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	hartrees
Energy at 0K	-231.514432
Energy at 298.15K	-231.518160
HF Energy	-230.650154
Nuclear repulsion energy	174.235455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3265	3115	0.00
2	A_g	3186	3040	0.00
3	A_g	3168	3023	0.00
4	A_g	2315	2209	0.00
5	A_g	1670	1594	0.00
6	A_g	1452	1386	0.00
7	A_g	1333	1271	0.00
8	A_g	1094	1043	0.00
9	A_g	717	684	0.00
10	A_g	529	505	0.00
11	A_g	224	214	0.00
12	A_u	1001	955	49.09
13	A_u	926	884	64.52
14	A_u	666	635	8.63
15	A_u	178	170	6.71
16	A_u	33	31	0.06
17	B_g	999	953	0.00
18	B_g	927	884	0.00
19	B_g	657	626	0.00
20	B_g	317	302	0.00
21	B_u	3265	3115	20.53
22	B_u	3186	3039	22.75
23	B_u	3168	3023	5.55
24	B_u	1695	1617	24.35
25	B_u	1470	1403	5.40
26	B_u	1329	1268	6.22
27	B_u	1213	1157	18.82
28	B_u	1019	972	0.04
29	B_u	528	504	8.14
30	B_u	110	105	2.27

Atom	x (Å)	y (Å)
C1	0.000	0.608
C2	0.000	-0.608
C3	0.000	2.046
C4	0.000	-2.046
C5	1.121	2.789
C6	-1.121	-2.789
H7	-0.975	2.531
H8	0.975	-2.531
H9	2.106	2.330
H10	1.068	3.874
H11	-2.106	-2.330
H12	-1.068	-3.874

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2164	1.4378	2.6542	2.4521	3.5774	2.1555	3.2868	2.7204	3.4359	3.6151	4.6075
C2	1.2164		2.6542	1.4378	3.5774	2.4521	3.2868	2.1555	3.6151	4.6075	2.7204	3.4359
C3	1.4378	2.6542		4.0920	1.3450	4.9633	1.0886	4.6794	2.1251	2.1170	4.8565	6.0154
C4	2.6542	1.4378	4.0920		4.9633	1.3450	4.6794	1.0886	4.8565	6.0154	2.1251	2.1170
C5	2.4521	3.5774	1.3450	4.9633		6.0118	2.1118	5.3217	1.0865	1.0862	6.0515	7.0133
C6	3.5774	2.4521	4.9633	1.3450	6.0118		5.3217	2.1118	6.0515	7.0133	1.0865	1.0862
H7	2.1555	3.2868	1.0886	4.6794	2.1118	5.3217		5.4239	3.0873	2.4448	4.9908	6.4053
H8	3.2868	2.1555	4.6794	1.0886	5.3217	2.1118	5.4239		4.9908	6.4053	3.0873	2.4448
H9	2.7204	3.6151	2.1251	4.8565	1.0865	6.0515	3.0873	4.9908		1.8602	6.2817	6.9688
H10	3.4359	4.6075	2.1170	6.0154	1.0862	7.0133	2.4448	6.4053	1.8602		6.9688	8.0368
H11	3.6151	2.7204	4.8565	2.1251	6.0515	1.0865	4.9908	3.0873	6.2817	6.9688		1.8602
H12	4.6075	3.4359	6.0154	2.1170	7.0133	1.0862	6.4053	2.4448	6.9688	8.0368	1.8602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.530
C1	C3	H7	116.441	C2	C1	C3	180.000
C2	C4	C6	123.530	C2	C4	H8	116.441
C3	C5	H9	121.488	C3	C5	H10	120.729
C4	C6	H11	121.488	C4	C6	H12	120.729
C5	C3	H7	120.030	C6	C4	H8	120.030
H9	C5	H10	117.783	H11	C6	H12	117.783

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

using model chemistry: QCISD/6-311G**

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/6-311G**

States and conformations

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