CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-236.618449
Energy at 298.15K
HF Energy	-235.445559
Nuclear repulsion energy	265.116696

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 MP2=FULL/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVTZ

A	B	C
0.14341	0.09853	0.06404

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.764	0.000
C2	0.000	-0.764	0.000
H3	-1.044	1.085	0.000
H4	1.044	-1.085	0.000
C5	0.677	1.330	1.238
C6	0.677	1.330	-1.238
C7	-0.677	-1.330	1.238
C8	-0.677	-1.330	-1.238
H9	1.697	0.955	1.309
H10	1.697	0.955	-1.309
H11	-1.697	-0.955	1.309
H12	-1.697	-0.955	-1.309
H13	0.726	2.414	1.185
H14	0.158	1.067	2.153
H15	0.726	2.414	-1.185
H16	0.158	1.067	-2.153
H17	-0.726	-2.414	1.185
H18	-0.158	-1.067	2.153
H19	-0.726	-2.414	-1.185
H20	-0.158	-1.067	-2.153

Atom - Atom Distances (Å)

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5288	1.0918	2.1237	1.5204	1.5204	2.5255	2.5255	2.1513	2.1513	2.7476	2.7476	2.1569	2.1797	2.1569	2.1797	3.4689	2.8310	3.4689	2.8310
C2	1.5288		2.1237	1.0918	2.5255	2.5255	1.5204	1.5204	2.7476	2.7476	2.1513	2.1513	3.4689	2.8310	3.4689	2.8310	2.1569	2.1797	2.1569	2.1797
H3	1.0918	2.1237		3.0112	2.1339	2.1339	2.7389	2.7389	3.0396	3.0396	2.5106	2.5106	2.5102	2.4653	2.5102	2.4653	3.7081	3.1707	3.7081	3.1707
H4	2.1237	1.0918	3.0112		2.7389	2.7389	2.1339	2.1339	2.5106	2.5106	3.0396	3.0396	3.7081	3.1707	3.7081	3.1707	2.5102	2.4653	2.5102	2.4653
C5	1.5204	2.5255	2.1339	2.7389		2.4766	2.9848	3.8785	1.0888	2.7690	3.2958	4.1647	1.0863	1.0840	2.6552	3.4407	3.9985	2.6981	4.6753	4.2360
C6	1.5204	2.5255	2.1339	2.7389	2.4766		3.8785	2.9848	2.7690	1.0888	4.1647	3.2958	2.6552	3.4407	1.0863	1.0840	4.6753	4.2360	3.9985	2.6981
C7	2.5255	1.5204	2.7389	2.1339	2.9848	3.8785		2.4766	3.2958	4.1647	1.0888	2.7690	3.9985	2.6981	4.6753	4.2360	1.0863	1.0840	2.6552	3.4407
C8	2.5255	1.5204	2.7389	2.1339	3.8785	2.9848	2.4766		4.1647	3.2958	2.7690	1.0888	4.6753	4.2360	3.9985	2.6981	2.6552	3.4407	1.0863	1.0840
H9	2.1513	2.7476	3.0396	2.5106	1.0888	2.7690	3.2958	4.1647		2.6173	3.8945	4.6923	1.7565	1.7591	3.0477	3.7899	4.1517	2.8710	4.8415	4.4172
H10	2.1513	2.7476	3.0396	2.5106	2.7690	1.0888	4.1647	3.2958	2.6173		4.6923	3.8945	3.0477	3.7899	1.7565	1.7591	4.8415	4.4172	4.1517	2.8710
H11	2.7476	2.1513	2.5106	3.0396	3.2958	4.1647	1.0888	2.7690	3.8945	4.6923		2.6173	4.1517	2.8710	4.8415	4.4172	1.7565	1.7591	3.0477	3.7899
H12	2.7476	2.1513	2.5106	3.0396	4.1647	3.2958	2.7690	1.0888	4.6923	3.8945	2.6173		4.8415	4.4172	4.1517	2.8710	3.0477	3.7899	1.7565	1.7591
H13	2.1569	3.4689	2.5102	3.7081	1.0863	2.6552	3.9985	4.6753	1.7565	3.0477	4.1517	4.8415		1.7530	2.3701	3.6439	5.0414	3.7197	5.5708	4.9032
H14	2.1797	2.8310	2.4653	3.1707	1.0840	3.4407	2.6981	4.2360	1.7591	3.7899	2.8710	4.4172	1.7530		3.6439	4.3056	3.7197	2.1578	4.9032	4.8160
H15	2.1569	3.4689	2.5102	3.7081	2.6552	1.0863	4.6753	3.9985	3.0477	1.7565	4.8415	4.1517	2.3701	3.6439		1.7530	5.5708	4.9032	5.0414	3.7197
H16	2.1797	2.8310	2.4653	3.1707	3.4407	1.0840	4.2360	2.6981	3.7899	1.7591	4.4172	2.8710	3.6439	4.3056	1.7530		4.9032	4.8160	3.7197	2.1578
H17	3.4689	2.1569	3.7081	2.5102	3.9985	4.6753	1.0863	2.6552	4.1517	4.8415	1.7565	3.0477	5.0414	3.7197	5.5708	4.9032		1.7530	2.3701	3.6439
H18	2.8310	2.1797	3.1707	2.4653	2.6981	4.2360	1.0840	3.4407	2.8710	4.4172	1.7591	3.7899	3.7197	2.1578	4.9032	4.8160	1.7530		3.6439	4.3056
H19	3.4689	2.1569	3.7081	2.5102	4.6753	3.9985	2.6552	1.0863	4.8415	4.1517	3.0477	1.7565	5.5708	4.9032	5.0414	3.7197	2.3701	3.6439		1.7530
H20	2.8310	2.1797	3.1707	2.4653	4.2360	2.6981	3.4407	1.0840	4.4172	2.8710	3.7899	1.7591	4.9032	4.8160	3.7197	2.1578	3.6439	4.3056	1.7530

picture of Butane, 2,3-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	107.091	C1	C2	C7	111.842
C1	C2	C8	111.842	C1	C5	H9	109.974
C1	C5	H13	110.573	C1	C5	H14	112.560
C1	C6	H10	109.974	C1	C6	H15	110.573
C1	C6	H16	112.560	C2	C1	H3	107.091
C2	C1	C5	111.842	C2	C1	C6	111.842
C2	C7	H11	109.974	C2	C7	H17	110.573
C2	C7	H18	112.560	C2	C8	H12	109.974
C2	C8	H19	110.573	C2	C8	H20	112.560
H3	C1	C5	108.434	H3	C1	C6	108.434
H4	C2	C7	108.434	H4	C2	C8	108.434
C5	C1	C6	109.071	C7	C2	C8	109.071
H9	C5	H13	107.713	H9	C5	H14	108.113
H10	C6	H15	107.713	H10	C6	H16	108.113
H11	C7	H17	107.713	H11	C7	H18	108.113
H12	C8	H19	107.713	H12	C8	H20	108.113
H13	C5	H14	107.746	H15	C6	H16	107.746
H17	C7	H18	107.746	H19	C8	H20	107.746

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Butane, 2,3-dimethyl-)

using model chemistry: MP2=FULL/cc-pVTZ

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 C6H14 (Butane, 2,3-dimethyl-)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₄ (Butane, 2,3-dimethyl-)