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	hartrees
Energy at 0K	-231.077627
Energy at 298.15K
HF Energy	-230.513360
Nuclear repulsion energy	173.040831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3260	3260	0.00
2	A_g	3178	3178	0.00
3	A_g	3165	3165	0.00
4	A_g	2351	2351	0.00
5	A_g	1687	1687	0.00
6	A_g	1496	1496	0.00
7	A_g	1370	1370	0.00
8	A_g	1132	1132	0.00
9	A_g	726	726	0.00
10	A_g	545	545	0.00
11	A_g	240	240	0.00
12	A_u	1011	1011	49.74
13	A_u	929	929	90.08
14	A_u	673	673	5.48
15	A_u	160	160	5.85
16	A_u	28	28	0.02
17	B_g	1009	1009	0.00
18	B_g	930	930	0.00
19	B_g	631	631	0.00
20	B_g	233i	233i	0.00
21	B_u	3260	3260	40.42
22	B_u	3177	3177	21.01
23	B_u	3165	3165	18.01
24	B_u	1707	1707	23.54
25	B_u	1511	1511	3.26
26	B_u	1370	1370	2.84
27	B_u	1226	1226	20.21
28	B_u	1036	1036	0.22
29	B_u	540	540	5.03
30	B_u	110	110	2.13

Atom	x (Å)	y (Å)
C1	0.000	0.612
C2	0.000	-0.612
C3	0.000	2.060
C4	0.000	-2.060
C5	1.121	2.819
C6	-1.121	-2.819
H7	-0.979	2.545
H8	0.979	-2.545
H9	2.118	2.379
H10	1.064	3.906
H11	-2.118	-2.379
H12	-1.064	-3.906

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2242	1.4475	2.6716	2.4749	3.6092	2.1665	3.3052	2.7585	3.4616	3.6652	4.6418
C2	1.2242		2.6716	1.4475	3.6092	2.4749	3.3052	2.1665	3.6652	4.6418	2.7585	3.4616
C3	1.4475	2.6716		4.1191	1.3536	5.0053	1.0924	4.7073	2.1423	2.1311	4.9181	6.0598
C4	2.6716	1.4475	4.1191		5.0053	1.3536	4.7073	1.0924	4.9181	6.0598	2.1423	2.1311
C5	2.4749	3.6092	1.3536	5.0053		6.0666	2.1172	5.3654	1.0901	1.0891	6.1243	7.0708
C6	3.6092	2.4749	5.0053	1.3536	6.0666		5.3654	2.1172	6.1243	7.0708	1.0901	1.0891
H7	2.1665	3.3052	1.0924	4.7073	2.1172	5.3654		5.4531	3.1015	2.4545	5.0540	6.4517
H8	3.3052	2.1665	4.7073	1.0924	5.3654	2.1172	5.4531		5.0540	6.4517	3.1015	2.4545
H9	2.7585	3.6652	2.1423	4.9181	1.0901	6.1243	3.1015	5.0540		1.8560	6.3709	7.0448
H10	3.4616	4.6418	2.1311	6.0598	1.0891	7.0708	2.4545	6.4517	1.8560		7.0448	8.0969
H11	3.6652	2.7585	4.9181	2.1423	6.1243	1.0901	5.0540	3.1015	6.3709	7.0448		1.8560
H12	4.6418	3.4616	6.0598	2.1311	7.0708	1.0891	6.4517	2.4545	7.0448	8.0969	1.8560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.110
C1	C3	H7	116.376	C2	C1	C3	180.000
C2	C4	C6	124.110	C2	C4	H8	116.376
C3	C5	H9	122.106	C3	C5	H10	121.103
C4	C6	H11	122.106	C4	C6	H12	121.103
C5	C3	H7	119.514	C6	C4	H8	119.514
H9	C5	H10	116.790	H11	C6	H12	116.790

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

using model chemistry: MP3=FULL/6-31G

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: MP3=FULL/6-31G

States and conformations

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