CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-235.723059
Energy at 298.15K	-235.735193
HF Energy	-235.723059
Nuclear repulsion energy	244.272861

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3114	20.80
2	A'	3168	3031	11.73
3	A'	3159	3022	22.84
4	A'	3151	3014	27.69
5	A'	3142	3005	73.25
6	A'	3065	2932	34.68
7	A'	3064	2931	12.47
8	A'	3060	2927	20.25
9	A'	1736	1661	23.51
10	A'	1516	1450	10.89
11	A'	1509	1443	9.13
12	A'	1492	1427	14.52
13	A'	1451	1388	1.01
14	A'	1417	1356	4.77
15	A'	1404	1343	11.23
16	A'	1345	1286	3.77
17	A'	1315	1258	0.10
18	A'	1189	1137	1.77
19	A'	1109	1061	10.35
20	A'	997	954	1.70
21	A'	968	926	0.55
22	A'	914	874	1.79
23	A'	741	709	1.13
24	A'	517	495	1.07
25	A'	429	410	0.90
26	A'	325	310	0.17
27	A'	263	252	0.64
28	A'	259	248	0.02
29	A"	3150	3013	17.11
30	A"	3139	3003	0.31
31	A"	3124	2989	20.39
32	A"	3061	2928	30.28
33	A"	1499	1434	0.11
34	A"	1491	1426	1.22
35	A"	1473	1409	11.55
36	A"	1396	1336	8.70
37	A"	1340	1282	1.81
38	A"	1136	1086	2.79
39	A"	1056	1010	0.04
40	A"	968	926	0.15
41	A"	930	890	31.90
42	A"	923	883	18.57
43	A"	743	711	1.16
44	A"	551	528	10.41
45	A"	255	244	0.08
46	A"	210	201	0.68
47	A"	140	134	0.12
48	A"	21	20	0.18

Unscaled Zero Point Vibrational Energy (zpe) 36282.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 34707.7 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 B1B95/6-31+G**

A	B	C
0.14868	0.08366	0.08272

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	-1.813	0.000
C2	-0.063	-0.816	0.000
C3	-0.518	0.628	0.000
C4	1.414	-1.089	0.000
C5	-0.063	1.372	1.257
C6	-0.063	1.372	-1.257
H7	-0.640	-2.853	0.000
H8	-2.019	-1.621	0.000
H9	-1.613	0.612	0.000
H10	1.613	-2.162	0.000
H11	1.902	-0.658	-0.879
H12	1.902	-0.658	0.879
H13	-0.493	2.377	1.281
H14	-0.374	0.848	2.164
H15	1.024	1.483	1.284
H16	-0.493	2.377	-1.281
H17	-0.374	0.848	-2.164
H18	1.024	1.483	-1.284

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3353	2.4794	2.4731	3.5381	3.5381	1.0850	1.0852	2.5145	2.5874	3.2012	3.2012	4.4057	3.4786	4.0517	4.4057	3.4786	4.0517
C2	1.3353		1.5136	1.5022	2.5237	2.5237	2.1172	2.1148	2.1077	2.1495	2.1587	2.1587	3.4670	2.7474	2.8489	3.4670	2.7474	2.8489
C3	2.4794	1.5136		2.5847	1.5302	1.5302	3.4830	2.7035	1.0954	3.5102	2.8779	2.8779	2.1682	2.1797	2.1813	2.1682	2.1797	2.1813
C4	2.4731	1.5022	2.5847		3.1341	3.1341	2.7072	3.4736	3.4726	1.0905	1.0939	1.0939	4.1585	3.4106	2.9014	4.1585	3.4106	2.9014
C5	3.5381	2.5237	1.5302	3.1341		2.5142	4.4461	3.7900	2.1356	4.1085	3.5421	2.8511	1.0929	1.0921	1.0934	2.7631	3.4746	2.7661
C6	3.5381	2.5237	1.5302	3.1341	2.5142		4.4461	3.7900	2.1356	4.1085	2.8511	3.5421	2.7631	3.4746	2.7661	1.0929	1.0921	1.0934
H7	1.0850	2.1172	3.4830	2.7072	4.4461	4.4461		1.8491	3.5993	2.3568	3.4719	3.4719	5.3866	4.2958	4.8187	5.3866	4.2958	4.8187
H8	1.0852	2.1148	2.7035	3.4736	3.7900	3.7900	1.8491		2.2696	3.6718	4.1321	4.1321	4.4668	3.6723	4.5324	4.4668	3.6723	4.5324
H9	2.5145	2.1077	1.0954	3.4726	2.1356	2.1356	3.5993	2.2696		4.2547	3.8398	3.8398	2.4515	2.5048	3.0599	2.4515	2.5048	3.0599
H10	2.5874	2.1495	3.5102	1.0905	4.1085	4.1085	2.3568	3.6718	4.2547		1.7654	1.7654	5.1648	4.2059	3.9088	5.1648	4.2059	3.9088
H11	3.2012	2.1587	2.8779	1.0939	3.5421	2.8511	3.4719	4.1321	3.8398	1.7654		1.7571	4.4284	4.0871	3.1671	3.8871	3.0167	2.3492
H12	3.2012	2.1587	2.8779	1.0939	2.8511	3.5421	3.4719	4.1321	3.8398	1.7654	1.7571		3.8871	3.0167	2.3492	4.4284	4.0871	3.1671
H13	4.4057	3.4670	2.1682	4.1585	1.0929	2.7631	5.3866	4.4668	2.4515	5.1648	4.4284	3.8871		1.7692	1.7610	2.5617	3.7703	3.1111
H14	3.4786	2.7474	2.1797	3.4106	1.0921	3.4746	4.2958	3.6723	2.5048	4.2059	4.0871	3.0167	1.7692		1.7694	3.7703	4.3274	3.7740
H15	4.0517	2.8489	2.1813	2.9014	1.0934	2.7661	4.8187	4.5324	3.0599	3.9088	3.1671	2.3492	1.7610	1.7694		3.1111	3.7740	2.5678
H16	4.4057	3.4670	2.1682	4.1585	2.7631	1.0929	5.3866	4.4668	2.4515	5.1648	3.8871	4.4284	2.5617	3.7703	3.1111		1.7692	1.7610
H17	3.4786	2.7474	2.1797	3.4106	3.4746	1.0921	4.2958	3.6723	2.5048	4.2059	3.0167	4.0871	3.7703	4.3274	3.7740	1.7692		1.7694
H18	4.0517	2.8489	2.1813	2.9014	2.7661	1.0934	4.8187	4.5324	3.0599	3.9088	2.3492	3.1671	3.1111	3.7740	2.5678	1.7610	1.7694

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	120.854	C1	C2	C4	121.175
C2	C1	H7	121.692	C2	C1	H8	121.440
C2	C3	C5	112.017	C2	C3	C6	112.017
C2	C3	H9	106.667	C2	C4	H10	111.010
C2	C4	H11	111.543	C2	C4	H12	111.543
C3	C2	C4	117.971	C3	C5	H13	110.383
C3	C5	H14	111.350	C3	C5	H15	111.402
C3	C6	H16	110.383	C3	C6	H17	111.350
C3	C6	H18	111.402	C5	C3	C6	110.476
C5	C3	H9	107.700	C6	C3	H9	107.700
H7	C1	H8	116.868	H10	C4	H11	107.841
H10	C4	H12	107.841	H11	C4	H12	106.859
H13	C5	H14	108.130	H13	C5	H15	107.309
H14	C5	H15	108.112	H16	C6	H17	108.130
H16	C6	H18	107.309	H17	C6	H18	108.112

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.463
2	C	0.236
3	C	0.187
4	C	-0.651
5	C	-0.586
6	C	-0.586
7	H	0.136
8	H	0.134
9	H	0.142
10	H	0.159
11	H	0.167
12	H	0.167
13	H	0.156
14	H	0.166
15	H	0.157
16	H	0.156
17	H	0.166
18	H	0.157

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

	x	y	z	Total
	0.291	0.429	0.000	0.518
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.181	-0.849	0.000
y	-0.849	-39.915	0.000
z	0.000	0.000	-41.944

Traceless
	x	y	z
x	1.748	-0.849	0.000
y	-0.849	0.648	0.000
z	0.000	0.000	-2.396

Polar
3z²-r²	-4.792
x²-y²	0.733
xy	-0.849
xz	0.000
yz	0.000

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

	x	y	z
x	10.681	0.912	0.000
y	0.912	12.103	0.000
z	0.000	0.000	9.355

<r²> (average value of r²) Å²

<r²>	190.174
(<r²>)^1/2	13.790

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

using model chemistry: B1B95/6-31+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: B1B95/6-31+G**

States and conformations

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