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	hartrees
Energy at 0K	-229.791612
Energy at 298.15K	-229.795648
HF Energy	-229.315896
Nuclear repulsion energy	174.896316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3318	3100	0.00
2	A_g	3244	3031	0.00
3	A_g	3230	3018	0.00
4	A_g	2418	2260	0.00
5	A_g	1736	1622	0.00
6	A_g	1546	1444	0.00
7	A_g	1414	1321	0.00
8	A_g	1177	1100	0.00
9	A_g	746	697	0.00
10	A_g	592	553	0.00
11	A_g	258	241	0.00
12	A_u	1068	998	34.49
13	A_u	1021	954	115.76
14	A_u	717	670	9.95
15	A_u	182	170	7.23
16	A_u	33	31	0.12
17	B_g	1066	996	0.00
18	B_g	1021	954	0.00
19	B_g	730	682	0.00
20	B_g	354	331	0.00
21	B_u	3318	3100	22.52
22	B_u	3242	3029	15.69
23	B_u	3230	3018	7.10
24	B_u	1750	1635	15.16
25	B_u	1556	1453	3.93
26	B_u	1412	1320	3.88
27	B_u	1240	1159	28.59
28	B_u	1061	991	0.69
29	B_u	568	531	5.13
30	B_u	116	108	2.71

Atom	x (Å)	y (Å)
C1	0.000	0.604
C2	0.000	-0.604
C3	0.000	2.042
C4	0.000	-2.042
C5	1.111	2.783
C6	-1.111	-2.783
H7	-0.972	2.521
H8	0.972	-2.521
H9	2.096	2.337
H10	1.063	3.863
H11	-2.096	-2.337
H12	-1.063	-3.863

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2073	1.4387	2.6459	2.4458	3.5638	2.1497	3.2723	2.7199	3.4280	3.6112	4.5910
C2	1.2073		2.6459	1.4387	3.5638	2.4458	3.2723	2.1497	3.6112	4.5910	2.7199	3.4280
C3	1.4387	2.6459		4.0846	1.3348	4.9512	1.0837	4.6656	2.1166	2.1080	4.8551	5.9999
C4	2.6459	1.4387	4.0846		4.9512	1.3348	4.6656	1.0837	4.8551	5.9999	2.1166	2.1080
C5	2.4458	3.5638	1.3348	4.9512		5.9923	2.0994	5.3053	1.0814	1.0811	6.0410	6.9918
C6	3.5638	2.4458	4.9512	1.3348	5.9923		5.3053	2.0994	6.0410	6.9918	1.0814	1.0811
H7	2.1497	3.2723	1.0837	4.6656	2.0994	5.3053		5.4037	3.0738	2.4378	4.9861	6.3841
H8	3.2723	2.1497	4.6656	1.0837	5.3053	2.0994	5.4037		4.9861	6.3841	3.0738	2.4378
H9	2.7199	3.6112	2.1166	4.8551	1.0814	6.0410	3.0738	4.9861		1.8425	6.2784	6.9581
H10	3.4280	4.5910	2.1080	5.9999	1.0811	6.9918	2.4378	6.3841	1.8425		6.9581	8.0125
H11	3.6112	2.7199	4.8551	2.1166	6.0410	1.0814	4.9861	3.0738	6.2784	6.9581		1.8425
H12	4.5910	3.4280	5.9999	2.1080	6.9918	1.0811	6.3841	2.4378	6.9581	8.0125	1.8425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.688
C1	C3	H7	116.205	C2	C1	C3	180.000
C2	C4	C6	123.688	C2	C4	H8	116.205
C3	C5	H9	121.975	C3	C5	H10	121.155
C4	C6	H11	121.975	C4	C6	H12	121.155
C5	C3	H7	120.108	C6	C4	H8	120.108
H9	C5	H10	116.870	H11	C6	H12	116.870

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

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

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