CCCBDB calculation results Page

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

Energy calculated at QCISD/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.169067
Energy at 298.15K	-235.181344
HF Energy	-234.201581
Nuclear repulsion energy	242.027486

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 QCISD/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3133	20.01
2	A'	3145	3047	10.61
3	A'	3123	3025	27.33
4	A'	3112	3015	32.28
5	A'	3105	3008	82.49
6	A'	3038	2943	2.79
7	A'	3034	2939	41.10
8	A'	3029	2934	13.40
9	A'	1714	1660	16.25
10	A'	1504	1457	5.12
11	A'	1501	1454	5.99
12	A'	1489	1443	10.55
13	A'	1455	1410	0.58
14	A'	1414	1370	2.93
15	A'	1409	1365	4.66
16	A'	1346	1304	3.45
17	A'	1320	1279	0.31
18	A'	1190	1153	1.49
19	A'	1109	1074	5.89
20	A'	1005	974	0.99
21	A'	978	948	0.57
22	A'	912	883	0.97
23	A'	738	715	0.75
24	A'	517	501	0.63
25	A'	441	427	1.03
26	A'	331	320	0.12
27	A'	282	274	0.35
28	A'	254	246	0.12
29	A"	3110	3012	14.57
30	A"	3102	3005	7.86
31	A"	3094	2997	21.18
32	A"	3027	2932	26.33
33	A"	1493	1447	0.24
34	A"	1482	1435	1.82
35	A"	1473	1427	5.31
36	A"	1392	1348	4.73
37	A"	1340	1298	2.02
38	A"	1137	1102	3.06
39	A"	1054	1021	0.18
40	A"	968	937	0.12
41	A"	921	892	12.06
42	A"	916	888	26.05
43	A"	733	710	0.84
44	A"	548	531	8.14
45	A"	264	256	0.11
46	A"	205	199	0.48
47	A"	172	166	0.08
48	A"	29	29	0.08

Unscaled Zero Point Vibrational Energy (zpe) 36094.6 cm^-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 34964.8 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 QCISD/aug-cc-pVDZ

A	B	C
0.14572	0.08234	0.08132

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

Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.769	-1.072	0.000
C2	-0.478	-0.670	0.000
C3	-0.123	0.815	0.000
C4	0.660	-1.675	0.000
C5	0.660	1.216	1.269
C6	0.660	1.216	-1.269
H7	-2.039	-2.134	0.000
H8	-2.591	-0.348	0.000
H9	-1.077	1.374	0.000
H10	0.271	-2.706	0.000
H11	1.303	-1.551	-0.890
H12	1.303	-1.551	0.890
H13	0.816	2.309	1.294
H14	0.114	0.924	2.182
H15	1.655	0.737	1.292
H16	0.816	2.309	-1.294
H17	0.114	0.924	-2.182
H18	1.655	0.737	-1.292

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3519	2.5041	2.5030	3.5701	3.5701	1.0954	1.0956	2.5419	2.6134	3.2342	3.2342	4.4485	3.5059	4.0825	4.4485	3.5059	4.0825
C2	1.3519		1.5267	1.5186	2.5420	2.5420	2.1396	2.1370	2.1298	2.1693	2.1775	2.1775	3.4962	2.7664	2.8636	3.4962	2.7664	2.8636
C3	2.5041	1.5267		2.6099	1.5438	1.5438	3.5164	2.7280	1.1062	3.5426	2.9021	2.9021	2.1882	2.1978	2.1993	2.1882	2.1978	2.1993
C4	2.5030	1.5186	2.6099		3.1568	3.1568	2.7378	3.5116	3.5091	1.1021	1.1047	1.1047	4.1915	3.4372	2.9113	4.1915	3.4372	2.9113
C5	3.5701	2.5420	1.5438	3.1568		2.5373	4.4848	3.8240	2.1571	4.1402	3.5676	2.8658	1.1045	1.1038	1.1046	2.7903	3.5061	2.7888
C6	3.5701	2.5420	1.5438	3.1568	2.5373		4.4848	3.8240	2.1571	4.1402	2.8658	3.5676	2.7903	3.5061	2.7888	1.1045	1.1038	1.1046
H7	1.0954	2.1396	3.5164	2.7378	4.4848	4.4848		1.8695	3.6370	2.3794	3.5072	3.5072	5.4372	4.3296	4.8534	5.4372	4.3296	4.8534
H8	1.0956	2.1370	2.7280	3.5116	3.8240	3.8240	1.8695		2.2922	3.7081	4.1718	4.1718	4.5099	3.7006	4.5688	4.5099	3.7006	4.5688
H9	2.5419	2.1298	1.1062	3.5091	2.1571	2.1571	3.6370	2.2922		4.2967	3.8747	3.8747	2.4766	2.5266	3.0890	2.4766	2.5266	3.0890
H10	2.6134	2.1693	3.5426	1.1021	4.1402	4.1402	2.3794	3.7081	4.2967		1.7864	1.7864	5.2077	4.2381	3.9291	5.2077	4.2381	3.9291
H11	3.2342	2.1775	2.9021	1.1047	3.5676	2.8658	3.5072	4.1718	3.8747	1.7864		1.7795	4.4614	4.1203	3.1810	3.9115	3.0348	2.3494
H12	3.2342	2.1775	2.9021	1.1047	2.8658	3.5676	3.5072	4.1718	3.8747	1.7864	1.7795		3.9115	3.0348	2.3494	4.4614	4.1203	3.1810
H13	4.4485	3.4962	2.1882	4.1915	1.1045	2.7903	5.4372	4.5099	2.4766	5.2077	4.4614	3.9115		1.7892	1.7820	2.5877	3.8072	3.1405
H14	3.5059	2.7664	2.1978	3.4372	1.1038	3.5061	4.3296	3.7006	2.5266	4.2381	4.1203	3.0348	1.7892		1.7897	3.8072	4.3646	3.8056
H15	4.0825	2.8636	2.1993	2.9113	1.1046	2.7888	4.8534	4.5688	3.0890	3.9291	3.1810	2.3494	1.7820	1.7897		3.1405	3.8056	2.5844
H16	4.4485	3.4962	2.1882	4.1915	2.7903	1.1045	5.4372	4.5099	2.4766	5.2077	3.9115	4.4614	2.5877	3.8072	3.1405		1.7892	1.7820
H17	3.5059	2.7664	2.1978	3.4372	3.5061	1.1038	4.3296	3.7006	2.5266	4.2381	3.0348	4.1203	3.8072	4.3646	3.8056	1.7892		1.7897
H18	4.0825	2.8636	2.1993	2.9113	2.7888	1.1046	4.8534	4.5688	3.0890	3.9291	2.3494	3.1810	3.1405	3.8056	2.5844	1.7820	1.7897

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	120.769	C1	C2	C4	121.264
C2	C1	H7	121.565	C2	C1	H8	121.295
C2	C3	C5	111.761	C2	C3	C6	111.761
C2	C3	H9	106.898	C2	C4	H10	110.736
C2	C4	H11	111.233	C2	C4	H12	111.233
C3	C2	C4	117.968	C3	C5	H13	110.335
C3	C5	H14	111.126	C3	C5	H15	111.203
C3	C6	H16	110.335	C3	C6	H17	111.126
C3	C6	H18	111.203	C5	C3	C6	110.522
C5	C3	H9	107.836	C6	C3	H9	107.836
H7	C1	H8	117.140	H10	C4	H11	108.093
H10	C4	H12	108.093	H11	C4	H12	107.303
H13	C5	H14	108.233	H13	C5	H15	107.546
H14	C5	H15	108.270	H16	C6	H17	108.233
H16	C6	H18	107.546	H17	C6	H18	108.270

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/aug-cc-pVDZ

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: QCISD/aug-cc-pVDZ

States and conformations

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