CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-41.061454
Energy at 298.15K	-41.073727
HF Energy	-41.061454
Nuclear repulsion energy	135.128780

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3107	39.78
2	A'	3092	3014	22.14
3	A'	3083	3005	37.33
4	A'	3074	2996	45.40
5	A'	3068	2990	131.25
6	A'	2990	2914	5.53
7	A'	2984	2908	62.31
8	A'	2979	2903	17.42
9	A'	1675	1632	22.92
10	A'	1532	1493	12.61
11	A'	1527	1488	6.03
12	A'	1514	1476	13.64
13	A'	1464	1427	0.51
14	A'	1436	1400	6.46
15	A'	1429	1393	11.07
16	A'	1346	1312	5.08
17	A'	1308	1275	0.60
18	A'	1192	1161	3.60
19	A'	1115	1086	13.19
20	A'	1015	989	1.38
21	A'	963	939	0.63
22	A'	892	869	1.20
23	A'	716	697	0.97
24	A'	519	506	1.17
25	A'	436	425	0.74
26	A'	327	319	0.31
27	A'	271	264	0.50
28	A'	245	239	0.06
29	A"	3071	2993	29.94
30	A"	3060	2982	5.02
31	A"	3045	2967	40.26
32	A"	2977	2901	39.64
33	A"	1520	1481	0.28
34	A"	1512	1474	0.80
35	A"	1502	1463	12.31
36	A"	1414	1378	7.99
37	A"	1347	1312	3.00
38	A"	1124	1095	3.63
39	A"	1074	1047	1.67
40	A"	968	943	0.19
41	A"	955	930	58.23
42	A"	936	912	0.70
43	A"	741	722	0.57
44	A"	550	536	9.87
45	A"	247	241	0.19
46	A"	209	203	0.60
47	A"	158	154	0.24
48	A"	52	51	0.13

Unscaled Zero Point Vibrational Energy (zpe) 35919.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 35003.9 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/CEP-121G

A	B	C
0.14382	0.08069	0.07991

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.968	-1.843	0.000
C2	-0.064	-0.831	0.000
C3	-0.524	0.640	0.000
C4	1.439	-1.115	0.000
C5	-0.064	1.399	1.282
C6	-0.064	1.399	-1.282
H7	-0.660	-2.889	0.000
H8	-2.041	-1.652	0.000
H9	-1.626	0.631	0.000
H10	1.633	-2.194	0.000
H11	1.932	-0.684	-0.883
H12	1.932	-0.684	0.883
H13	-0.493	2.411	1.300
H14	-0.387	0.874	2.190
H15	1.030	1.503	1.318
H16	-0.493	2.411	-1.300
H17	-0.387	0.874	-2.190
H18	1.030	1.503	-1.318

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3576	2.5229	2.5145	3.6023	3.6023	1.0898	1.0899	2.5604	2.6246	3.2457	3.2457	4.4741	3.5380	4.1147	4.4741	3.5380	4.1147
C2	1.3576		1.5417	1.5289	2.5725	2.5725	2.1425	2.1408	2.1395	2.1763	2.1872	2.1872	3.5193	2.7942	2.8953	3.5193	2.7942	2.8953
C3	2.5229	1.5417		2.6335	1.5594	1.5594	3.5316	2.7481	1.1011	3.5620	2.9269	2.9269	2.1972	2.2069	2.2133	2.1972	2.2069	2.2133
C4	2.5145	1.5289	2.6335		3.1973	3.1973	2.7479	3.5206	3.5268	1.0962	1.0998	1.0998	4.2255	3.4764	2.9601	4.2255	3.4764	2.9601
C5	3.6023	2.5725	1.5594	3.1973		2.5637	4.5152	3.8550	2.1616	4.1754	3.6069	2.9121	1.0991	1.0981	1.0990	2.8062	3.5264	2.8227
C6	3.6023	2.5725	1.5594	3.1973	2.5637		4.5152	3.8550	2.1616	4.1754	2.9121	3.6069	2.8062	3.5264	2.8227	1.0991	1.0981	1.0990
H7	1.0898	2.1425	3.5316	2.7479	4.5152	4.5152		1.8539	3.6499	2.3962	3.5158	3.5158	5.4596	4.3622	4.8873	5.4596	4.3622	4.8873
H8	1.0899	2.1408	2.7481	3.5206	3.8550	3.8550	1.8539		2.3202	3.7137	4.1833	4.1833	4.5379	3.7296	4.5957	4.5379	3.7296	4.5957
H9	2.5604	2.1395	1.1011	3.5268	2.1616	2.1616	3.6499	2.3202		4.3127	3.8941	3.8941	2.4783	2.5278	3.0902	2.4783	2.5278	3.0902
H10	2.6246	2.1763	3.5620	1.0962	4.1754	4.1754	2.3962	3.7137	4.3127		1.7749	1.7749	5.2360	4.2765	3.9715	5.2360	4.2765	3.9715
H11	3.2457	2.1872	2.9269	1.0998	3.6069	2.9121	3.5158	4.1833	3.8941	1.7749		1.7666	4.4972	4.1532	3.2319	3.9536	3.0840	2.4056
H12	3.2457	2.1872	2.9269	1.0998	2.9121	3.6069	3.5158	4.1833	3.8941	1.7749	1.7666		3.9536	3.0840	2.4056	4.4972	4.1532	3.2319
H13	4.4741	3.5193	2.1972	4.2255	1.0991	2.8062	5.4596	4.5379	2.4783	5.2360	4.4972	3.9536		1.7795	1.7726	2.6005	3.8154	3.1621
H14	3.5380	2.7942	2.2069	3.4764	1.0981	3.5264	4.3622	3.7296	2.5278	4.2765	4.1532	3.0840	1.7795		1.7786	3.8154	4.3804	3.8358
H15	4.1147	2.8953	2.2133	2.9601	1.0990	2.8227	4.8873	4.5957	3.0902	3.9715	3.2319	2.4056	1.7726	1.7786		3.1621	3.8358	2.6367
H16	4.4741	3.5193	2.1972	4.2255	2.8062	1.0991	5.4596	4.5379	2.4783	5.2360	3.9536	4.4972	2.6005	3.8154	3.1621		1.7795	1.7726
H17	3.5380	2.7942	2.2069	3.4764	3.5264	1.0981	4.3622	3.7296	2.5278	4.2765	3.0840	4.1532	3.8154	4.3804	3.8358	1.7795		1.7786
H18	4.1147	2.8953	2.2133	2.9601	2.8227	1.0990	4.8873	4.5957	3.0902	3.9715	2.4056	3.2319	3.1621	3.8358	2.6367	1.7726	1.7786

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	120.832	C1	C2	C4	121.064
C2	C1	H7	121.816	C2	C1	H8	121.637
C2	C3	C5	112.099	C2	C3	C6	112.099
C2	C3	H9	106.920	C2	C4	H10	110.925
C2	C4	H11	111.579	C2	C4	H12	111.579
C3	C2	C4	118.105	C3	C5	H13	110.274
C3	C5	H14	111.099	C3	C5	H15	111.556
C3	C6	H16	110.274	C3	C6	H17	111.099
C3	C6	H18	111.556	C5	C3	C6	110.574
C5	C3	H9	107.428	C6	C3	H9	107.428
H7	C1	H8	116.547	H10	C4	H11	107.846
H10	C4	H12	107.846	H11	C4	H12	106.862
H13	C5	H14	108.169	H13	C5	H15	107.497
H14	C5	H15	108.104	H16	C6	H17	108.169
H16	C6	H18	107.497	H17	C6	H18	108.104

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.594
2	C	0.635
3	C	-0.059
4	C	-0.701
5	C	-0.521
6	C	-0.521
7	H	0.129
8	H	0.133
9	H	0.134
10	H	0.159
11	H	0.162
12	H	0.162
13	H	0.145
14	H	0.154
15	H	0.142
16	H	0.145
17	H	0.154
18	H	0.142

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

	x	y	z	Total
	0.350	0.458	0.000	0.576
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.419	-0.896	0.000
y	-0.896	-40.331	0.000
z	0.000	0.000	-42.216

Traceless
	x	y	z
x	1.854	-0.896	0.000
y	-0.896	0.487	0.000
z	0.000	0.000	-2.341

Polar
3z²-r²	-4.683
x²-y²	0.911
xy	-0.896
xz	0.000
yz	0.000

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

	x	y	z
x	10.723	0.986	0.000
y	0.986	12.139	0.000
z	0.000	0.000	8.803

<r²> (average value of r²) Å²

<r²>	163.534
(<r²>)^1/2	12.788

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

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