CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-233.500552
Energy at 298.15K	-233.512862
HF Energy	-232.881471
Nuclear repulsion energy	241.501629

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 CCD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3055	20.05
2	A'	3121	2985	12.57
3	A'	3110	2975	41.85
4	A'	3102	2967	0.60
5	A'	3100	2965	68.27
6	A'	3039	2906	13.37
7	A'	3033	2901	9.68
8	A'	3026	2895	14.58
9	A'	1714	1640	2.69
10	A'	1589	1520	5.21
11	A'	1588	1519	10.25
12	A'	1578	1510	7.29
13	A'	1516	1450	0.70
14	A'	1484	1419	6.47
15	A'	1473	1409	7.97
16	A'	1388	1327	1.68
17	A'	1319	1261	0.49
18	A'	1230	1177	2.58
19	A'	1151	1101	12.23
20	A'	1055	1009	1.54
21	A'	966	924	0.26
22	A'	887	848	1.19
23	A'	713	682	0.87
24	A'	523	501	1.52
25	A'	453	433	0.32
26	A'	335	321	0.25
27	A'	287	275	0.17
28	A'	258	247	0.13
29	A"	3106	2971	4.40
30	A"	3097	2963	19.92
31	A"	3090	2955	16.25
32	A"	3032	2900	18.45
33	A"	1583	1514	0.43
34	A"	1571	1502	0.71
35	A"	1564	1496	8.07
36	A"	1462	1399	6.01
37	A"	1391	1330	1.27
38	A"	1148	1098	1.77
39	A"	1107	1059	2.26
40	A"	991	948	0.69
41	A"	965	923	1.38
42	A"	940	899	40.06
43	A"	744	711	0.62
44	A"	554	530	7.93
45	A"	275	263	0.12
46	A"	217	208	0.56
47	A"	157	150	0.21
48	A"	22	21	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36623.2 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 35030.1 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 CCD/3-21G*

A	B	C
0.14453	0.08181	0.08097

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

Geometric Data calculated at CCD/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.771	-1.076	0.000
C2	-0.490	-0.671	0.000
C3	-0.127	0.822	0.000
C4	0.666	-1.676	0.000
C5	0.666	1.218	1.279
C6	0.666	1.218	-1.279
H7	-2.042	-2.133	0.000
H8	-2.599	-0.367	0.000
H9	-1.075	1.386	0.000
H10	0.275	-2.703	0.000
H11	1.300	-1.548	-0.890
H12	1.300	-1.548	0.890
H13	0.834	2.304	1.298
H14	0.108	0.931	2.181
H15	1.645	0.718	1.295
H16	0.834	2.304	-1.298
H17	0.108	0.931	-2.181
H18	1.645	0.718	-1.295

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3438	2.5111	2.5098	3.5833	3.5833	1.0906	1.0907	2.5590	2.6136	3.2314	3.2314	4.4612	3.5093	4.0696	4.4612	3.5093	4.0696
C2	1.3438		1.5362	1.5322	2.5572	2.5572	2.1327	2.1310	2.1384	2.1715	2.1827	2.1827	3.5056	2.7711	2.8567	3.5056	2.7711	2.8567
C3	2.5111	1.5362		2.6214	1.5567	1.5567	3.5212	2.7427	1.1026	3.5481	2.9067	2.9067	2.1925	2.1965	2.1976	2.1925	2.1965	2.1976
C4	2.5098	1.5322	2.6214		3.1638	3.1638	2.7470	3.5181	3.5226	1.0989	1.0996	1.0996	4.1902	3.4445	2.8920	4.1902	3.4445	2.8920
C5	3.5833	2.5572	1.5567	3.1638		2.5587	4.4944	3.8484	2.1674	4.1425	3.5718	2.8642	1.0998	1.0990	1.0989	2.8023	3.5171	2.7992
C6	3.5833	2.5572	1.5567	3.1638	2.5587		4.4944	3.8484	2.1674	4.1425	2.8642	3.5718	2.8023	3.5171	2.7992	1.0998	1.0990	1.0989
H7	1.0906	2.1327	3.5212	2.7470	4.4944	4.4944		1.8516	3.6494	2.3866	3.5074	3.5074	5.4451	4.3319	4.8370	5.4451	4.3319	4.8370
H8	1.0907	2.1310	2.7427	3.5181	3.8484	3.8484	1.8516		2.3228	3.7038	4.1698	4.1698	4.5396	3.7104	4.5676	4.5396	3.7104	4.5676
H9	2.5590	2.1384	1.1026	3.5226	2.1674	2.1674	3.6494	2.3228		4.3061	3.8784	3.8784	2.4847	2.5226	3.0857	2.4847	2.5226	3.0857
H10	2.6136	2.1715	3.5481	1.0989	4.1425	4.1425	2.3866	3.7038	4.3061		1.7817	1.7817	5.2030	4.2413	3.9054	5.2030	4.2413	3.9054
H11	3.2314	2.1827	2.9067	1.0996	3.5718	2.8642	3.5074	4.1698	3.8784	1.7817		1.7798	4.4552	4.1229	3.1667	3.9023	3.0388	2.3276
H12	3.2314	2.1827	2.9067	1.0996	2.8642	3.5718	3.5074	4.1698	3.8784	1.7817	1.7798		3.9023	3.0388	2.3276	4.4552	4.1229	3.1667
H13	4.4612	3.5056	2.1925	4.1902	1.0998	2.8023	5.4451	4.5396	2.4847	5.2030	4.4552	3.9023		1.7874	1.7820	2.5963	3.8106	3.1466
H14	3.5093	2.7711	2.1965	3.4445	1.0990	3.5171	4.3319	3.7104	2.5226	4.2413	4.1229	3.0388	1.7874		1.7870	3.8106	4.3624	3.8070
H15	4.0696	2.8567	2.1976	2.8920	1.0989	2.7992	4.8370	4.5676	3.0857	3.9054	3.1667	2.3276	1.7820	1.7870		3.1466	3.8070	2.5904
H16	4.4612	3.5056	2.1925	4.1902	2.8023	1.0998	5.4451	4.5396	2.4847	5.2030	3.9023	4.4552	2.5963	3.8106	3.1466		1.7874	1.7820
H17	3.5093	2.7711	2.1965	3.4445	3.5171	1.0990	4.3319	3.7104	2.5226	4.2413	3.0388	4.1229	3.8106	4.3624	3.8070	1.7874		1.7870
H18	4.0696	2.8567	2.1976	2.8920	2.7992	1.0989	4.8370	4.5676	3.0857	3.9054	2.3276	3.1667	3.1466	3.8070	2.5904	1.7820	1.7870

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	121.221	C1	C2	C4	121.411
C2	C1	H7	121.997	C2	C1	H8	121.828
C2	C3	C5	111.536	C2	C3	C6	111.536
C2	C3	H9	107.112	C2	C4	H10	110.152
C2	C4	H11	111.001	C2	C4	H12	111.001
C3	C2	C4	117.368	C3	C5	H13	110.049
C3	C5	H14	110.412	C3	C5	H15	110.507
C3	C6	H16	110.049	C3	C6	H17	110.412
C3	C6	H18	110.507	C5	C3	C6	110.536
C5	C3	H9	107.964	C6	C3	H9	107.964
H7	C1	H8	116.175	H10	C4	H11	108.269
H10	C4	H12	108.269	H11	C4	H12	108.050
H13	C5	H14	108.752	H13	C5	H15	108.282
H14	C5	H15	108.785	H16	C6	H17	108.752
H16	C6	H18	108.282	H17	C6	H18	108.785

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H12 (2,3-dimethylbut-1-ene)

using model chemistry: CCD/3-21G*

States and conformations

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