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	hartrees
Energy at 0K	-231.439344
Energy at 298.15K	-231.442799
HF Energy	-230.613590
Nuclear repulsion energy	174.557689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3348	3145	0.00
2	A_g	3246	3049	0.00
3	A_g	3237	3040	0.00
4	A_g	2241	2105	0.00
5	A_g	1667	1565	0.00
6	A_g	1471	1382	0.00
7	A_g	1346	1265	0.00
8	A_g	1106	1039	0.00
9	A_g	729	685	0.00
10	A_g	518	486	0.00
11	A_g	218	205	0.00
12	A_u	1009	948	58.33
13	A_u	917	861	87.32
14	A_u	669	628	11.96
15	A_u	162	153	7.71
16	A_u	34	32	0.06
17	B_g	1006	945	0.00
18	B_g	918	862	0.00
19	B_g	634	596	0.00
20	B_g	159	149	0.00
21	B_u	3348	3145	14.49
22	B_u	3246	3049	17.10
23	B_u	3237	3040	10.21
24	B_u	1693	1590	43.89
25	B_u	1494	1404	6.06
26	B_u	1344	1263	3.22
27	B_u	1241	1166	14.94
28	B_u	1035	972	0.13
29	B_u	532	499	8.49
30	B_u	109	103	2.62

Atom	x (Å)	y (Å)
C1	0.000	0.615
C2	0.000	-0.615
C3	0.000	2.038
C4	0.000	-2.038
C5	1.122	2.784
C6	-1.122	-2.784
H7	-0.966	2.530
H8	0.966	-2.530
H9	2.102	2.328
H10	1.065	3.862
H11	-2.102	-2.328
H12	-1.065	-3.862

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2301	1.4229	2.6531	2.4421	3.5795	2.1445	3.2897	2.7115	3.4174	3.6167	4.6022
C2	1.2301		2.6531	1.4229	3.5795	2.4421	3.2897	2.1445	3.6167	4.6022	2.7115	3.4174
C3	1.4229	2.6531		4.0760	1.3476	4.9509	1.0841	4.6686	2.1218	2.1123	4.8457	5.9956
C4	2.6531	1.4229	4.0760		4.9509	1.3476	4.6686	1.0841	4.8457	5.9956	2.1218	2.1123
C5	2.4421	3.5795	1.3476	4.9509		6.0033	2.1039	5.3158	1.0804	1.0799	6.0439	6.9969
C6	3.5795	2.4421	4.9509	1.3476	6.0033		5.3158	2.1039	6.0439	6.9969	1.0804	1.0799
H7	2.1445	3.2897	1.0841	4.6686	2.1039	5.3158		5.4156	3.0747	2.4292	4.9887	6.3926
H8	3.2897	2.1445	4.6686	1.0841	5.3158	2.1039	5.4156		4.9887	6.3926	3.0747	2.4292
H9	2.7115	3.6167	2.1218	4.8457	1.0804	6.0439	3.0747	4.9887		1.8519	6.2731	6.9533
H10	3.4174	4.6022	2.1123	5.9956	1.0799	6.9969	2.4292	6.3926	1.8519		6.9533	8.0128
H11	3.6167	2.7115	4.8457	2.1218	6.0439	1.0804	4.9887	3.0747	6.2731	6.9533		1.8519
H12	4.6022	3.4174	5.9956	2.1123	6.9969	1.0799	6.3926	2.4292	6.9533	8.0128	1.8519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.612
C1	C3	H7	116.963	C2	C1	C3	180.000
C2	C4	C6	123.612	C2	C4	H8	116.963
C3	C5	H9	121.434	C3	C5	H10	120.553
C4	C6	H11	121.434	C4	C6	H12	120.553
C5	C3	H7	119.425	C6	C4	H8	119.425
H9	C5	H10	118.013	H11	C6	H12	118.013

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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

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