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	hartrees
Energy at 0K	-231.569154
Energy at 298.15K
HF Energy	-230.669739
Nuclear repulsion energy	174.530539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3264	3141
2	A_g	3177	3057
3	A_g	3166	3047
4	A_g	2270	2185
5	A_g	1641	1579
6	A_g	1451	1397
7	A_g	1329	1279
8	A_g	1090	1049
9	A_g	711	684
10	A_g	496	478
11	A_g	199	191
12	A_u	960	924
13	A_u	837	806
14	A_u	597	575
15	A_u	136	131
16	A_u	13	13
17	B_g	959	923
18	B_g	838	807
19	B_g	553	532
20	B_g	392i	377i
21	B_u	3264	3141
22	B_u	3176	3057
23	B_u	3166	3047
24	B_u	1663	1600
25	B_u	1470	1415
26	B_u	1326	1277
27	B_u	1209	1164
28	B_u	1015	977
29	B_u	526	506
30	B_u	106	102

Atom	x (Å)	y (Å)
C1	0.000	0.609
C2	0.000	-0.609
C3	0.000	2.040
C4	0.000	-2.040
C5	1.124	2.780
C6	-1.124	-2.780
H7	-0.971	2.529
H8	0.971	-2.529
H9	2.106	2.319
H10	1.075	3.863
H11	-2.106	-2.319
H12	-1.075	-3.863

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2186	1.4310	2.6497	2.4448	3.5712	2.1513	3.2851	2.7126	3.4265	3.6071	4.5995
C2	1.2186		2.6497	1.4310	3.5712	2.4448	3.2851	2.1513	3.6071	4.5995	2.7126	3.4265
C3	1.4310	2.6497		4.0807	1.3459	4.9500	1.0869	4.6715	2.1240	2.1159	4.8416	6.0002
C4	2.6497	1.4310	4.0807		4.9500	1.3459	4.6715	1.0869	4.8416	6.0002	2.1240	2.1159
C5	2.4448	3.5712	1.3459	4.9500		5.9980	2.1101	5.3116	1.0841	1.0836	6.0365	6.9977
C6	3.5712	2.4448	4.9500	1.3459	5.9980		5.3116	2.1101	6.0365	6.9977	1.0841	1.0836
H7	2.1513	3.2851	1.0869	4.6715	2.1101	5.3116		5.4181	3.0835	2.4422	4.9796	6.3927
H8	3.2851	2.1513	4.6715	1.0869	5.3116	2.1101	5.4181		4.9796	6.3927	3.0835	2.4422
H9	2.7126	3.6071	2.1240	4.8416	1.0841	6.0365	3.0835	4.9796		1.8557	6.2653	6.9525
H10	3.4265	4.5995	2.1159	6.0002	1.0836	6.9977	2.4422	6.3927	1.8557		6.9525	8.0191
H11	3.6071	2.7126	4.8416	2.1240	6.0365	1.0841	4.9796	3.0835	6.2653	6.9525		1.8557
H12	4.5995	3.4265	6.0002	2.1159	6.9977	1.0836	6.3927	2.4422	6.9525	8.0191	1.8557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.351
C1	C3	H7	116.722	C2	C1	C3	180.000
C2	C4	C6	123.351	C2	C4	H8	116.722
C3	C5	H9	121.494	C3	C5	H10	120.752
C4	C6	H11	121.494	C4	C6	H12	120.752
C5	C3	H7	119.926	C6	C4	H8	119.926
H9	C5	H10	117.754	H11	C6	H12	117.754

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

using model chemistry: CCSD(T)/TZVP

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)/TZVP

States and conformations

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