CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-235.817083
Energy at 298.15K	-235.829366
HF Energy	-235.817083
Nuclear repulsion energy	241.620845

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3119	31.26
2	A'	3146	3025	11.93
3	A'	3138	3017	42.28
4	A'	3131	3010	38.42
5	A'	3125	3004	115.78
6	A'	3046	2928	10.36
7	A'	3038	2920	46.96
8	A'	3032	2915	16.15
9	A'	1706	1640	27.93
10	A'	1535	1475	17.91
11	A'	1530	1470	7.41
12	A'	1519	1461	20.33
13	A'	1478	1421	0.18
14	A'	1443	1387	14.95
15	A'	1437	1381	15.65
16	A'	1359	1306	3.10
17	A'	1328	1277	1.13
18	A'	1200	1154	4.95
19	A'	1124	1081	21.78
20	A'	1024	984	2.34
21	A'	976	938	0.70
22	A'	904	869	1.82
23	A'	728	699	1.45
24	A'	525	505	1.58
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	25.45
30	A"	3118	2998	4.30
31	A"	3102	2982	34.34
32	A"	3032	2915	33.74
33	A"	1523	1464	0.66
34	A"	1514	1456	1.11
35	A"	1505	1446	17.29
36	A"	1422	1367	13.21
37	A"	1352	1300	0.82
38	A"	1136	1092	1.89
39	A"	1083	1041	9.01
40	A"	990	952	81.23
41	A"	978	941	1.07
42	A"	944	907	0.15
43	A"	746	718	0.65
44	A"	560	538	9.89
45	A"	253	243	0.32
46	A"	211	203	0.67
47	A"	161	154	0.33
48	A"	56	54	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36415.1 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 35005.8 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/SDD

A	B	C
0.14520	0.08160	0.08080

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.960	-1.839	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	1.294
H14	-0.387	0.866	2.184
H15	1.029	1.491	1.310
H16	-0.490	2.402	-1.294
H17	-0.387	0.866	-2.184
H18	1.029	1.491	-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		1.3521	2.5122	2.5030	3.5850	3.5850	1.0886	1.0889	2.5542	2.6172	3.2324	3.2324	4.4586	3.5233	4.0939	4.4586	3.5233	4.0939
C2	1.3521		1.5325	1.5203	2.5568	2.5568	2.1377	2.1359	2.1329	2.1705	2.1769	2.1769	3.5041	2.7818	2.8776	3.5041	2.7818	2.8776
C3	2.5122	1.5325		2.6149	1.5513	1.5513	3.5198	2.7413	1.1003	3.5458	2.9053	2.9053	2.1900	2.2001	2.2045	2.1900	2.2001	2.2045
C4	2.5030	1.5203	2.6149		3.1725	3.1725	2.7399	3.5085	3.5107	1.0958	1.0988	1.0988	4.1994	3.4563	2.9317	4.1994	3.4563	2.9317
C5	3.5850	2.5568	1.5513	3.1725		2.5498	4.4966	3.8423	2.1543	4.1518	3.5796	2.8827	1.0984	1.0975	1.0981	2.7934	3.5129	2.8082
C6	3.5850	2.5568	1.5513	3.1725	2.5498		4.4966	3.8423	2.1543	4.1518	2.8827	3.5796	2.7934	3.5129	2.8082	1.0984	1.0975	1.0981
H7	1.0886	2.1377	3.5198	2.7399	4.4966	4.4966		1.8503	3.6426	2.3913	3.5067	3.5067	5.4427	4.3461	4.8642	5.4427	4.3461	4.8642
H8	1.0889	2.1359	2.7413	3.5085	3.8423	3.8423	1.8503		2.3172	3.7055	4.1687	4.1687	4.5277	3.7181	4.5802	4.5277	3.7181	4.5802
H9	2.5542	2.1329	1.1003	3.5107	2.1543	2.1543	3.6426	2.3172		4.3001	3.8740	3.8740	2.4715	2.5209	3.0823	2.4715	2.5209	3.0823
H10	2.6172	2.1705	3.5458	1.0958	4.1518	4.1518	2.3913	3.7055	4.3001		1.7742	1.7742	5.2116	4.2571	3.9421	5.2116	4.2571	3.9421
H11	3.2324	2.1769	2.9053	1.0988	3.5796	2.8827	3.5067	4.1687	3.8740	1.7742		1.7662	4.4666	4.1317	3.2017	3.9219	3.0591	2.3715
H12	3.2324	2.1769	2.9053	1.0988	2.8827	3.5796	3.5067	4.1687	3.8740	1.7742	1.7662		3.9219	3.0591	2.3715	4.4666	4.1317	3.2017
H13	4.4586	3.5041	2.1900	4.1994	1.0984	2.7934	5.4427	4.5277	2.4715	5.2116	4.4666	3.9219		1.7780	1.7714	2.5871	3.8026	3.1489
H14	3.5233	2.7818	2.2001	3.4563	1.0975	3.5129	4.3461	3.7181	2.5209	4.2571	4.1317	3.0591	1.7780		1.7775	3.8026	4.3672	3.8212
H15	4.0939	2.8776	2.2045	2.9317	1.0981	2.8082	4.8642	4.5802	3.0823	3.9421	3.2017	2.3715	1.7714	1.7775		3.1489	3.8212	2.6199
H16	4.4586	3.5041	2.1900	4.1994	2.7934	1.0984	5.4427	4.5277	2.4715	5.2116	3.9219	4.4666	2.5871	3.8026	3.1489		1.7780	1.7714
H17	3.5233	2.7818	2.2001	3.4563	3.5129	1.0975	4.3461	3.7181	2.5209	4.2571	3.0591	4.1317	3.8026	4.3672	3.8212	1.7780		1.7775
H18	4.0939	2.8776	2.2045	2.9317	2.8082	1.0981	4.8642	4.5802	3.0823	3.9421	2.3715	3.2017	3.1489	3.8212	2.6199	1.7714	1.7775

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	121.001	C1	C2	C4	121.135
C2	C1	H7	121.924	C2	C1	H8	121.714
C2	C3	C5	112.020	C2	C3	C6	112.020
C2	C3	H9	107.077	C2	C4	H10	111.091
C2	C4	H11	111.415	C2	C4	H12	111.415
C3	C2	C4	117.864	C3	C5	H13	110.313
C3	C5	H14	111.163	C3	C5	H15	111.481
C3	C6	H16	110.313	C3	C6	H17	111.163
C3	C6	H18	111.481	C5	C3	C6	110.541
C5	C3	H9	107.454	C6	C3	H9	107.454
H7	C1	H8	116.362	H10	C4	H11	107.880
H10	C4	H12	107.880	H11	C4	H12	106.965
H13	C5	H14	108.131	H13	C5	H15	107.499
H14	C5	H15	108.110	H16	C6	H17	108.131
H16	C6	H18	107.499	H17	C6	H18	108.110

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.750
2	C	0.570
3	C	-0.138
4	C	-0.788
5	C	-0.670
6	C	-0.670
7	H	0.211
8	H	0.214
9	H	0.184
10	H	0.210
11	H	0.213
12	H	0.213
13	H	0.197
14	H	0.211
15	H	0.192
16	H	0.197
17	H	0.211
18	H	0.192

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

	x	y	z	Total
	0.337	0.495	0.000	0.599
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.329	-0.929	0.000
y	-0.929	-39.319	0.000
z	0.000	0.000	-41.417

Traceless
	x	y	z
x	2.039	-0.929	0.000
y	-0.929	0.553	0.000
z	0.000	0.000	-2.593

Polar
3z²-r²	-5.186
x²-y²	0.991
xy	-0.929
xz	0.000
yz	0.000

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

	x	y	z
x	9.495	1.035	0.000
y	1.035	10.832	0.000
z	0.000	0.000	7.731

<r²> (average value of r²) Å²

<r²>	193.652
(<r²>)^1/2	13.916

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

using model chemistry: B3LYP/SDD

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/SDD

States and conformations

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