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	hartrees
Energy at 0K	-231.477930
Energy at 298.15K	-231.481524
HF Energy	-230.610974
Nuclear repulsion energy	172.658691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3264	3195
2	A_g	3175	3108
3	A_g	3159	3092
4	A_g	2250	2202
5	A_g	1637	1602
6	A_g	1424	1393
7	A_g	1305	1277
8	A_g	1071	1048
9	A_g	707	692
10	A_g	495	485
11	A_g	200	196
12	A_u	978	957
13	A_u	903	884
14	A_u	652	638
15	A_u	173	169
16	A_u	40	39
17	B_g	975	954
18	B_g	905	885
19	B_g	642	629
20	B_g	310	303
21	B_u	3264	3195
22	B_u	3175	3107
23	B_u	3159	3092
24	B_u	1663	1628
25	B_u	1445	1414
26	B_u	1301	1274
27	B_u	1201	1176
28	B_u	1005	984
29	B_u	515	504
30	B_u	105	103

Atom	x (Å)	y (Å)
C1	0.000	0.618
C2	0.000	-0.618
C3	0.000	2.062
C4	0.000	-2.062
C5	1.134	2.811
C6	-1.134	-2.811
H7	-0.983	2.554
H8	0.983	-2.554
H9	2.127	2.344
H10	1.079	3.907
H11	-2.127	-2.344
H12	-1.079	-3.907

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2366	1.4433	2.6799	2.4692	3.6125	2.1709	3.3209	2.7396	3.4613	3.6474	4.6523
C2	1.2366		2.6799	1.4433	3.6125	2.4692	3.3209	2.1709	3.6474	4.6523	2.7396	3.4613
C3	1.4433	2.6799		4.1232	1.3599	5.0034	1.0996	4.7189	2.1461	2.1378	4.8928	6.0655
C4	2.6799	1.4433	4.1232		5.0034	1.3599	4.7189	1.0996	4.8928	6.0655	2.1461	2.1378
C5	2.4692	3.6125	1.3599	5.0034		6.0635	2.1334	5.3673	1.0973	1.0970	6.1011	7.0739
C6	3.6125	2.4692	5.0034	1.3599	6.0635		5.3673	2.1334	6.1011	7.0739	1.0973	1.0970
H7	2.1709	3.3209	1.0996	4.7189	2.1334	5.3673		5.4730	3.1177	2.4668	5.0300	6.4616
H8	3.3209	2.1709	4.7189	1.0996	5.3673	2.1334	5.4730		5.0300	6.4616	3.1177	2.4668
H9	2.7396	3.6474	2.1461	4.8928	1.0973	6.1011	3.1177	5.0300		1.8818	6.3316	7.0259
H10	3.4613	4.6523	2.1378	6.0655	1.0970	7.0739	2.4668	6.4616	1.8818		7.0259	8.1068
H11	3.6474	2.7396	4.8928	2.1461	6.1011	1.0973	5.0300	3.1177	6.3316	7.0259		1.8818
H12	4.6523	3.4613	6.0655	2.1378	7.0739	1.0970	6.4616	2.4668	7.0259	8.1068	1.8818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.466
C1	C3	H7	116.587	C2	C1	C3	180.000
C2	C4	C6	123.466	C2	C4	H8	116.587
C3	C5	H9	121.345	C3	C5	H10	120.569
C4	C6	H11	121.345	C4	C6	H12	120.569
C5	C3	H7	119.948	C6	C4	H8	119.948
H9	C5	H10	118.087	H11	C6	H12	118.087

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)

using model chemistry: CCSD(T)/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 C6H6 (Hexa-1,5-diene-3-yne)

using model chemistry: CCSD(T)/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)