CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-234.614699
Energy at 298.15K	-234.626797
HF Energy	-234.614699
Nuclear repulsion energy	246.244682

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3112	10.81
2	A'	3058	3025	9.96
3	A'	3057	3023	6.96
4	A'	3049	3016	16.63
5	A'	3036	3003	39.04
6	A'	2962	2929	27.75
7	A'	2953	2921	4.71
8	A'	2950	2918	12.61
9	A'	1694	1675	25.09
10	A'	1435	1419	12.64
11	A'	1424	1408	10.94
12	A'	1408	1393	19.59
13	A'	1371	1356	1.50
14	A'	1338	1323	9.63
15	A'	1332	1318	14.83
16	A'	1285	1271	4.29
17	A'	1264	1250	0.79
18	A'	1150	1137	0.72
19	A'	1063	1052	13.48
20	A'	957	947	2.49
21	A'	942	931	1.02
22	A'	905	895	2.85
23	A'	741	732	2.19
24	A'	503	497	1.92
25	A'	421	416	0.66
26	A'	320	316	0.20
27	A'	274	271	0.45
28	A'	252	249	0.30
29	A"	3049	3016	9.69
30	A"	3033	3000	1.68
31	A"	3009	2976	9.66
32	A"	2958	2926	17.74
33	A"	1413	1398	0.09
34	A"	1405	1390	1.11
35	A"	1386	1371	13.57
36	A"	1316	1302	15.62
37	A"	1287	1273	0.28
38	A"	1113	1101	0.75
39	A"	1014	1003	0.50
40	A"	935	925	0.61
41	A"	887	878	6.80
42	A"	875	866	35.66
43	A"	722	714	0.76
44	A"	531	525	9.38
45	A"	261	258	0.04
46	A"	202	200	0.70
47	A"	180	178	0.15
48	A"	29	29	0.17

Unscaled Zero Point Vibrational Energy (zpe) 34946.1 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 34565.2 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/cc-pVTZ

A	B	C
0.15129	0.08588	0.08473

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.742	-1.057	0.000
C2	-0.476	-0.656	0.000
C3	-0.127	0.800	0.000
C4	0.649	-1.621	0.000
C5	0.649	1.184	1.242
C6	0.649	1.184	-1.242
H7	-2.004	-2.118	0.000
H8	-2.562	-0.334	0.000
H9	-1.081	1.356	0.000
H10	0.286	-2.657	0.000
H11	1.297	-1.485	-0.882
H12	1.297	-1.485	0.882
H13	0.842	2.267	1.260
H14	0.106	0.915	2.158
H15	1.627	0.678	1.265
H16	0.842	2.267	-1.260
H17	0.106	0.915	-2.158
H18	1.627	0.678	-1.265

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3286	2.4615	2.4571	3.5046	3.5046	1.0927	1.0929	2.5021	2.5830	3.1930	3.1930	4.3946	3.4583	3.9951	4.3946	3.4583	3.9951
C2	1.3286		1.4969	1.4826	2.4881	2.4881	2.1151	2.1110	2.1007	2.1413	2.1462	2.1462	3.4443	2.7316	2.7926	3.4443	2.7316	2.7926
C3	2.4615	1.4969		2.5425	1.5135	1.5135	3.4696	2.6867	1.1044	3.4814	2.8327	2.8327	2.1626	2.1739	2.1656	2.1626	2.1739	2.1656
C4	2.4571	1.4826	2.5425		3.0676	3.0676	2.6992	3.4596	3.4435	1.0977	1.1023	1.1023	4.0915	3.3740	2.8000	4.0915	3.3740	2.8000
C5	3.5046	2.4881	1.5135	3.0676		2.4832	4.4138	3.7628	2.1363	4.0529	3.4714	2.7697	1.1000	1.0993	1.1015	2.7326	3.4537	2.7375
C6	3.5046	2.4881	1.5135	3.0676	2.4832		4.4138	3.7628	2.1363	4.0529	2.7697	3.4714	2.7326	3.4537	2.7375	1.1000	1.0993	1.1015
H7	1.0927	2.1151	3.4696	2.6992	4.4138	4.4138		1.8689	3.5945	2.3521	3.4743	3.4743	5.3769	4.2783	4.7537	5.3769	4.2783	4.7537
H8	1.0929	2.1110	2.6867	3.4596	3.7628	3.7628	1.8689		2.2476	3.6748	4.1220	4.1220	4.4655	3.6517	4.4914	4.4655	3.6517	4.4914
H9	2.5021	2.1007	1.1044	3.4435	2.1363	2.1363	3.5945	2.2476		4.2393	3.8080	3.8080	2.4727	2.5023	3.0647	2.4727	2.5023	3.0647
H10	2.5830	2.1413	3.4814	1.0977	4.0529	4.0529	2.3521	3.6748	4.2393		1.7813	1.7813	5.1126	4.1768	3.8102	5.1126	4.1768	3.8102
H11	3.1930	2.1462	2.8327	1.1023	3.4714	2.7697	3.4743	4.1220	3.8080	1.7813		1.7635	4.3437	4.0519	3.0648	3.7979	2.9674	2.2209
H12	3.1930	2.1462	2.8327	1.1023	2.7697	3.4714	3.4743	4.1220	3.8080	1.7813	1.7635		3.7979	2.9674	2.2209	4.3437	4.0519	3.0648
H13	4.3946	3.4443	2.1626	4.0915	1.1000	2.7326	5.3769	4.4655	2.4727	5.1126	4.3437	3.7979		1.7827	1.7724	2.5197	3.7490	3.0846
H14	3.4583	2.7316	2.1739	3.3740	1.0993	3.4537	4.2783	3.6517	2.5023	4.1768	4.0519	2.9674	1.7827		1.7803	3.7490	4.3168	3.7534
H15	3.9951	2.7926	2.1656	2.8000	1.1015	2.7375	4.7537	4.4914	3.0647	3.8102	3.0648	2.2209	1.7724	1.7803		3.0846	3.7534	2.5294
H16	4.3946	3.4443	2.1626	4.0915	2.7326	1.1000	5.3769	4.4655	2.4727	5.1126	3.7979	4.3437	2.5197	3.7490	3.0846		1.7827	1.7724
H17	3.4583	2.7316	2.1739	3.3740	3.4537	1.0993	4.2783	3.6517	2.5023	4.1768	2.9674	4.0519	3.7490	4.3168	3.7534	1.7827		1.7803
H18	3.9951	2.7926	2.1656	2.8000	2.7375	1.1015	4.7537	4.4914	3.0647	3.8102	2.2209	3.0648	3.0846	3.7534	2.5294	1.7724	1.7803

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	121.074	C1	C2	C4	121.772
C2	C1	H7	121.436	C2	C1	H8	121.018
C2	C3	C5	111.481	C2	C3	C6	111.481
C2	C3	H9	106.744	C2	C4	H10	111.298
C2	C4	H11	111.412	C2	C4	H12	111.412
C3	C2	C4	117.154	C3	C5	H13	110.685
C3	C5	H14	111.628	C3	C5	H15	110.834
C3	C6	H16	110.685	C3	C6	H17	111.628
C3	C6	H18	110.834	C5	C3	C6	110.238
C5	C3	H9	108.368	C6	C3	H9	108.368
H7	C1	H8	117.546	H10	C4	H11	108.128
H10	C4	H12	108.128	H11	C4	H12	106.247
H13	C5	H14	108.307	H13	C5	H15	107.241
H14	C5	H15	107.986	H16	C6	H17	108.307
H16	C6	H18	107.241	H17	C6	H18	107.986

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.316
2	C	0.092
3	C	-0.088
4	C	-0.344
5	C	-0.347
6	C	-0.347
7	H	0.104
8	H	0.104
9	H	0.103
10	H	0.110
11	H	0.119
12	H	0.119
13	H	0.114
14	H	0.124
15	H	0.108
16	H	0.114
17	H	0.124
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
	0.507	0.213	0.000	0.550
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.455	-0.726	0.000
y	-0.726	-39.183	0.000
z	0.000	0.000	-42.001

Traceless
	x	y	z
x	0.137	-0.726	0.000
y	-0.726	2.045	0.000
z	0.000	0.000	-2.182

Polar
3z²-r²	-4.364
x²-y²	-1.272
xy	-0.726
xz	0.000
yz	0.000

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

	x	y	z
x	12.339	0.986	0.000
y	0.986	11.707	0.000
z	0.000	0.000	9.624

<r²> (average value of r²) Å²

<r²>	186.732
(<r²>)^1/2	13.665

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

using model chemistry: LSDA/cc-pVTZ

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/cc-pVTZ

States and conformations

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