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	-234.535263
Energy at 298.15K	-234.547376
HF Energy	-234.535263
Nuclear repulsion energy	245.270769

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'	3172	3113	12.74
2	A'	3083	3026	12.60
3	A'	3080	3022	6.62
4	A'	3079	3021	14.63
5	A'	3063	3005	41.99
6	A'	2981	2925	27.04
7	A'	2971	2915	3.19
8	A'	2969	2913	16.87
9	A'	1715	1683	16.71
10	A'	1457	1429	11.21
11	A'	1446	1419	11.03
12	A'	1429	1403	15.14
13	A'	1389	1363	2.03
14	A'	1354	1329	8.34
15	A'	1352	1326	13.13
16	A'	1298	1274	4.26
17	A'	1270	1247	0.42
18	A'	1156	1134	1.03
19	A'	1069	1049	17.06
20	A'	961	943	2.84
21	A'	950	932	0.58
22	A'	908	891	3.14
23	A'	743	730	2.23
24	A'	506	496	2.40
25	A'	422	414	0.71
26	A'	321	315	0.29
27	A'	277	272	0.34
28	A'	264	259	0.49
29	A"	3078	3021	11.23
30	A"	3060	3003	1.40
31	A"	3034	2977	12.68
32	A"	2978	2922	16.35
33	A"	1436	1409	0.41
34	A"	1426	1400	0.84
35	A"	1407	1380	12.76
36	A"	1335	1310	12.38
37	A"	1291	1267	0.34
38	A"	1119	1098	0.33
39	A"	1023	1003	1.52
40	A"	940	923	0.74
41	A"	892	876	5.53
42	A"	873	857	36.01
43	A"	724	711	0.47
44	A"	530	520	7.27
45	A"	269	264	0.01
46	A"	203	199	0.56
47	A"	186	183	0.33
48	A"	30	29	0.16

Unscaled Zero Point Vibrational Energy (zpe) 35258.5 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 34599.1 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
0.15012	0.08517	0.08399

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	-1.750	-1.061	0.000
C2	-0.477	-0.658	0.000
C3	-0.127	0.803	0.000
C4	0.651	-1.629	0.000
C5	0.651	1.190	1.246
C6	0.651	1.190	-1.246
H7	-2.014	-2.125	0.000
H8	-2.574	-0.339	0.000
H9	-1.082	1.364	0.000
H10	0.288	-2.668	0.000
H11	1.302	-1.495	-0.884
H12	1.302	-1.495	0.884
H13	0.849	2.275	1.264
H14	0.105	0.922	2.165
H15	1.631	0.680	1.272
H16	0.849	2.275	-1.264
H17	0.105	0.922	-2.165
H18	1.631	0.680	-1.272

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3357	2.4722	2.4675	3.5192	3.5192	1.0959	1.0961	2.5160	2.5952	3.2070	3.2070	4.4136	3.4730	4.0104	4.4136	3.4730	4.0104
C2	1.3357		1.5025	1.4886	2.4974	2.4974	2.1254	2.1220	2.1110	2.1510	2.1557	2.1557	3.4575	2.7424	2.8021	3.4575	2.7424	2.8021
C3	2.4722	1.5025		2.5539	1.5187	1.5187	3.4840	2.7014	1.1081	3.4965	2.8473	2.8473	2.1712	2.1808	2.1737	2.1712	2.1808	2.1737
C4	2.4675	1.4886	2.5539		3.0817	3.0817	2.7116	3.4742	3.4593	1.1010	1.1057	1.1057	4.1082	3.3899	2.8126	4.1082	3.3899	2.8126
C5	3.5192	2.4974	1.5187	3.0817		2.4916	4.4322	3.7810	2.1420	4.0704	3.4881	2.7863	1.1032	1.1024	1.1049	2.7414	3.4648	2.7499
C6	3.5192	2.4974	1.5187	3.0817	2.4916		4.4322	3.7810	2.1420	4.0704	2.7863	3.4881	2.7414	3.4648	2.7499	1.1032	1.1024	1.1049
H7	1.0959	2.1254	3.4840	2.7116	4.4322	4.4322		1.8712	3.6116	2.3657	3.4898	3.4898	5.3993	4.2967	4.7726	5.3993	4.2967	4.7726
H8	1.0961	2.1220	2.7014	3.4742	3.7810	3.7810	1.8712		2.2649	3.6903	4.1409	4.1409	4.4889	3.6687	4.5108	4.4889	3.6687	4.5108
H9	2.5160	2.1110	1.1081	3.4593	2.1420	2.1420	3.6116	2.2649		4.2592	3.8269	3.8269	2.4809	2.5089	3.0743	2.4809	2.5089	3.0743
H10	2.5952	2.1510	3.4965	1.1010	4.0704	4.0704	2.3657	3.6903	4.2592		1.7850	1.7850	5.1330	4.1963	3.8256	5.1330	4.1963	3.8256
H11	3.2070	2.1557	2.8473	1.1057	3.4881	2.7863	3.4898	4.1409	3.8269	1.7850		1.7674	4.3626	4.0705	3.0804	3.8163	2.9859	2.2340
H12	3.2070	2.1557	2.8473	1.1057	2.7863	3.4881	3.4898	4.1409	3.8269	1.7850	1.7674		3.8163	2.9859	2.2340	4.3626	4.0705	3.0804
H13	4.4136	3.4575	2.1712	4.1082	1.1032	2.7414	5.3993	4.4889	2.4809	5.1330	4.3626	3.8163		1.7878	1.7766	2.5278	3.7607	3.0967
H14	3.4730	2.7424	2.1808	3.3899	1.1024	3.4648	4.2967	3.6687	2.5089	4.1963	4.0705	2.9859	1.7878		1.7843	3.7607	4.3303	3.7689
H15	4.0104	2.8021	2.1737	2.8126	1.1049	2.7499	4.7726	4.5108	3.0743	3.8256	3.0804	2.2340	1.7766	1.7843		3.0967	3.7689	2.5450
H16	4.4136	3.4575	2.1712	4.1082	2.7414	1.1032	5.3993	4.4889	2.4809	5.1330	3.8163	4.3626	2.5278	3.7607	3.0967		1.7878	1.7766
H17	3.4730	2.7424	2.1808	3.3899	3.4648	1.1024	4.2967	3.6687	2.5089	4.1963	2.9859	4.0705	3.7607	4.3303	3.7689	1.7878		1.7843
H18	4.0104	2.8021	2.1737	2.8126	2.7499	1.1049	4.7726	4.5108	3.0743	3.8256	2.2340	3.0804	3.0967	3.7689	2.5450	1.7766	1.7843

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	121.050	C1	C2	C4	121.684
C2	C1	H7	121.558	C2	C1	H8	121.213
C2	C3	C5	111.506	C2	C3	C6	111.506
C2	C3	H9	106.953	C2	C4	H10	111.454
C2	C4	H11	111.540	C2	C4	H12	111.540
C3	C2	C4	117.266	C3	C5	H13	110.810
C3	C5	H14	111.624	C3	C5	H15	110.911
C3	C6	H16	110.810	C3	C6	H17	111.624
C3	C6	H18	110.911	C5	C3	C6	110.225
C5	C3	H9	108.244	C6	C3	H9	108.244
H7	C1	H8	117.229	H10	C4	H11	107.975
H10	C4	H12	107.975	H11	C4	H12	106.113
H13	C5	H14	108.308	H13	C5	H15	107.143
H14	C5	H15	107.875	H16	C6	H17	108.308
H16	C6	H18	107.143	H17	C6	H18	107.875

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.364
2	C	0.239
3	C	-0.156
4	C	-0.490
5	C	-0.414
6	C	-0.414
7	H	0.110
8	H	0.111
9	H	0.119
10	H	0.143
11	H	0.148
12	H	0.148
13	H	0.136
14	H	0.144
15	H	0.131
16	H	0.136
17	H	0.144
18	H	0.131

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

	x	y	z	Total
	0.522	0.195	0.000	0.557
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.492	-0.623	0.000
y	-0.623	-38.380	0.000
z	0.000	0.000	-40.928

Traceless
	x	y	z
x	0.162	-0.623	0.000
y	-0.623	1.829	0.000
z	0.000	0.000	-1.992

Polar
3z²-r²	-3.983
x²-y²	-1.111
xy	-0.623
xz	0.000
yz	0.000

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

	x	y	z
x	11.035	0.953	0.000
y	0.953	10.411	0.000
z	0.000	0.000	7.917

<r²> (average value of r²) Å²

<r²>	187.504
(<r²>)^1/2	13.693

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)