CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-235.584547
Energy at 298.15K	-235.596636
HF Energy	-235.584547
Nuclear repulsion energy	242.901036

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3108	18.54
2	A'	3062	3027	11.83
3	A'	3053	3018	20.53
4	A'	3044	3010	26.04
5	A'	3037	3002	67.71
6	A'	2968	2934	33.74
7	A'	2962	2928	5.60
8	A'	2957	2923	17.98
9	A'	1658	1639	22.57
10	A'	1463	1447	8.82
11	A'	1457	1441	8.85
12	A'	1444	1427	14.88
13	A'	1401	1385	0.36
14	A'	1367	1351	4.68
15	A'	1357	1342	11.33
16	A'	1295	1280	2.56
17	A'	1263	1249	0.18
18	A'	1150	1137	2.18
19	A'	1076	1063	11.53
20	A'	974	963	1.66
21	A'	935	925	1.27
22	A'	881	871	1.84
23	A'	717	709	1.42
24	A'	507	502	1.15
25	A'	431	426	0.89
26	A'	321	318	0.19
27	A'	269	266	0.48
28	A'	242	240	0.11
29	A"	3043	3008	17.34
30	A"	3032	2997	0.01
31	A"	3013	2979	19.05
32	A"	2964	2930	25.21
33	A"	1448	1432	0.13
34	A"	1439	1422	0.93
35	A"	1426	1410	11.01
36	A"	1343	1328	7.43
37	A"	1297	1283	2.37
38	A"	1090	1078	3.44
39	A"	1026	1014	0.19
40	A"	937	926	0.05
41	A"	901	891	2.04
42	A"	877	867	39.55
43	A"	717	709	0.95
44	A"	538	532	9.97
45	A"	249	247	0.10
46	A"	205	202	0.63
47	A"	168	166	0.21
48	A"	43	43	0.13

Unscaled Zero Point Vibrational Energy (zpe) 35095.3 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 34695.2 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/TZVP

A	B	C
0.14691	0.08273	0.08191

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.958	-1.821	0.000
C2	-0.063	-0.821	0.000
C3	-0.517	0.631	0.000
C4	1.419	-1.097	0.000
C5	-0.063	1.379	1.266
C6	-0.063	1.379	-1.266
H7	-0.648	-2.869	0.000
H8	-2.033	-1.624	0.000
H9	-1.620	0.615	0.000
H10	1.621	-2.176	0.000
H11	1.912	-0.659	-0.884
H12	1.912	-0.659	0.884
H13	-0.488	2.394	1.285
H14	-0.387	0.856	2.177
H15	1.033	1.482	1.303
H16	-0.488	2.394	-1.285
H17	-0.387	0.856	-2.177
H18	1.033	1.482	-1.303

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3414	2.4910	2.4848	3.5558	3.5558	1.0926	1.0928	2.5241	2.6031	3.2190	3.2190	4.4316	3.4972	4.0701	4.4316	3.4972	4.0701
C2	1.3414		1.5216	1.5074	2.5389	2.5389	2.1293	2.1270	2.1187	2.1612	2.1691	2.1691	3.4891	2.7675	2.8640	3.4891	2.7675	2.8640
C3	2.4910	1.5216		2.5948	1.5391	1.5391	3.5020	2.7169	1.1037	3.5285	2.8884	2.8884	2.1823	2.1927	2.1961	2.1823	2.1927	2.1961
C4	2.4848	1.5074	2.5948		3.1512	3.1512	2.7230	3.4920	3.4884	1.0983	1.1020	1.1020	4.1805	3.4376	2.9147	4.1805	3.4376	2.9147
C5	3.5558	2.5389	1.5391	3.1512		2.5320	4.4711	3.8081	2.1478	4.1328	3.5602	2.8637	1.1007	1.0998	1.1009	2.7784	3.4979	2.7948
C6	3.5558	2.5389	1.5391	3.1512	2.5320		4.4711	3.8081	2.1478	4.1328	2.8637	3.5602	2.7784	3.4979	2.7948	1.1007	1.0998	1.1009
H7	1.0926	2.1293	3.5020	2.7230	4.4711	4.4711		1.8617	3.6166	2.3726	3.4950	3.4950	5.4200	4.3222	4.8425	5.4200	4.3222	4.8425
H8	1.0928	2.1270	2.7169	3.4920	3.8081	3.8081	1.8617		2.2763	3.6952	4.1554	4.1554	4.4926	3.6873	4.5540	4.4926	3.6873	4.5540
H9	2.5241	2.1187	1.1037	3.4884	2.1478	2.1478	3.6166	2.2763		4.2775	3.8573	3.8573	2.4699	2.5137	3.0803	2.4699	2.5137	3.0803
H10	2.6031	2.1612	3.5285	1.0983	4.1328	4.1328	2.3726	3.6952	4.2775		1.7793	1.7793	5.1952	4.2389	3.9275	5.1952	4.2389	3.9275
H11	3.2190	2.1691	2.8884	1.1020	3.5602	2.8637	3.4950	4.1554	3.8573	1.7793		1.7672	4.4482	4.1171	3.1841	3.9044	3.0422	2.3522
H12	3.2190	2.1691	2.8884	1.1020	2.8637	3.5602	3.4950	4.1554	3.8573	1.7793	1.7672		3.9044	3.0422	2.3522	4.4482	4.1171	3.1841
H13	4.4316	3.4891	2.1823	4.1805	1.1007	2.7784	5.4200	4.4926	2.4699	5.1952	4.4482	3.9044		1.7812	1.7736	2.5704	3.7902	3.1376
H14	3.4972	2.7675	2.1927	3.4376	1.0998	3.4979	4.3222	3.6873	2.5137	4.2389	4.1171	3.0422	1.7812		1.7811	3.7902	4.3545	3.8107
H15	4.0701	2.8640	2.1961	2.9147	1.1009	2.7948	4.8425	4.5540	3.0803	3.9275	3.1841	2.3522	1.7736	1.7811		3.1376	3.8107	2.6063
H16	4.4316	3.4891	2.1823	4.1805	2.7784	1.1007	5.4200	4.4926	2.4699	5.1952	3.9044	4.4482	2.5704	3.7902	3.1376		1.7812	1.7736
H17	3.4972	2.7675	2.1927	3.4376	3.4979	1.0998	4.3222	3.6873	2.5137	4.2389	3.0422	4.1171	3.7902	4.3545	3.8107	1.7812		1.7811
H18	4.0701	2.8640	2.1961	2.9147	2.7948	1.1009	4.8425	4.5540	3.0803	3.9275	2.3522	3.1841	3.1376	3.8107	2.6063	1.7736	1.7811

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	120.795	C1	C2	C4	121.323
C2	C1	H7	121.708	C2	C1	H8	121.464
C2	C3	C5	112.090	C2	C3	C6	112.090
C2	C3	H9	106.528	C2	C4	H10	111.105
C2	C4	H11	111.515	C2	C4	H12	111.515
C3	C2	C4	117.882	C3	C5	H13	110.417
C3	C5	H14	111.290	C3	C5	H15	111.500
C3	C6	H16	110.417	C3	C6	H17	111.290
C3	C6	H18	111.500	C5	C3	C6	110.680
C5	C3	H9	107.577	C6	C3	H9	107.577
H7	C1	H8	116.828	H10	C4	H11	107.941
H10	C4	H12	107.941	H11	C4	H12	106.613
H13	C5	H14	108.083	H13	C5	H15	107.334
H14	C5	H15	108.060	H16	C6	H17	108.083
H16	C6	H18	107.334	H17	C6	H18	108.060

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.230
2	C	0.007
3	C	-0.030
4	C	-0.427
5	C	-0.404
6	C	-0.404
7	H	0.097
8	H	0.100
9	H	0.126
10	H	0.128
11	H	0.137
12	H	0.137
13	H	0.126
14	H	0.132
15	H	0.122
16	H	0.126
17	H	0.132
18	H	0.122

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

	x	y	z	Total
	0.302	0.420	0.000	0.517
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.558	-0.871	0.000
y	-0.871	-40.335	0.000
z	0.000	0.000	-42.245

Traceless
	x	y	z
x	1.732	-0.871	0.000
y	-0.871	0.567	0.000
z	0.000	0.000	-2.299

Polar
3z²-r²	-4.599
x²-y²	0.777
xy	-0.871
xz	0.000
yz	0.000

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

	x	y	z
x	11.251	0.865	0.000
y	0.865	12.730	0.000
z	0.000	0.000	9.647

<r²> (average value of r²) Å²

<r²>	192.233
(<r²>)^1/2	13.865

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

using model chemistry: PBEPBEultrafine/TZVP

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/TZVP

States and conformations

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