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	hartrees
Energy at 0K	-231.695581
Energy at 298.15K	-231.687799
HF Energy	-230.593424
Nuclear repulsion energy	175.639045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3419	3419	0.00
2	A_g	3347	3347	0.00
3	A_g	3327	3327	0.00
4	A_g	2529	2529	0.00
5	A_g	1831	1831	0.00
6	A_g	1560	1560	0.00
7	A_g	1433	1433	0.00
8	A_g	1176	1176	0.00
9	A_g	772	772	0.00
10	A_g	589	589	0.00
11	A_g	256	256	0.00
12	A_u	1115	1115	31.18
13	A_u	1074	1074	88.77
14	A_u	749	749	9.52
15	A_u	198	198	6.12
16	A_u	37	37	0.11
17	B_g	1113	1113	0.00
18	B_g	1074	1074	0.00
19	B_g	784	784	0.00
20	B_g	423	423	0.00
21	B_u	3419	3419	27.26
22	B_u	3346	3346	28.13
23	B_u	3327	3327	11.54
24	B_u	1853	1853	18.04
25	B_u	1575	1575	5.80
26	B_u	1428	1428	11.30
27	B_u	1277	1277	26.32
28	B_u	1082	1082	0.06
29	B_u	564	564	10.65
30	B_u	121	121	2.59

Atom	x (Å)	y (Å)
C1	0.042	0.596
C2	-0.042	-0.596
C3	-0.042	2.033
C4	0.042	-2.033
C5	1.013	2.835
C6	-1.013	-2.835
H7	-1.037	2.450
H8	1.037	-2.450
H9	2.020	2.450
H10	0.894	3.906
H11	-2.020	-2.450
H12	-0.894	-3.906

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.1951	1.4391	2.6288	2.4403	3.5892	2.1449	3.2045	2.7113	3.4179	3.6783	4.5982
C2	1.1951		2.6288	1.4391	3.5892	2.4403	3.2045	2.1449	3.6783	4.5982	2.7113	3.4179
C3	1.4391	2.6288		4.0663	1.3249	4.9634	1.0793	4.6107	2.1033	2.0940	4.9001	5.9995
C4	2.6288	1.4391	4.0663		4.9634	1.3249	4.6107	1.0793	4.9001	5.9995	2.1033	2.0940
C5	2.4403	3.5892	1.3249	4.9634		6.0205	2.0859	5.2847	1.0777	1.0777	6.0934	7.0053
C6	3.5892	2.4403	4.9634	1.3249	6.0205		5.2847	2.0859	6.0934	7.0053	1.0777	1.0777
H7	2.1449	3.2045	1.0793	4.6107	2.0859	5.2847		5.3208	3.0569	2.4188	4.9978	6.3574
H8	3.2045	2.1449	4.6107	1.0793	5.2847	2.0859	5.3208		4.9978	6.3574	3.0569	2.4188
H9	2.7113	3.6783	2.1033	4.9001	1.0777	6.0934	3.0569	4.9978		1.8399	6.3509	6.9924
H10	3.4179	4.5982	2.0940	5.9995	1.0777	7.0053	2.4188	6.3574	1.8399		6.9924	8.0139
H11	3.6783	2.7113	4.9001	2.1033	6.0934	1.0777	4.9978	3.0569	6.3509	6.9924		1.8399
H12	4.5982	3.4179	5.9995	2.0940	7.0053	1.0777	6.3574	2.4188	6.9924	8.0139	1.8399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	172.676	C1	C3	C5	123.929
C1	C3	H7	116.061	C2	C1	C3	172.676
C2	C4	C6	123.929	C2	C4	H8	116.061
C3	C5	H9	121.852	C3	C5	H10	120.934
C4	C6	H11	121.852	C4	C6	H12	120.934
C5	C3	H7	120.011	C6	C4	H8	120.011
H9	C5	H10	117.214	H11	C6	H12	117.214

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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