CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-235.817012
Energy at 298.15K	-235.829292
HF Energy	-235.817012
Nuclear repulsion energy	241.632891

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3118	31.00
2	A'	3146	3024	12.08
3	A'	3138	3016	42.06
4	A'	3131	3010	38.61
5	A'	3125	3004	114.99
6	A'	3046	2928	10.41
7	A'	3038	2920	46.76
8	A'	3032	2915	16.09
9	A'	1707	1641	27.75
10	A'	1535	1475	17.95
11	A'	1530	1471	7.41
12	A'	1520	1461	20.36
13	A'	1479	1421	0.20
14	A'	1443	1387	15.06
15	A'	1437	1381	15.69
16	A'	1359	1306	3.11
17	A'	1328	1277	1.12
18	A'	1200	1154	4.91
19	A'	1125	1081	21.78
20	A'	1024	984	2.33
21	A'	976	938	0.69
22	A'	905	870	1.82
23	A'	728	700	1.45
24	A'	525	505	1.59
25	A'	442	425	0.40
26	A'	331	319	0.50
27	A'	279	268	0.43
28	A'	250	241	0.04
29	A"	3127	3006	25.29
30	A"	3118	2997	4.54
31	A"	3102	2981	34.34
32	A"	3033	2915	33.56
33	A"	1523	1464	0.67
34	A"	1515	1456	1.11
35	A"	1505	1447	17.28
36	A"	1422	1367	13.26
37	A"	1352	1299	0.82
38	A"	1136	1092	1.87
39	A"	1083	1041	9.06
40	A"	990	951	81.28
41	A"	979	941	1.13
42	A"	944	907	0.15
43	A"	746	717	0.65
44	A"	560	538	9.95
45	A"	253	243	0.32
46	A"	211	203	0.67
47	A"	160	154	0.34
48	A"	56	54	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36417.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 35004.4 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 B3LYP/LANL2DZ

A	B	C
0.14522	0.08161	0.08081

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.960	-1.838	0.000
C2	-0.064	-0.826	0.000
C3	-0.524	0.635	0.000
C4	1.431	-1.101	0.000
C5	-0.064	1.390	1.275
C6	-0.064	1.390	-1.275
H7	-0.650	-2.882	0.000
H8	-2.033	-1.653	0.000
H9	-1.624	0.628	0.000
H10	1.635	-2.177	0.000
H11	1.919	-0.665	-0.883
H12	1.919	-0.665	0.883
H13	-0.490	2.402	1.293
H14	-0.388	0.866	2.184
H15	1.029	1.490	1.310
H16	-0.490	2.402	-1.293
H17	-0.388	0.866	-2.184
H18	1.029	1.490	-1.310

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3520	2.5119	2.5029	3.5847	3.5847	1.0886	1.0889	2.5540	2.6170	3.2323	3.2323	4.4584	3.5231	4.0933	4.4584	3.5231	4.0933
C2	1.3520		1.5324	1.5202	2.5567	2.5567	2.1377	2.1358	2.1329	2.1704	2.1767	2.1767	3.5039	2.7818	2.8772	3.5039	2.7818	2.8772
C3	2.5119	1.5324		2.6148	1.5512	1.5512	3.5196	2.7410	1.1003	3.5456	2.9052	2.9052	2.1899	2.1999	2.2044	2.1899	2.1999	2.2044
C4	2.5029	1.5202	2.6148		3.1723	3.1723	2.7399	3.5084	3.5106	1.0958	1.0988	1.0988	4.1991	3.4564	2.9312	4.1991	3.4564	2.9312
C5	3.5847	2.5567	1.5512	3.1723		2.5497	4.4964	3.8420	2.1542	4.1516	3.5794	2.8825	1.0984	1.0975	1.0981	2.7931	3.5127	2.8083
C6	3.5847	2.5567	1.5512	3.1723	2.5497		4.4964	3.8420	2.1542	4.1516	2.8825	3.5794	2.7931	3.5127	2.8083	1.0984	1.0975	1.0981
H7	1.0886	2.1377	3.5196	2.7399	4.4964	4.4964		1.8503	3.6424	2.3912	3.5067	3.5067	5.4426	4.3460	4.8637	5.4426	4.3460	4.8637
H8	1.0889	2.1358	2.7410	3.5084	3.8420	3.8420	1.8503		2.3169	3.7053	4.1685	4.1685	4.5275	3.7178	4.5797	4.5275	3.7178	4.5797
H9	2.5540	2.1329	1.1003	3.5106	2.1542	2.1542	3.6424	2.3169		4.3000	3.8739	3.8739	2.4716	2.5206	3.0823	2.4716	2.5206	3.0823
H10	2.6170	2.1704	3.5456	1.0958	4.1516	4.1516	2.3912	3.7053	4.3000		1.7742	1.7742	5.2114	4.2572	3.9416	5.2114	4.2572	3.9416
H11	3.2323	2.1767	2.9052	1.0988	3.5794	2.8825	3.5067	4.1685	3.8739	1.7742		1.7663	4.4663	4.1319	3.2014	3.9216	3.0593	2.3710
H12	3.2323	2.1767	2.9052	1.0988	2.8825	3.5794	3.5067	4.1685	3.8739	1.7742	1.7663		3.9216	3.0593	2.3710	4.4663	4.1319	3.2014
H13	4.4584	3.5039	2.1899	4.1991	1.0984	2.7931	5.4426	4.5275	2.4716	5.2114	4.4663	3.9216		1.7780	1.7714	2.5865	3.8022	3.1488
H14	3.5231	2.7818	2.1999	3.4564	1.0975	3.5127	4.3460	3.7178	2.5206	4.2572	4.1319	3.0593	1.7780		1.7776	3.8022	4.3671	3.8213
H15	4.0933	2.8772	2.2044	2.9312	1.0981	2.8083	4.8637	4.5797	3.0823	3.9416	3.2014	2.3710	1.7714	1.7776		3.1488	3.8213	2.6201
H16	4.4584	3.5039	2.1899	4.1991	2.7931	1.0984	5.4426	4.5275	2.4716	5.2114	3.9216	4.4663	2.5865	3.8022	3.1488		1.7780	1.7714
H17	3.5231	2.7818	2.1999	3.4564	3.5127	1.0975	4.3460	3.7178	2.5206	4.2572	3.0593	4.1319	3.8022	4.3671	3.8213	1.7780		1.7776
H18	4.0933	2.8772	2.2044	2.9312	2.8083	1.0981	4.8637	4.5797	3.0823	3.9416	2.3710	3.2014	3.1488	3.8213	2.6201	1.7714	1.7776

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	120.995	C1	C2	C4	121.136
C2	C1	H7	121.929	C2	C1	H8	121.712
C2	C3	C5	112.017	C2	C3	C6	112.017
C2	C3	H9	107.079	C2	C4	H10	111.088
C2	C4	H11	111.413	C2	C4	H12	111.413
C3	C2	C4	117.869	C3	C5	H13	110.311
C3	C5	H14	111.160	C3	C5	H15	111.479
C3	C6	H16	110.311	C3	C6	H17	111.160
C3	C6	H18	111.479	C5	C3	C6	110.542
C5	C3	H9	107.456	C6	C3	H9	107.456
H7	C1	H8	116.359	H10	C4	H11	107.882
H10	C4	H12	107.882	H11	C4	H12	106.969
H13	C5	H14	108.133	H13	C5	H15	107.501
H14	C5	H15	108.114	H16	C6	H17	108.133
H16	C6	H18	107.501	H17	C6	H18	108.114

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.751
2	C	0.567
3	C	-0.137
4	C	-0.791
5	C	-0.673
6	C	-0.673
7	H	0.211
8	H	0.215
9	H	0.185
10	H	0.211
11	H	0.214
12	H	0.214
13	H	0.198
14	H	0.212
15	H	0.193
16	H	0.198
17	H	0.212
18	H	0.193

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

	x	y	z	Total
	0.337	0.494	0.000	0.598
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.311	-0.925	0.000
y	-0.925	-39.299	0.000
z	0.000	0.000	-41.411

Traceless
	x	y	z
x	2.044	-0.925	0.000
y	-0.925	0.562	0.000
z	0.000	0.000	-2.606

Polar
3z²-r²	-5.212
x²-y²	0.988
xy	-0.925
xz	0.000
yz	0.000

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

	x	y	z
x	9.488	1.034	0.000
y	1.034	10.824	0.000
z	0.000	0.000	7.714

<r²> (average value of r²) Å²

<r²>	193.623
(<r²>)^1/2	13.915

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

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

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