CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-234.229762
Energy at 298.15K	-234.241930
HF Energy	-234.229762
Nuclear repulsion energy	241.979202

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 PBEPBEultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3126	18.70
2	A'	3073	3045	9.57
3	A'	3064	3036	24.11
4	A'	3060	3032	16.71
5	A'	3052	3024	60.01
6	A'	2980	2953	26.13
7	A'	2978	2951	3.81
8	A'	2973	2946	13.44
9	A'	1668	1653	12.34
10	A'	1527	1513	11.31
11	A'	1524	1510	9.94
12	A'	1508	1494	13.37
13	A'	1452	1439	0.29
14	A'	1414	1401	9.26
15	A'	1401	1389	12.16
16	A'	1328	1316	3.16
17	A'	1275	1264	0.68
18	A'	1177	1167	3.84
19	A'	1107	1097	20.44
20	A'	1012	1003	2.37
21	A'	944	935	0.87
22	A'	879	871	2.11
23	A'	714	708	1.51
24	A'	507	502	2.24
25	A'	434	431	0.38
26	A'	323	320	0.37
27	A'	280	277	0.29
28	A'	250	248	0.23
29	A"	3058	3030	15.96
30	A"	3047	3019	1.36
31	A"	3028	3001	19.50
32	A"	2976	2949	19.49
33	A"	1517	1504	1.03
34	A"	1505	1491	0.98
35	A"	1495	1481	11.63
36	A"	1390	1378	9.07
37	A"	1322	1310	2.15
38	A"	1103	1093	1.81
39	A"	1061	1051	4.42
40	A"	961	952	0.16
41	A"	931	923	3.95
42	A"	892	884	49.58
43	A"	724	718	0.60
44	A"	536	531	9.39
45	A"	264	262	0.07
46	A"	207	205	0.77
47	A"	169	167	0.42
48	A"	33	33	0.08

Unscaled Zero Point Vibrational Energy (zpe) 35638.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 35314.6 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 PBEPBEultrafine/3-21G

A	B	C
0.14550	0.08243	0.08149

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.770	-1.078	0.000
C2	-0.487	-0.669	0.000
C3	-0.132	0.820	0.000
C4	0.665	-1.661	0.000
C5	0.665	1.211	1.272
C6	0.665	1.211	-1.272
H7	-2.035	-2.141	0.000
H8	-2.598	-0.362	0.000
H9	-1.085	1.386	0.000
H10	0.286	-2.697	0.000
H11	1.305	-1.525	-0.892
H12	1.305	-1.525	0.892
H13	0.849	2.300	1.285
H14	0.105	0.935	2.183
H15	1.643	0.698	1.289
H16	0.849	2.300	-1.285
H17	0.105	0.935	-2.183
H18	1.643	0.698	-1.289

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3461	2.5067	2.5031	3.5755	3.5755	1.0951	1.0953	2.5577	2.6169	3.2319	3.2319	4.4635	3.5118	4.0578	4.4635	3.5118	4.0578
C2	1.3461		1.5309	1.5202	2.5456	2.5456	2.1356	2.1332	2.1405	2.1705	2.1767	2.1767	3.5008	2.7732	2.8409	3.5008	2.7732	2.8409
C3	2.5067	1.5309		2.6062	1.5514	1.5514	3.5193	2.7342	1.1079	3.5421	2.8912	2.8912	2.1924	2.1989	2.1977	2.1924	2.1989	2.1977
C4	2.5031	1.5202	2.6062		3.1414	3.1414	2.7418	3.5120	3.5139	1.1029	1.1061	1.1061	4.1691	3.4383	2.8615	4.1691	3.4383	2.8615
C5	3.5755	2.5456	1.5514	3.1414		2.5448	4.4877	3.8389	2.1702	4.1274	3.5466	2.8353	1.1051	1.1040	1.1047	2.7863	3.5113	2.7898
C6	3.5755	2.5456	1.5514	3.1414	2.5448		4.4877	3.8389	2.1702	4.1274	2.8353	3.5466	2.7863	3.5113	2.7898	1.1051	1.1040	1.1047
H7	1.0951	2.1356	3.5193	2.7418	4.4877	4.4877		1.8659	3.6526	2.3870	3.5109	3.5109	5.4490	4.3365	4.8219	5.4490	4.3365	4.8219
H8	1.0953	2.1332	2.7342	3.5120	3.8389	3.8389	1.8659		2.3120	3.7113	4.1688	4.1688	4.5409	3.7085	4.5579	4.5409	3.7085	4.5579
H9	2.5577	2.1405	1.1079	3.5139	2.1702	2.1702	3.6526	2.3120		4.3074	3.8702	3.8702	2.4953	2.5266	3.0946	2.4953	2.5266	3.0946
H10	2.6169	2.1705	3.5421	1.1029	4.1274	4.1274	2.3870	3.7113	4.3074		1.7906	1.7906	5.1909	4.2419	3.8774	5.1909	4.2419	3.8774
H11	3.2319	2.1767	2.8912	1.1061	3.5466	2.8353	3.5109	4.1688	3.8702	1.7906		1.7837	4.4252	4.1167	3.1331	3.8726	3.0265	2.2839
H12	3.2319	2.1767	2.8912	1.1061	2.8353	3.5466	3.5109	4.1688	3.8702	1.7906	1.7837		3.8726	3.0265	2.2839	4.4252	4.1167	3.1331
H13	4.4635	3.5008	2.1924	4.1691	1.1051	2.7863	5.4490	4.5409	2.4953	5.1909	4.4252	3.8726		1.7953	1.7882	2.5708	3.8010	3.1349
H14	3.5118	2.7732	2.1989	3.4383	1.1040	3.5113	4.3365	3.7085	2.5266	4.2419	4.1167	3.0265	1.7953		1.7948	3.8010	4.3661	3.8054
H15	4.0578	2.8409	2.1977	2.8615	1.1047	2.7898	4.8219	4.5579	3.0946	3.8774	3.1331	2.2839	1.7882	1.7948		3.1349	3.8054	2.5789
H16	4.4635	3.5008	2.1924	4.1691	2.7863	1.1051	5.4490	4.5409	2.4953	5.1909	3.8726	4.4252	2.5708	3.8010	3.1349		1.7953	1.7882
H17	3.5118	2.7732	2.1989	3.4383	3.5113	1.1040	4.3365	3.7085	2.5266	4.2419	3.0265	4.1167	3.8010	4.3661	3.8054	1.7953		1.7948
H18	4.0578	2.8409	2.1977	2.8615	2.7898	1.1047	4.8219	4.5579	3.0946	3.8774	2.2839	3.1331	3.1349	3.8054	2.5789	1.7882	1.7948

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	121.085	C1	C2	C4	121.574
C2	C1	H7	121.707	C2	C1	H8	121.461
C2	C3	C5	111.353	C2	C3	C6	111.353
C2	C3	H9	107.333	C2	C4	H10	110.674
C2	C4	H11	110.970	C2	C4	H12	110.970
C3	C2	C4	117.341	C3	C5	H13	110.098
C3	C5	H14	110.677	C3	C5	H15	110.539
C3	C6	H16	110.098	C3	C6	H17	110.677
C3	C6	H18	110.539	C5	C3	C6	110.196
C5	C3	H9	108.231	C6	C3	H9	108.231
H7	C1	H8	116.831	H10	C4	H11	108.315
H10	C4	H12	108.315	H11	C4	H12	107.477
H13	C5	H14	108.715	H13	C5	H15	108.038
H14	C5	H15	108.705	H16	C6	H17	108.715
H16	C6	H18	108.038	H17	C6	H18	108.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.402
2	C	0.081
3	C	-0.328
4	C	-0.647
5	C	-0.567
6	C	-0.567
7	H	0.182
8	H	0.183
9	H	0.209
10	H	0.211
11	H	0.216
12	H	0.216
13	H	0.200
14	H	0.208
15	H	0.199
16	H	0.200
17	H	0.208
18	H	0.199

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

	x	y	z	Total
	0.469	0.166	0.000	0.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.180	-0.561	0.000
y	-0.561	-38.385	0.000
z	0.000	0.000	-41.361

Traceless
	x	y	z
x	0.693	-0.561	0.000
y	-0.561	1.886	0.000
z	0.000	0.000	-2.578

Polar
3z²-r²	-5.157
x²-y²	-0.795
xy	-0.561
xz	0.000
yz	0.000

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

	x	y	z
x	10.334	0.968	0.000
y	0.968	9.651	0.000
z	0.000	0.000	7.188

<r²> (average value of r²) Å²

<r²>	192.344
(<r²>)^1/2	13.869

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

using model chemistry: PBEPBEultrafine/3-21G

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: PBEPBEultrafine/3-21G

States and conformations

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