016	4.4478	3.7989	2.1490	4.0788	3.4958	2.7903	1.1049	1.1040	1.1066	2.7492	3.4748	2.7577
C6	3.5341	2.5077	1.5251	3.0884	2.5016		4.4478	3.7989	2.1490	4.0788	2.7903	3.4958	2.7492	3.4748	2.7577	1.1049	1.1040	1.1066
H7	1.0959	2.1316	3.4956	2.7263	4.4478	4.4478		1.8681	3.6247	2.3815	3.5038	3.5038	5.4153	4.3095	4.7853	5.4153	4.3095	4.7853
H8	1.0962	2.1282	2.7146	3.4852	3.7989	3.7989	1.8681		2.2816	3.7006	4.1518	4.1518	4.5080	3.6823	4.5253	4.5080	3.6823	4.5253
H9	2.5290	2.1196	1.1103	3.4692	2.1490	2.1490	3.6247	2.2816		4.2717	3.8355	3.8355	2.4859	2.5137	3.0810	2.4859	2.5137	3.0810
H10	2.6054	2.1554	3.5044	1.1026	4.0788	4.0788	2.3815	3.7006	4.2717		1.7868	1.7868	5.1422	4.2054	3.8277	5.1422	4.2054	3.8277
H11	3.2173	2.1610	2.8530	1.1073	3.4958	2.7903	3.5038	4.1518	3.8355	1.7868		1.7728	4.3700	4.0794	3.0836	3.8218	2.9915	2.2332
H12	3.2173	2.1610	2.8530	1.1073	2.7903	3.4958	3.5038	4.1518	3.8355	1.7868	1.7728		3.8218	2.9915	2.2332	4.3700	4.0794	3.0836
H13	4.4290	3.4681	2.1762	4.1154	1.1049	2.7492	5.4153	4.5080	2.4859	5.1422	4.3700	3.8218		1.7918	1.7820	2.5332	3.7687	3.1043
H14	3.4845	2.7503	2.1853	3.3975	1.1040	3.4748	4.3095	3.6823	2.5137	4.2054	4.0794	2.9915	1.7918		1.7889	3.7687	4.3394	3.7773
H15	4.0219	2.8088	2.1786	2.8137	1.1066	2.7577	4.7853	4.5253	3.0810	3.8277	3.0836	2.2332	1.7820	1.7889		3.1043	3.7773	2.5505
H16	4.4290	3.4681	2.1762	4.1154	2.7492	1.1049	5.4153	4.5080	2.4859	5.1422	3.8218	4.3700	2.5332	3.7687	3.1043		1.7918	1.7820
H17	3.4845	2.7503	2.1853	3.3975	3.4748	1.1040	4.3095	3.6823	2.5137	4.2054	2.9915	4.0794	3.7687	4.3394	3.7773	1.7918		1.7889
H18	4.0219	2.8088	2.1786	2.8137	2.7577	1.1066	4.7853	4.5253	3.0810	3.8277	2.2332	3.0836	3.1043	3.7773	2.5505	1.7820	1.7889

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	121.118	C1	C2	C4	121.874
C2	C1	H7	121.728	C2	C1	H8	121.374
C2	C3	C5	111.481	C2	C3	C6	111.481
C2	C3	H9	107.057	C2	C4	H10	111.372
C2	C4	H11	111.531	C2	C4	H12	111.531
C3	C2	C4	117.008	C3	C5	H13	110.664
C3	C5	H14	111.439	C3	C5	H15	110.751
C3	C6	H16	110.664	C3	C6	H17	111.439
C3	C6	H18	110.751	C5	C3	C6	110.197
C5	C3	H9	108.233	C6	C3	H9	108.233
H7	C1	H8	116.899	H10	C4	H11	107.909
H10	C4	H12	107.909	H11	C4	H12	106.354
H13	C5	H14	108.427	H13	C5	H15	107.374
H14	C5	H15	108.045	H16	C6	H17	108.427
H16	C6	H18	107.374	H17	C6	H18	108.045

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.404
2	C	0.244
3	C	-0.204
4	C	-0.585
5	C	-0.492
6	C	-0.492
7	H	0.135
8	H	0.137
9	H	0.153
10	H	0.172
11	H	0.177
12	H	0.177
13	H	0.163
14	H	0.171
15	H	0.158
16	H	0.163
17	H	0.171
18	H	0.158

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

	x	y	z	Total
	0.368	0.452	0.000	0.583
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.677	-0.789	0.000
y	-0.789	-39.330	0.000
z	0.000	0.000	-41.118

Traceless
	x	y	z
x	1.547	-0.789	0.000
y	-0.789	0.567	0.000
z	0.000	0.000	-2.114

Polar
3z²-r²	-4.228
x²-y²	0.654
xy	-0.789
xz	0.000
yz	0.000

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

	x	y	z
x	9.803	0.761	0.000
y	0.761	11.160	0.000
z	0.000	0.000	7.618

<r²> (average value of r²) Å²

<r²>	188.590
(<r²>)^1/2	13.733

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

using model chemistry: LSDA/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: LSDA/6-31G

States and conformations

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