CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-235.584996
Energy at 298.15K	-235.597323
HF Energy	-235.299285
Nuclear repulsion energy	243.390863

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 B2PLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3109	21.14
2	A'	3178	3026	12.59
3	A'	3159	3009	26.92
4	A'	3152	3001	31.48
5	A'	3145	2995	78.67
6	A'	3072	2926	30.25
7	A'	3067	2921	9.31
8	A'	3065	2919	27.95
9	A'	1712	1630	18.94
10	A'	1537	1464	10.33
11	A'	1532	1459	6.30
12	A'	1520	1448	12.99
13	A'	1474	1404	0.54
14	A'	1442	1374	3.52
15	A'	1434	1365	7.92
16	A'	1359	1294	4.80
17	A'	1323	1260	0.28
18	A'	1206	1148	1.74
19	A'	1125	1071	8.15
20	A'	1021	972	1.04
21	A'	979	932	0.60
22	A'	912	869	1.23
23	A'	739	704	0.84
24	A'	526	501	0.79
25	A'	445	424	0.96
26	A'	335	319	0.16
27	A'	281	267	0.46
28	A'	260	248	0.09
29	A"	3150	3000	15.27
30	A"	3141	2992	3.99
31	A"	3129	2980	22.26
32	A"	3066	2920	30.85
33	A"	1523	1451	0.05
34	A"	1514	1442	1.28
35	A"	1502	1431	10.19
36	A"	1419	1352	6.40
37	A"	1360	1295	2.58
38	A"	1139	1084	3.91
39	A"	1075	1024	0.01
40	A"	977	931	0.01
41	A"	942	897	1.42
42	A"	916	872	48.79
43	A"	745	710	1.00
44	A"	555	529	9.97
45	A"	262	250	0.09
46	A"	213	203	0.63
47	A"	168	160	0.26
48	A"	46	44	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36552.5 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 34812.6 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 B2PLYP/6-31+G**

A	B	C
0.14737	0.08293	0.08204

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.957	-1.819	0.000
C2	-0.063	-0.818	0.000
C3	-0.517	0.631	0.000
C4	1.421	-1.098	0.000
C5	-0.063	1.379	1.264
C6	-0.063	1.379	-1.264
H7	-0.649	-2.859	0.000
H8	-2.024	-1.624	0.000
H9	-1.613	0.619	0.000
H10	1.613	-2.172	0.000
H11	1.909	-0.668	-0.879
H12	1.909	-0.668	0.879
H13	-0.488	2.386	1.282
H14	-0.385	0.857	2.168
H15	1.025	1.481	1.299
H16	-0.488	2.386	-1.282
H17	-0.385	0.857	-2.168
H18	1.025	1.481	-1.299

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3423	2.4894	2.4849	3.5532	3.5532	1.0845	1.0845	2.5242	2.5949	3.2115	3.2115	4.4212	3.4916	4.0629	4.4212	3.4916	4.0629
C2	1.3423		1.5191	1.5095	2.5350	2.5350	2.1227	2.1205	2.1138	2.1544	2.1640	2.1640	3.4775	2.7591	2.8561	3.4775	2.7591	2.8561
C3	2.4894	1.5191		2.5973	1.5374	1.5374	3.4923	2.7123	1.0958	3.5209	2.8892	2.8892	2.1736	2.1841	2.1880	2.1736	2.1841	2.1880
C4	2.4849	1.5095	2.5973		3.1519	3.1519	2.7169	3.4848	3.4857	1.0910	1.0937	1.0937	4.1743	3.4328	2.9146	4.1743	3.4328	2.9146
C5	3.5532	2.5350	1.5374	3.1519		2.5282	4.4607	3.8030	2.1399	4.1251	3.5597	2.8682	1.0933	1.0925	1.0932	2.7709	3.4867	2.7859
C6	3.5532	2.5350	1.5374	3.1519	2.5282		4.4607	3.8030	2.1399	4.1251	2.8682	3.5597	2.7709	3.4867	2.7859	1.0933	1.0925	1.0932
H7	1.0845	2.1227	3.4923	2.7169	4.4607	4.4607		1.8484	3.6085	2.3639	3.4803	3.4803	5.4015	4.3102	4.8291	5.4015	4.3102	4.8291
H8	1.0845	2.1205	2.7123	3.4848	3.8030	3.8030	1.8484		2.2800	3.6787	4.1421	4.1421	4.4817	3.6804	4.5416	4.4817	3.6804	4.5416
H9	2.5242	2.1138	1.0958	3.4857	2.1399	2.1399	3.6085	2.2800		4.2657	3.8513	3.8513	2.4564	2.5033	3.0642	2.4564	2.5033	3.0642
H10	2.5949	2.1544	3.5209	1.0910	4.1251	4.1251	2.3639	3.6787	4.2657		1.7668	1.7668	5.1801	4.2273	3.9213	5.1801	4.2273	3.9213
H11	3.2115	2.1640	2.8892	1.0937	3.5597	2.8682	3.4803	4.1421	3.8513	1.7668		1.7583	4.4433	4.1079	3.1848	3.9031	3.0414	2.3614
H12	3.2115	2.1640	2.8892	1.0937	2.8682	3.5597	3.4803	4.1421	3.8513	1.7668	1.7583		3.9031	3.0414	2.3614	4.4433	4.1079	3.1848
H13	4.4212	3.4775	2.1736	4.1743	1.0933	2.7709	5.4015	4.4817	2.4564	5.1801	4.4433	3.9031		1.7702	1.7629	2.5641	3.7753	3.1253
H14	3.4916	2.7591	2.1841	3.4328	1.0925	3.4867	4.3102	3.6804	2.5033	4.2273	4.1079	3.0414	1.7702		1.7702	3.7753	4.3366	3.7943
H15	4.0629	2.8561	2.1880	2.9146	1.0932	2.7859	4.8291	4.5416	3.0642	3.9213	3.1848	2.3614	1.7629	1.7702		3.1253	3.7943	2.5972
H16	4.4212	3.4775	2.1736	4.1743	2.7709	1.0933	5.4015	4.4817	2.4564	5.1801	3.9031	4.4433	2.5641	3.7753	3.1253		1.7702	1.7629
H17	3.4916	2.7591	2.1841	3.4328	3.4867	1.0925	4.3102	3.6804	2.5033	4.2273	3.0414	4.1079	3.7753	4.3366	3.7943	1.7702		1.7702
H18	4.0629	2.8561	2.1880	2.9146	2.7859	1.0932	4.8291	4.5416	3.0642	3.9213	2.3614	3.1848	3.1253	3.7943	2.5972	1.7629	1.7702

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	120.791	C1	C2	C4	121.121
C2	C1	H7	121.658	C2	C1	H8	121.440
C2	C3	C5	112.066	C2	C3	C6	112.066
C2	C3	H9	106.753	C2	C4	H10	110.853
C2	C4	H11	111.462	C2	C4	H12	111.462
C3	C2	C4	118.088	C3	C5	H13	110.286
C3	C5	H14	111.165	C3	C5	H15	111.442
C3	C6	H16	110.286	C3	C6	H17	111.165
C3	C6	H18	111.442	C5	C3	C6	110.615
C5	C3	H9	107.527	C6	C3	H9	107.527
H7	C1	H8	116.903	H10	C4	H11	107.944
H10	C4	H12	107.944	H11	C4	H12	106.992
H13	C5	H14	108.168	H13	C5	H15	107.469
H14	C5	H15	108.170	H16	C6	H17	108.168
H16	C6	H18	107.469	H17	C6	H18	108.170

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.397
2	C	0.214
3	C	0.223
4	C	-0.621
5	C	-0.544
6	C	-0.544
7	H	0.125
8	H	0.123
9	H	0.123
10	H	0.144
11	H	0.150
12	H	0.150
13	H	0.140
14	H	0.149
15	H	0.138
16	H	0.140
17	H	0.149
18	H	0.138

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

	x	y	z	Total
	0.281	0.403	0.000	0.491
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.892	-0.784	0.000
y	-0.784	-40.666	0.000
z	0.000	0.000	-42.671

Traceless
	x	y	z
x	1.776	-0.784	0.000
y	-0.784	0.616	0.000
z	0.000	0.000	-2.392

Polar
3z²-r²	-4.784
x²-y²	0.774
xy	-0.784
xz	0.000
yz	0.000

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

	x	y	z
x	10.627	0.905	0.000
y	0.905	12.040	0.000
z	0.000	0.000	9.401

<r²> (average value of r²) Å²

<r²>	191.969
(<r²>)^1/2	13.855

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

using model chemistry: B2PLYP/6-31+G**

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: B2PLYP/6-31+G**

States and conformations

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