CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	D3D	¹A_1G

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-231.620516
Energy at 298.15K
HF Energy	-230.673420
Nuclear repulsion energy	169.667623

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3077	2928	0.00
2	A₁'	2284	2173	0.00
3	A₁'	1423	1354	0.00
4	A₁'	1295	1233	0.00
5	A₁'	554	527	0.00
6	A₁"	8i	8i	0.00
7	A₂"	3077	2928	42.95
8	A₂"	2179	2073	2.81
9	A₂"	1415	1347	12.04
10	A₂"	959	912	0.90
11	E'	3161	3007	7.52
11	E'	3161	3007	7.52
12	E'	1495	1422	15.20
12	E'	1495	1422	15.20
13	E'	1055	1004	1.58
13	E'	1055	1004	1.58
14	E'	349	332	4.28
14	E'	349	332	4.28
15	E'	98	93	6.83
15	E'	98	93	6.83
16	E"	3161	3007	0.00
16	E"	3161	3007	0.00
17	E"	1495	1422	0.00
17	E"	1495	1422	0.00
18	E"	1056	1005	0.00
18	E"	1056	1005	0.00
19	E"	483	460	0.00
19	E"	483	460	0.00
20	E"	237	225	0.00
20	E"	237	225	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20716.1 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 19711.4 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 MP2/Def2TZVPP

A	B	C
2.68719	0.03680	0.03680

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.687
C2	0.000	0.000	-0.687
C3	0.000	0.000	1.907
C4	0.000	0.000	-1.907
C5	0.000	0.000	3.365
C6	0.000	0.000	-3.365
H7	0.000	1.019	3.747
H8	-0.883	-0.510	3.747
H9	0.883	-0.510	3.747
H10	0.000	1.019	-3.747
H11	0.883	-0.510	-3.747
H12	-0.883	-0.510	-3.747

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3741	1.2198	2.5939	2.6776	4.0516	3.2248	3.2248	3.2248	4.5492	4.5492	4.5492
C2	1.3741		2.5939	1.2198	4.0516	2.6776	4.5492	4.5492	4.5492	3.2248	3.2248	3.2248
C3	1.2198	2.5939		3.8137	1.4577	5.2715	2.1031	2.1031	2.1031	5.7445	5.7445	5.7445
C4	2.5939	1.2198	3.8137		5.2715	1.4577	5.7445	5.7445	5.7445	2.1031	2.1031	2.1031
C5	2.6776	4.0516	1.4577	5.2715		6.7292	1.0883	1.0883	1.0883	7.1838	7.1838	7.1838
C6	4.0516	2.6776	5.2715	1.4577	6.7292		7.1838	7.1838	7.1838	1.0883	1.0883	1.0883
H7	3.2248	4.5492	2.1031	5.7445	1.0883	7.1838		1.7651	1.7651	7.4931	7.6982	7.6982
H8	3.2248	4.5492	2.1031	5.7445	1.0883	7.1838	1.7651		1.7651	7.6982	7.6982	7.4931
H9	3.2248	4.5492	2.1031	5.7445	1.0883	7.1838	1.7651	1.7651		7.6982	7.4931	7.6982
H10	4.5492	3.2248	5.7445	2.1031	7.1838	1.0883	7.4931	7.6982	7.6982		1.7651	1.7651
H11	4.5492	3.2248	5.7445	2.1031	7.1838	1.0883	7.6982	7.6982	7.4931	1.7651		1.7651
H12	4.5492	3.2248	5.7445	2.1031	7.1838	1.0883	7.6982	7.4931	7.6982	1.7651	1.7651

picture of 2,4-Hexadiyne state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	C6	180.000
C3	C5	H7	110.546	C3	C5	H8	110.546
C3	C5	H9	110.546	C4	C6	H10	110.546
C4	C6	H11	110.546	C4	C6	H12	110.546
H7	C5	H8	108.375	H7	C5	H9	108.375
H8	C5	H9	108.375	H10	C6	H11	108.375
H10	C6	H12	108.375	H11	C6	H12	108.375

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3D)

Jump to S1C1

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-231.620515
Energy at 298.15K
HF Energy	-230.673411
Nuclear repulsion energy	169.676051

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3007	0.00
2	A	3160	3007	0.00
3	A	3160	3006	7.58
4	A	3160	3006	7.58
5	A	3077	2927	43.17
6	A	3077	2927	0.00
7	A	2284	2173	0.00
8	A	2179	2074	2.84
9	A	1495	1422	15.22
10	A	1495	1422	15.22
11	A	1495	1422	0.00
12	A	1495	1422	0.00
13	A	1424	1355	0.00
14	A	1416	1347	12.05
15	A	1296	1233	0.00
16	A	1056	1005	0.00
17	A	1056	1005	0.00
18	A	1055	1004	1.60
19	A	1055	1004	1.60
20	A	960	914	0.92
21	A	554	527	0.00
22	A	483	460	0.00
23	A	483	460	0.00
24	A	349	332	4.27
25	A	349	332	4.27
26	A	237	225	0.00
27	A	237	225	0.00
28	A	97	93	6.83
29	A	97	93	6.83
30	A	13i	12i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20713.1 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 19708.5 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 MP2/Def2TZVPP

A	B	C
2.68842	0.03681	0.03681

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.685
C2	0.000	0.000	-0.685
C3	0.000	0.000	1.908
C4	0.000	0.000	-1.908
C5	0.000	0.000	3.362
C6	0.000	0.000	-3.362
H7	-1.018	0.000	3.750
H8	0.509	-0.881	3.750
H9	0.509	0.881	3.750
H10	-1.018	0.000	-3.750
H11	0.509	0.881	-3.750
H12	0.509	-0.881	-3.750

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3694	1.2229	2.5923	2.6775	4.0469	3.2301	3.2301	3.2301	4.5503	4.5503	4.5503
C2	1.3694		2.5923	1.2229	4.0469	2.6775	4.5503	4.5503	4.5503	3.2301	3.2301	3.2301
C3	1.2229	2.5923		3.8151	1.4546	5.2698	2.1051	2.1051	2.1051	5.7487	5.7487	5.7487
C4	2.5923	1.2229	3.8151		5.2698	1.4546	5.7487	5.7487	5.7487	2.1051	2.1051	2.1051
C5	2.6775	4.0469	1.4546	5.2698		6.7244	1.0892	1.0892	1.0892	7.1850	7.1850	7.1850
C6	4.0469	2.6775	5.2698	1.4546	6.7244		7.1850	7.1850	7.1850	1.0892	1.0892	1.0892
H7	3.2301	4.5503	2.1051	5.7487	1.0892	7.1850		1.7627	1.7627	7.5007	7.7050	7.7050
H8	3.2301	4.5503	2.1051	5.7487	1.0892	7.1850	1.7627		1.7627	7.7050	7.7050	7.5007
H9	3.2301	4.5503	2.1051	5.7487	1.0892	7.1850	1.7627	1.7627		7.7050	7.5007	7.7050
H10	4.5503	3.2301	5.7487	2.1051	7.1850	1.0892	7.5007	7.7050	7.7050		1.7627	1.7627
H11	4.5503	3.2301	5.7487	2.1051	7.1850	1.0892	7.7050	7.7050	7.5007	1.7627		1.7627
H12	4.5503	3.2301	5.7487	2.1051	7.1850	1.0892	7.7050	7.5007	7.7050	1.7627	1.7627

picture of 2,4-Hexadiyne state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	C6	180.000
C3	C5	H7	110.877	C3	C5	H8	110.877
C3	C5	H9	110.877	C4	C6	H10	110.877
C4	C6	H11	110.877	C4	C6	H12	110.877
H7	C5	H8	108.030	H7	C5	H9	108.030
H8	C5	H9	108.030	H10	C6	H11	108.030
H10	C6	H12	108.030	H11	C6	H12	108.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

	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 C6H6 (2,4-Hexadiyne)

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)