CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-235.567317
Energy at 298.15K	-235.579393
HF Energy	-235.567317
Nuclear repulsion energy	242.626630

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3113	21.73
2	A'	3059	3031	14.25
3	A'	3052	3024	22.16
4	A'	3044	3016	26.89
5	A'	3035	3008	74.63
6	A'	2967	2940	35.28
7	A'	2960	2933	5.18
8	A'	2955	2928	19.30
9	A'	1660	1644	18.81
10	A'	1463	1450	11.18
11	A'	1456	1442	6.43
12	A'	1440	1427	13.93
13	A'	1395	1383	0.92
14	A'	1364	1351	4.54
15	A'	1353	1341	10.63
16	A'	1291	1279	2.64
17	A'	1261	1250	0.15
18	A'	1147	1137	2.15
19	A'	1071	1062	11.93
20	A'	969	960	1.76
21	A'	933	925	1.09
22	A'	881	873	1.92
23	A'	716	710	1.44
24	A'	506	502	1.24
25	A'	425	422	0.85
26	A'	321	318	0.24
27	A'	269	267	0.51
28	A'	247	245	0.03
29	A"	3042	3015	19.61
30	A"	3031	3003	0.05
31	A"	3011	2983	23.25
32	A"	2962	2935	25.81
33	A"	1446	1433	0.02
34	A"	1439	1426	0.89
35	A"	1423	1410	11.09
36	A"	1340	1328	7.19
37	A"	1293	1282	2.27
38	A"	1091	1081	2.82
39	A"	1024	1014	0.27
40	A"	935	927	0.09
41	A"	898	890	2.33
42	A"	875	867	37.77
43	A"	718	712	0.78
44	A"	537	532	9.22
45	A"	248	246	0.08
46	A"	209	207	0.55
47	A"	156	154	0.20
48	A"	48	47	0.17

Unscaled Zero Point Vibrational Energy (zpe) 35052.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 34733.9 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 PBEPBE/6-311G**

A	B	C
0.14656	0.08253	0.08173

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.958	-1.823	0.000
C2	-0.063	-0.821	0.000
C3	-0.518	0.633	0.000
C4	1.421	-1.098	0.000
C5	-0.063	1.381	1.268
C6	-0.063	1.381	-1.268
H7	-0.646	-2.871	0.000
H8	-2.034	-1.627	0.000
H9	-1.623	0.617	0.000
H10	1.620	-2.179	0.000
H11	1.916	-0.663	-0.884
H12	1.916	-0.663	0.884
H13	-0.487	2.398	1.288
H14	-0.390	0.857	2.179
H15	1.034	1.481	1.306
H16	-0.487	2.398	-1.288
H17	-0.390	0.857	-2.179
H18	1.034	1.481	-1.306

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3428	2.4941	2.4865	3.5595	3.5595	1.0935	1.0936	2.5290	2.6026	3.2224	3.2224	4.4374	3.4999	4.0722	4.4374	3.4999	4.0722
C2	1.3428		1.5231	1.5098	2.5410	2.5410	2.1308	2.1288	2.1216	2.1630	2.1733	2.1733	3.4925	2.7695	2.8648	3.4925	2.7695	2.8648
C3	2.4941	1.5231		2.5991	1.5410	1.5410	3.5055	2.7205	1.1047	3.5324	2.8952	2.8952	2.1851	2.1942	2.1985	2.1851	2.1942	2.1985
C4	2.4865	1.5098	2.5991		3.1555	3.1555	2.7227	3.4948	3.4939	1.0991	1.1030	1.1030	4.1855	3.4425	2.9167	4.1855	3.4425	2.9167
C5	3.5595	2.5410	1.5410	3.1555		2.5359	4.4748	3.8126	2.1500	4.1372	3.5672	2.8704	1.1016	1.1007	1.1020	2.7827	3.5019	2.8000
C6	3.5595	2.5410	1.5410	3.1555	2.5359		4.4748	3.8126	2.1500	4.1372	2.8704	3.5672	2.7827	3.5019	2.8000	1.1016	1.1007	1.1020
H7	1.0935	2.1308	3.5055	2.7227	4.4748	4.4748		1.8637	3.6223	2.3693	3.4956	3.4956	5.4258	4.3252	4.8436	5.4258	4.3252	4.8436
H8	1.0936	2.1288	2.7205	3.4948	3.8126	3.8126	1.8637		2.2815	3.6954	4.1603	4.1603	4.4997	3.6901	4.5574	4.4997	3.6901	4.5574
H9	2.5290	2.1216	1.1047	3.4939	2.1500	2.1500	3.6223	2.2815		4.2822	3.8653	3.8653	2.4734	2.5148	3.0833	2.4734	2.5148	3.0833
H10	2.6026	2.1630	3.5324	1.0991	4.1372	4.1372	2.3693	3.6954	4.2822		1.7802	1.7802	5.2004	4.2434	3.9300	5.2004	4.2434	3.9300
H11	3.2224	2.1733	2.8952	1.1030	3.5672	2.8704	3.4956	4.1603	3.8653	1.7802		1.7688	4.4558	4.1243	3.1892	3.9114	3.0498	2.3557
H12	3.2224	2.1733	2.8952	1.1030	2.8704	3.5672	3.4956	4.1603	3.8653	1.7802	1.7688		3.9114	3.0498	2.3557	4.4558	4.1243	3.1892
H13	4.4374	3.4925	2.1851	4.1855	1.1016	2.7827	5.4258	4.4997	2.4734	5.2004	4.4558	3.9114		1.7828	1.7755	2.5750	3.7948	3.1433
H14	3.4999	2.7695	2.1942	3.4425	1.1007	3.5019	4.3252	3.6901	2.5148	4.2434	4.1243	3.0498	1.7828		1.7826	3.7948	4.3580	3.8162
H15	4.0722	2.8648	2.1985	2.9167	1.1020	2.8000	4.8436	4.5574	3.0833	3.9300	3.1892	2.3557	1.7755	1.7826		3.1433	3.8162	2.6127
H16	4.4374	3.4925	2.1851	4.1855	2.7827	1.1016	5.4258	4.4997	2.4734	5.2004	3.9114	4.4558	2.5750	3.7948	3.1433		1.7828	1.7755
H17	3.4999	2.7695	2.1942	3.4425	3.5019	1.1007	4.3252	3.6901	2.5148	4.2434	3.0498	4.1243	3.7948	4.3580	3.8162	1.7828		1.7826
H18	4.0722	2.8648	2.1985	2.9167	2.8000	1.1020	4.8436	4.5574	3.0833	3.9300	2.3557	3.1892	3.1433	3.8162	2.6127	1.7755	1.7826

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	120.853	C1	C2	C4	121.191
C2	C1	H7	121.657	C2	C1	H8	121.454
C2	C3	C5	112.046	C2	C3	C6	112.046
C2	C3	H9	106.595	C2	C4	H10	111.028
C2	C4	H11	111.613	C2	C4	H12	111.613
C3	C2	C4	117.956	C3	C5	H13	110.452
C3	C5	H14	111.228	C3	C5	H15	111.490
C3	C6	H16	110.452	C3	C6	H17	111.228
C3	C6	H18	111.490	C5	C3	C6	110.734
C5	C3	H9	107.563	C6	C3	H9	107.563
H7	C1	H8	116.889	H10	C4	H11	107.884
H10	C4	H12	107.884	H11	C4	H12	106.603
H13	C5	H14	108.100	H13	C5	H15	107.365
H14	C5	H15	108.051	H16	C6	H17	108.100
H16	C6	H18	107.365	H17	C6	H18	108.051

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.190
2	C	-0.088
3	C	-0.243
4	C	-0.293
5	C	-0.306
6	C	-0.306
7	H	0.097
8	H	0.098
9	H	0.128
10	H	0.120
11	H	0.129
12	H	0.129
13	H	0.120
14	H	0.125
15	H	0.117
16	H	0.120
17	H	0.125
18	H	0.117

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

	x	y	z	Total
	0.289	0.381	0.000	0.479
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.373	-0.765	0.000
y	-0.765	-40.061	0.000
z	0.000	0.000	-41.995

Traceless
	x	y	z
x	1.656	-0.765	0.000
y	-0.765	0.623	0.000
z	0.000	0.000	-2.279

Polar
3z²-r²	-4.557
x²-y²	0.689
xy	-0.765
xz	0.000
yz	0.000

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

	x	y	z
x	10.793	0.779	0.000
y	0.779	12.250	0.000
z	0.000	0.000	8.986

<r²> (average value of r²) Å²

<r²>	192.471
(<r²>)^1/2	13.873

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

using model chemistry: PBEPBE/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: PBEPBE/6-311G**

States and conformations

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