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	hartrees
Energy at 0K	-231.707041
Energy at 298.15K	-231.710760
HF Energy	-230.675840
Nuclear repulsion energy	174.471817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3254	3154
2	A_g	3166	3068
3	A_g	3153	3056
4	A_g	2205	2137
5	A_g	1625	1575
6	A_g	1434	1390
7	A_g	1313	1272
8	A_g	1076	1043
9	A_g	707	685
10	A_g	503	487
11	A_g	213	206
12	A_u	999	968
13	A_u	927	898
14	A_u	674	653
15	A_u	175	170
16	A_u	38	37
17	B_g	996	965
18	B_g	927	898
19	B_g	677	657
20	B_g	341	331
21	B_u	3254	3154
22	B_u	3165	3068
23	B_u	3154	3056
24	B_u	1651	1600
25	B_u	1455	1410
26	B_u	1310	1269
27	B_u	1206	1169
28	B_u	1008	977
29	B_u	518	502
30	B_u	107	104

Atom	x (Å)	y (Å)
C1	0.000	0.612
C2	0.000	-0.612
C3	0.000	2.040
C4	0.000	-2.040
C5	1.120	2.788
C6	-1.120	-2.788
H7	-0.970	2.527
H8	0.970	-2.527
H9	2.101	2.330
H10	1.059	3.869
H11	-2.101	-2.330
H12	-1.059	-3.869

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2250	1.4271	2.6521	2.4467	3.5801	2.1462	3.2860	2.7137	3.4241	3.6156	4.6046
C2	1.2250		2.6521	1.4271	3.5801	2.4467	3.2860	2.1462	3.6156	4.6046	2.7137	3.4241
C3	1.4271	2.6521		4.0792	1.3468	4.9558	1.0855	4.6685	2.1209	2.1136	4.8485	6.0024
C4	2.6521	1.4271	4.0792		4.9558	1.3468	4.6685	1.0855	4.8485	6.0024	2.1209	2.1136
C5	2.4467	3.5801	1.3468	4.9558		6.0089	2.1058	5.3172	1.0828	1.0823	6.0471	7.0042
C6	3.5801	2.4467	4.9558	1.3468	6.0089		5.3172	2.1058	6.0471	7.0042	1.0828	1.0823
H7	2.1462	3.2860	1.0855	4.6685	2.1058	5.3172		5.4136	3.0771	2.4326	4.9871	6.3963
H8	3.2860	2.1462	4.6685	1.0855	5.3172	2.1058	5.4136		4.9871	6.3963	3.0771	2.4326
H9	2.7137	3.6156	2.1209	4.8485	1.0828	6.0471	3.0771	4.9871		1.8579	6.2748	6.9578
H10	3.4241	4.6046	2.1136	6.0024	1.0823	7.0042	2.4326	6.3963	1.8579		6.9578	8.0220
H11	3.6156	2.7137	4.8485	2.1209	6.0471	1.0828	4.9871	3.0771	6.2748	6.9578		1.8579
H12	4.6046	3.4241	6.0024	2.1136	7.0042	1.0823	6.3963	2.4326	6.9578	8.0220	1.8579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.759
C1	C3	H7	116.682	C2	C1	C3	180.000
C2	C4	C6	123.759	C2	C4	H8	116.682
C3	C5	H9	121.225	C3	C5	H10	120.566
C4	C6	H11	121.225	C4	C6	H12	120.566
C5	C3	H7	119.560	C6	C4	H8	119.560
H9	C5	H10	118.209	H11	C6	H12	118.209

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

using model chemistry: MP4/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 C6H6 (Hexa-1,5-diene-3-yne)

using model chemistry: MP4/cc-pVTZ

States and conformations

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