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	hartrees
Energy at 0K	-231.444220
Energy at 298.15K	-231.447540
HF Energy	-230.618348
Nuclear repulsion energy	173.268759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3302	3200	0.00
2	A_g	3205	3106	0.00
3	A_g	3190	3091	0.00
4	A_g	2204	2136	0.00
5	A_g	1628	1578	0.00
6	A_g	1428	1384	0.00
7	A_g	1309	1269	0.00
8	A_g	1064	1031	0.00
9	A_g	707	685	0.00
10	A_g	431	418	0.00
11	A_g	132	128	0.00
12	A_u	995	964	48.59
13	A_u	929	900	64.97
14	A_u	673	652	10.56
15	A_u	161	156	7.07
16	A_u	42	41	0.13
17	B_g	991	961	0.00
18	B_g	929	901	0.00
19	B_g	662	641	0.00
20	B_g	201	194	0.00
21	B_u	3302	3200	11.04
22	B_u	3205	3106	21.05
23	B_u	3190	3091	3.03
24	B_u	1660	1609	45.29
25	B_u	1453	1408	6.39
26	B_u	1307	1266	4.16
27	B_u	1219	1181	10.85
28	B_u	1008	977	0.09
29	B_u	511	495	10.06
30	B_u	103	100	2.36

Atom	x (Å)	y (Å)
C1	0.000	0.621
C2	0.000	-0.621
C3	0.000	2.052
C4	0.000	-2.052
C5	1.130	2.804
C6	-1.130	-2.804
H7	-0.976	2.547
H8	0.976	-2.547
H9	2.118	2.339
H10	1.069	3.893
H11	-2.118	-2.339
H12	-1.069	-3.893

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2422	1.4306	2.6728	2.4577	3.6063	2.1594	3.3153	2.7272	3.4424	3.6399	4.6392
C2	1.2422		2.6728	1.4306	3.6063	2.4577	3.3153	2.1594	3.6399	4.6392	2.7272	3.4424
C3	1.4306	2.6728		4.1034	1.3573	4.9851	1.0948	4.7014	2.1375	2.1293	4.8750	6.0403
C4	2.6728	1.4306	4.1034		4.9851	1.3573	4.7014	1.0948	4.8750	6.0403	2.1375	2.1293
C5	2.4577	3.6063	1.3573	4.9851		6.0456	2.1217	5.3531	1.0919	1.0913	6.0825	7.0487
C6	3.6063	2.4577	4.9851	1.3573	6.0456		5.3531	2.1217	6.0825	7.0487	1.0919	1.0913
H7	2.1594	3.3153	1.0948	4.7014	2.1217	5.3531		5.4558	3.1013	2.4484	5.0179	6.4412
H8	3.3153	2.1594	4.7014	1.0948	5.3531	2.1217	5.4558		5.0179	6.4412	3.1013	2.4484
H9	2.7272	3.6399	2.1375	4.8750	1.0919	6.0825	3.1013	5.0179		1.8751	6.3111	7.0000
H10	3.4424	4.6392	2.1293	6.0403	1.0913	7.0487	2.4484	6.4412	1.8751		7.0000	8.0747
H11	3.6399	2.7272	4.8750	2.1375	6.0825	1.0919	5.0179	3.1013	6.3111	7.0000		1.8751
H12	4.6392	3.4424	6.0403	2.1293	7.0487	1.0913	6.4412	2.4484	7.0000	8.0747	1.8751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.642
C1	C3	H7	116.911	C2	C1	C3	180.000
C2	C4	C6	123.642	C2	C4	H8	116.911
C3	C5	H9	121.177	C3	C5	H10	120.441
C4	C6	H11	121.177	C4	C6	H12	120.441
C5	C3	H7	119.447	C6	C4	H8	119.447
H9	C5	H10	118.382	H11	C6	H12	118.382

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

using model chemistry: MP2=FULL/aug-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: MP2=FULL/aug-cc-pVDZ

States and conformations

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