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	hartrees
Energy at 0K	-231.393595
Energy at 298.15K	-231.397309
HF Energy	-230.594634
Nuclear repulsion energy	174.201353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3275	3119	0.00
2	A_g	3193	3041	0.00
3	A_g	3182	3030	0.00
4	A_g	2336	2225	0.00
5	A_g	1695	1614	0.00
6	A_g	1470	1400	0.00
7	A_g	1351	1286	0.00
8	A_g	1111	1058	0.00
9	A_g	727	692	0.00
10	A_g	530	505	0.00
11	A_g	226	215	0.00
12	A_u	1006	958	46.37
13	A_u	931	887	68.72
14	A_u	677	645	7.56
15	A_u	181	173	5.32
16	A_u	34	32	0.06
17	B_g	1004	956	0.00
18	B_g	932	888	0.00
19	B_g	668	636	0.00
20	B_g	309	294	0.00
21	B_u	3275	3119	23.40
22	B_u	3193	3041	20.23
23	B_u	3182	3030	12.62
24	B_u	1718	1636	19.93
25	B_u	1487	1416	4.90
26	B_u	1348	1284	6.13
27	B_u	1231	1173	21.42
28	B_u	1030	981	0.12
29	B_u	531	506	6.84
30	B_u	111	106	2.07

Atom	x (Å)	y (Å)
C1	0.000	0.609
C2	0.000	-0.609
C3	0.000	2.046
C4	0.000	-2.046
C5	1.121	2.789
C6	-1.121	-2.789
H7	-0.975	2.535
H8	0.975	-2.535
H9	2.109	2.335
H10	1.071	3.875
H11	-2.109	-2.335
H12	-1.071	-3.875

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2190	1.4364	2.6553	2.4503	3.5780	2.1579	3.2917	2.7246	3.4363	3.6215	4.6103
C2	1.2190		2.6553	1.4364	3.5780	2.4503	3.2917	2.1579	3.6215	4.6103	2.7246	3.4363
C3	1.4364	2.6553		4.0917	1.3443	4.9625	1.0906	4.6830	2.1286	2.1193	4.8616	6.0166
C4	2.6553	1.4364	4.0917		4.9625	1.3443	4.6830	1.0906	4.8616	6.0166	2.1286	2.1193
C5	2.4503	3.5780	1.3443	4.9625		6.0105	2.1109	5.3250	1.0876	1.0873	6.0560	7.0143
C6	3.5780	2.4503	4.9625	1.3443	6.0105		5.3250	2.1109	6.0560	7.0143	1.0876	1.0873
H7	2.1579	3.2917	1.0906	4.6830	2.1109	5.3250		5.4312	3.0904	2.4457	4.9994	6.4099
H8	3.2917	2.1579	4.6830	1.0906	5.3250	2.1109	5.4312		4.9994	6.4099	3.0904	2.4457
H9	2.7246	3.6215	2.1286	4.8616	1.0876	6.0560	3.0904	4.9994		1.8573	6.2921	6.9761
H10	3.4363	4.6103	2.1193	6.0166	1.0873	7.0143	2.4457	6.4099	1.8573		6.9761	8.0399
H11	3.6215	2.7246	4.8616	2.1286	6.0560	1.0876	4.9994	3.0904	6.2921	6.9761		1.8573
H12	4.6103	3.4363	6.0166	2.1193	7.0143	1.0873	6.4099	2.4457	6.9761	8.0399	1.8573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.535
C1	C3	H7	116.621	C2	C1	C3	180.000
C2	C4	C6	123.535	C2	C4	H8	116.621
C3	C5	H9	121.795	C3	C5	H10	120.913
C4	C6	H11	121.795	C4	C6	H12	120.913
C5	C3	H7	119.844	C6	C4	H8	119.844
H9	C5	H10	117.292	H11	C6	H12	117.292

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

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

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