CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-235.902796
Energy at 298.15K	-235.915068
HF Energy	-235.902796
Nuclear repulsion energy	243.163814

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 B3LYPultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3090	28.30
2	A'	3122	3017	18.79
3	A'	3105	3001	29.79
4	A'	3097	2992	42.61
5	A'	3090	2986	93.77
6	A'	3032	2930	34.79
7	A'	3025	2924	6.15
8	A'	3021	2919	21.94
9	A'	1711	1654	17.88
10	A'	1531	1479	9.17
11	A'	1525	1474	8.28
12	A'	1513	1462	13.84
13	A'	1463	1414	0.89
14	A'	1432	1384	4.47
15	A'	1424	1376	7.86
16	A'	1353	1307	3.51
17	A'	1305	1261	0.31
18	A'	1193	1153	2.60
19	A'	1119	1081	10.41
20	A'	1018	984	1.30
21	A'	964	932	0.87
22	A'	899	868	1.36
23	A'	728	704	1.04
24	A'	523	505	0.94
25	A'	448	433	0.95
26	A'	333	322	0.15
27	A'	278	269	0.44
28	A'	252	244	0.08
29	A"	3094	2990	21.73
30	A"	3085	2981	3.85
31	A"	3069	2966	32.12
32	A"	3025	2923	28.60
33	A"	1517	1466	0.20
34	A"	1507	1456	0.98
35	A"	1497	1446	11.38
36	A"	1409	1362	6.51
37	A"	1352	1306	2.13
38	A"	1124	1086	2.94
39	A"	1071	1035	0.55
40	A"	966	933	0.00
41	A"	936	904	2.30
42	A"	913	882	43.67
43	A"	741	716	0.74
44	A"	554	536	8.85
45	A"	258	249	0.08
46	A"	213	206	0.52
47	A"	169	163	0.15
48	A"	41	40	0.14

Unscaled Zero Point Vibrational Energy (zpe) 36120.8 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 34903.6 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 B3LYPultrafine/6-311G*

A	B	C
0.14713	0.08262	0.08188

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	-1.815	0.000
C2	-0.064	-0.823	0.000
C3	-0.515	0.632	0.000
C4	1.420	-1.106	0.000
C5	-0.064	1.382	1.267
C6	-0.064	1.382	-1.267
H7	-0.653	-2.858	0.000
H8	-2.024	-1.623	0.000
H9	-1.611	0.622	0.000
H10	1.617	-2.179	0.000
H11	1.913	-0.677	-0.878
H12	1.913	-0.677	0.878
H13	-0.493	2.388	1.290
H14	-0.384	0.860	2.172
H15	1.024	1.492	1.308
H16	-0.493	2.388	-1.290
H17	-0.384	0.860	-2.172
H18	1.024	1.492	-1.308

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3338	2.4861	2.4787	3.5523	3.5523	1.0862	1.0863	2.5233	2.5978	3.2085	3.2085	4.4205	3.4928	4.0703	4.4205	3.4928	4.0703
C2	1.3338		1.5229	1.5103	2.5426	2.5426	2.1193	2.1175	2.1166	2.1598	2.1682	2.1682	3.4866	2.7663	2.8732	3.4866	2.7663	2.8732
C3	2.4861	1.5229		2.6000	1.5395	1.5395	3.4930	2.7135	1.0963	3.5278	2.8945	2.8945	2.1789	2.1880	2.1952	2.1789	2.1880	2.1952
C4	2.4787	1.5103	2.6000		3.1611	3.1611	2.7149	3.4828	3.4883	1.0916	1.0948	1.0948	4.1864	3.4402	2.9357	4.1864	3.4402	2.9357
C5	3.5523	2.5426	1.5395	3.1611		2.5332	4.4645	3.8048	2.1391	4.1364	3.5703	2.8805	1.0941	1.0932	1.0939	2.7804	3.4929	2.7975
C6	3.5523	2.5426	1.5395	3.1611	2.5332		4.4645	3.8048	2.1391	4.1364	2.8805	3.5703	2.7804	3.4929	2.7975	1.0941	1.0932	1.0939
H7	1.0862	2.1193	3.4930	2.7149	4.4645	4.4645		1.8456	3.6094	2.3697	3.4812	3.4812	5.4049	4.3147	4.8430	5.4049	4.3147	4.8430
H8	1.0863	2.1175	2.7135	3.4828	3.8048	3.8048	1.8456		2.2823	3.6835	4.1438	4.1438	4.4827	3.6842	4.5506	4.4827	3.6842	4.5506
H9	2.5233	2.1166	1.0963	3.4883	2.1391	2.1391	3.6094	2.2823		4.2736	3.8570	3.8570	2.4561	2.5060	3.0677	2.4561	2.5060	3.0677
H10	2.5978	2.1598	3.5278	1.0916	4.1364	4.1364	2.3697	3.6835	4.2736		1.7654	1.7654	5.1936	4.2377	3.9427	5.1936	4.2377	3.9427
H11	3.2085	2.1682	2.8945	1.0948	3.5703	2.8805	3.4812	4.1438	3.8570	1.7654		1.7565	4.4589	4.1163	3.2060	3.9181	3.0517	2.3837
H12	3.2085	2.1682	2.8945	1.0948	2.8805	3.5703	3.4812	4.1438	3.8570	1.7654	1.7565		3.9181	3.0517	2.3837	4.4589	4.1163	3.2060
H13	4.4205	3.4866	2.1789	4.1864	1.0941	2.7804	5.4049	4.4827	2.4561	5.1936	4.4589	3.9181		1.7680	1.7614	2.5791	3.7856	3.1388
H14	3.4928	2.7663	2.1880	3.4402	1.0932	3.4929	4.3147	3.6842	2.5060	4.2377	4.1163	3.0517	1.7680		1.7686	3.7856	4.3444	3.8075
H15	4.0703	2.8732	2.1952	2.9357	1.0939	2.7975	4.8430	4.5506	3.0677	3.9427	3.2060	2.3837	1.7614	1.7686		3.1388	3.8075	2.6169
H16	4.4205	3.4866	2.1789	4.1864	2.7804	1.0941	5.4049	4.4827	2.4561	5.1936	3.9181	4.4589	2.5791	3.7856	3.1388		1.7680	1.7614
H17	3.4928	2.7663	2.1880	3.4402	3.4929	1.0932	4.3147	3.6842	2.5060	4.2377	3.0517	4.1163	3.7856	4.3444	3.8075	1.7680		1.7686
H18	4.0703	2.8732	2.1952	2.9357	2.7975	1.0939	4.8430	4.5506	3.0677	3.9427	2.3837	3.2060	3.1388	3.8075	2.6169	1.7614	1.7686

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	120.842	C1	C2	C4	121.151
C2	C1	H7	121.929	C2	C1	H8	121.754
C2	C3	C5	112.251	C2	C3	C6	112.251
C2	C3	H9	106.689	C2	C4	H10	111.192
C2	C4	H11	111.679	C2	C4	H12	111.679
C3	C2	C4	118.007	C3	C5	H13	110.512
C3	C5	H14	111.292	C3	C5	H15	111.830
C3	C6	H16	110.512	C3	C6	H17	111.292
C3	C6	H18	111.830	C5	C3	C6	110.719
C5	C3	H9	107.297	C6	C3	H9	107.297
H7	C1	H8	116.317	H10	C4	H11	107.686
H10	C4	H12	107.686	H11	C4	H12	106.682
H13	C5	H14	107.865	H13	C5	H15	107.229
H14	C5	H15	107.929	H16	C6	H17	107.865
H16	C6	H18	107.229	H17	C6	H18	107.929

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.459
2	C	0.145
3	C	-0.272
4	C	-0.677
5	C	-0.608
6	C	-0.608
7	H	0.191
8	H	0.192
9	H	0.201
10	H	0.214
11	H	0.218
12	H	0.218
13	H	0.206
14	H	0.213
15	H	0.202
16	H	0.206
17	H	0.213
18	H	0.202

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

	x	y	z	Total
	0.248	0.343	0.000	0.423
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.505	-0.723	0.000
y	-0.723	-40.217	0.000
z	0.000	0.000	-42.276

Traceless
	x	y	z
x	1.742	-0.723	0.000
y	-0.723	0.673	0.000
z	0.000	0.000	-2.415

Polar
3z²-r²	-4.830
x²-y²	0.712
xy	-0.723
xz	0.000
yz	0.000

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

	x	y	z
x	10.318	0.835	0.000
y	0.835	11.669	0.000
z	0.000	0.000	8.532

<r²> (average value of r²) Å²

<r²>	192.207
(<r²>)^1/2	13.864

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

using model chemistry: B3LYPultrafine/6-311G*

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: B3LYPultrafine/6-311G*

States and conformations

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