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	hartrees
Energy at 0K	-231.441689
Energy at 298.15K	-231.445405
HF Energy	-230.613320
Nuclear repulsion energy	173.098078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3281	3108	0.00
2	A_g	3197	3029	0.00
3	A_g	3179	3011	0.00
4	A_g	2315	2193	0.00
5	A_g	1679	1591	0.00
6	A_g	1440	1364	0.00
7	A_g	1321	1252	0.00
8	A_g	1084	1027	0.00
9	A_g	716	679	0.00
10	A_g	513	486	0.00
11	A_g	210	199	0.00
12	A_u	1000	947	42.97
13	A_u	937	887	52.58
14	A_u	669	634	8.48
15	A_u	177	168	5.61
16	A_u	35	33	0.08
17	B_g	997	945	0.00
18	B_g	938	888	0.00
19	B_g	668	633	0.00
20	B_g	336	318	0.00
21	B_u	3281	3108	16.11
22	B_u	3197	3029	20.85
23	B_u	3179	3011	4.72
24	B_u	1704	1615	22.32
25	B_u	1459	1382	5.43
26	B_u	1318	1248	7.31
27	B_u	1210	1146	17.06
28	B_u	1015	962	0.04
29	B_u	522	494	7.74
30	B_u	107	101	2.12

Atom	x (Å)	y (Å)
C1	0.000	0.614
C2	0.000	-0.614
C3	0.000	2.059
C4	0.000	-2.059
C5	1.127	2.806
C6	-1.127	-2.806
H7	-0.983	2.548
H8	0.983	-2.548
H9	2.120	2.343
H10	1.072	3.900
H11	-2.120	-2.343
H12	-1.072	-3.900

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2284	1.4451	2.6735	2.4650	3.6014	2.1694	3.3116	2.7356	3.4567	3.6385	4.6401
C2	1.2284		2.6735	1.4451	3.6014	2.4650	3.3116	2.1694	3.6385	4.6401	2.7356	3.4567
C3	1.4451	2.6735		4.1186	1.3524	4.9944	1.0977	4.7111	2.1392	2.1306	4.8860	6.0553
C4	2.6735	1.4451	4.1186		4.9944	1.3524	4.7111	1.0977	4.8860	6.0553	2.1392	2.1306
C5	2.4650	3.6014	1.3524	4.9944		6.0485	2.1260	5.3564	1.0957	1.0955	6.0876	7.0581
C6	3.6014	2.4650	4.9944	1.3524	6.0485		5.3564	2.1260	6.0876	7.0581	1.0957	1.0955
H7	2.1694	3.3116	1.0977	4.7111	2.1260	5.3564		5.4623	3.1099	2.4600	5.0215	6.4492
H8	3.3116	2.1694	4.7111	1.0977	5.3564	2.1260	5.4623		5.0215	6.4492	3.1099	2.4600
H9	2.7356	3.6385	2.1392	4.8860	1.0957	6.0876	3.1099	5.0215		1.8773	6.3194	7.0120
H10	3.4567	4.6401	2.1306	6.0553	1.0955	7.0581	2.4600	6.4492	1.8773		7.0120	8.0901
H11	3.6385	2.7356	4.8860	2.1392	6.0876	1.0957	5.0215	3.1099	6.3194	7.0120		1.8773
H12	4.6401	3.4567	6.0553	2.1306	7.0581	1.0955	6.4492	2.4600	7.0120	8.0901	1.8773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.523
C1	C3	H7	116.452	C2	C1	C3	180.000
C2	C4	C6	123.523	C2	C4	H8	116.452
C3	C5	H9	121.450	C3	C5	H10	120.639
C4	C6	H11	121.450	C4	C6	H12	120.639
C5	C3	H7	120.025	C6	C4	H8	120.025
H9	C5	H10	117.911	H11	C6	H12	117.911

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

using model chemistry: CCSD/cc-pVDZ

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: CCSD/cc-pVDZ

States and conformations

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