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	hartrees
Energy at 0K	-231.621816
Energy at 298.15K	-231.625582
HF Energy	-230.683556
Nuclear repulsion energy	174.971139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3296	3136	0.00
2	A_g	3201	3046	0.00
3	A_g	3190	3035	0.00
4	A_g	2219	2112	0.00
5	A_g	1640	1561	0.00
6	A_g	1445	1375	0.00
7	A_g	1324	1260	0.00
8	A_g	1087	1034	0.00
9	A_g	722	687	0.00
10	A_g	510	485	0.00
11	A_g	218	208	0.00
12	A_u	1012	963	44.88
13	A_u	931	886	71.30
14	A_u	681	648	10.25
15	A_u	175	166	7.15
16	A_u	43	41	0.10
17	B_g	1009	960	0.00
18	B_g	931	886	0.00
19	B_g	687	654	0.00
20	B_g	349	332	0.00
21	B_u	3296	3136	7.64
22	B_u	3201	3046	16.34
23	B_u	3190	3035	2.94
24	B_u	1668	1587	39.12
25	B_u	1468	1396	5.91
26	B_u	1322	1258	4.11
27	B_u	1224	1165	11.49
28	B_u	1019	970	0.09
29	B_u	523	498	8.18
30	B_u	106	101	2.40

Atom	x (Å)	y (Å)
C1	0.016	0.611
C2	-0.016	-0.611
C3	-0.016	2.031
C4	0.016	-2.031
C5	1.085	2.802
C6	-1.085	-2.802
H7	-0.990	2.507
H8	0.990	-2.507
H9	2.076	2.368
H10	0.996	3.877
H11	-2.076	-2.368
H12	-0.996	-3.877

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2225	1.4205	2.6422	2.4380	3.5862	2.1458	3.2662	2.7074	3.4104	3.6400	4.6012
C2	1.2225		2.6422	1.4205	3.5862	2.4380	3.2662	2.1458	3.6400	4.6012	2.7074	3.4104
C3	1.4205	2.6422		4.0624	1.3441	4.9500	1.0838	4.6479	2.1184	2.1055	4.8576	5.9894
C4	2.6422	1.4205	4.0624		4.9500	1.3441	4.6479	1.0838	4.8576	5.9894	2.1184	2.1055
C5	2.4380	3.5862	1.3441	4.9500		6.0095	2.0960	5.3094	1.0811	1.0792	6.0598	6.9962
C6	3.5862	2.4380	4.9500	1.3441	6.0095		5.3094	2.0960	6.0598	6.9962	1.0811	1.0792
H7	2.1458	3.2662	1.0838	4.6479	2.0960	5.3094		5.3899	3.0685	2.4131	4.9943	6.3841
H8	3.2662	2.1458	4.6479	1.0838	5.3094	2.0960	5.3899		4.9943	6.3841	3.0685	2.4131
H9	2.7074	3.6400	2.1184	4.8576	1.0811	6.0598	3.0685	4.9943		1.8556	6.2980	6.9602
H10	3.4104	4.6012	2.1055	5.9894	1.0792	6.9962	2.4131	6.3841	1.8556		6.9602	8.0068
H11	3.6400	2.7074	4.8576	2.1184	6.0598	1.0811	4.9943	3.0685	6.2980	6.9602		1.8556
H12	4.6012	3.4104	5.9894	2.1055	6.9962	1.0792	6.3841	2.4131	6.9602	8.0068	1.8556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.234	C1	C3	C5	123.713
C1	C3	H7	117.300	C2	C1	C3	177.234
C2	C4	C6	123.713	C2	C4	H8	117.300
C3	C5	H9	121.354	C3	C5	H10	120.256
C4	C6	H11	121.354	C4	C6	H12	120.256
C5	C3	H7	118.987	C6	C4	H8	118.987
H9	C5	H10	118.390	H11	C6	H12	118.390

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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