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	hartrees
Energy at 0K	-231.710562
Energy at 298.15K	-231.714493
HF Energy	-230.677487
Nuclear repulsion energy	175.776217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3296	3129	0.00
2	A_g	3214	3051	0.00
3	A_g	3201	3039	0.00
4	A_g	2250	2136	0.00
5	A_g	1655	1571	0.00
6	A_g	1454	1380	0.00
7	A_g	1330	1263	0.00
8	A_g	1093	1038	0.00
9	A_g	725	689	0.00
10	A_g	519	492	0.00
11	A_g	215	204	0.00
12	A_u	1033	981	40.27
13	A_u	965	916	73.88
14	A_u	709	673	10.24
15	A_u	185	176	6.70
16	A_u	44	42	0.09
17	B_g	1030	978	0.00
18	B_g	964	915	0.00
19	B_g	743	705	0.00
20	B_g	406	386	0.00
21	B_u	3296	3129	8.50
22	B_u	3211	3049	9.70
23	B_u	3201	3039	9.86
24	B_u	1684	1598	33.88
25	B_u	1476	1402	5.83
26	B_u	1327	1260	3.50
27	B_u	1230	1168	13.15
28	B_u	1028	976	0.22
29	B_u	527	500	9.01
30	B_u	108	102	2.23

Atom	x (Å)	y (Å)
C1	0.000	0.610
C2	0.000	-0.610
C3	0.000	2.022
C4	0.000	-2.022
C5	1.110	2.769
C6	-1.110	-2.769
H7	-0.962	2.511
H8	0.962	-2.511
H9	2.086	2.314
H10	1.046	3.843
H11	-2.086	-2.314
H12	-1.046	-3.843

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2192	1.4123	2.6315	2.4275	3.5558	2.1306	3.2653	2.6937	3.3982	3.5915	4.5736
C2	1.2192		2.6315	1.4123	3.5558	2.4275	3.2653	2.1306	3.5915	4.5736	2.6937	3.3982
C3	1.4123	2.6315		4.0438	1.3376	4.9174	1.0787	4.6337	2.1061	2.0999	4.8116	5.9572
C4	2.6315	1.4123	4.0438		4.9174	1.3376	4.6337	1.0787	4.8116	5.9572	2.1061	2.0999
C5	2.4275	3.5558	1.3376	4.9174		5.9655	2.0873	5.2816	1.0766	1.0760	6.0038	6.9540
C6	3.5558	2.4275	4.9174	1.3376	5.9655		5.2816	2.0873	6.0038	6.9540	1.0766	1.0760
H7	2.1306	3.2653	1.0787	4.6337	2.0873	5.2816		5.3774	3.0536	2.4093	4.9543	6.3542
H8	3.2653	2.1306	4.6337	1.0787	5.2816	2.0873	5.3774		4.9543	6.3542	3.0536	2.4093
H9	2.6937	3.5915	2.1061	4.8116	1.0766	6.0038	3.0536	4.9543		1.8486	6.2308	6.9077
H10	3.3982	4.5736	2.0999	5.9572	1.0760	6.9540	2.4093	6.3542	1.8486		6.9077	7.9652
H11	3.5915	2.6937	4.8116	2.1061	6.0038	1.0766	4.9543	3.0536	6.2308	6.9077		1.8486
H12	4.5736	3.3982	5.9572	2.0999	6.9540	1.0760	6.3542	2.4093	6.9077	7.9652	1.8486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.937
C1	C3	H7	116.954	C2	C1	C3	180.000
C2	C4	C6	123.937	C2	C4	H8	116.954
C3	C5	H9	121.095	C3	C5	H10	120.547
C4	C6	H11	121.095	C4	C6	H12	120.547
C5	C3	H7	119.109	C6	C4	H8	119.109
H9	C5	H10	118.358	H11	C6	H12	118.358

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

using model chemistry: MP2=FULL/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: MP2=FULL/cc-pVTZ

States and conformations

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