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	hartrees
Energy at 0K	-231.581606
Energy at 298.15K	-231.585264
HF Energy	-230.648689
Nuclear repulsion energy	174.594105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3298	3128	0.00
2	A_g	3202	3037	0.00
3	A_g	3191	3027	0.00
4	A_g	2232	2117	0.00
5	A_g	1643	1558	0.00
6	A_g	1444	1369	0.00
7	A_g	1325	1257	0.00
8	A_g	1087	1031	0.00
9	A_g	720	683	0.00
10	A_g	523	496	0.00
11	A_g	218	207	0.00
12	A_u	1004	952	51.25
13	A_u	907	860	69.92
14	A_u	665	631	9.38
15	A_u	177	168	6.54
16	A_u	40	38	0.06
17	B_g	1001	949	0.00
18	B_g	907	861	0.00
19	B_g	641	608	0.00
20	B_g	276	261	0.00
21	B_u	3298	3128	13.82
22	B_u	3202	3037	20.83
23	B_u	3191	3027	5.25
24	B_u	1672	1586	32.95
25	B_u	1467	1391	5.54
26	B_u	1323	1255	5.06
27	B_u	1228	1165	15.07
28	B_u	1020	968	0.25
29	B_u	528	501	7.76
30	B_u	109	103	2.14

Atom	x (Å)	y (Å)
C1	0.000	0.613
C2	0.000	-0.613
C3	0.000	2.036
C4	0.000	-2.036
C5	1.122	2.781
C6	-1.122	-2.781
H7	-0.970	2.528
H8	0.970	-2.528
H9	2.103	2.319
H10	1.067	3.864
H11	-2.103	-2.319
H12	-1.067	-3.864

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2265	1.4232	2.6497	2.4410	3.5750	2.1469	3.2881	2.7078	3.4212	3.6083	4.6025
C2	1.2265		2.6497	1.4232	3.5750	2.4410	3.2881	2.1469	3.6083	4.6025	2.7078	3.4212
C3	1.4232	2.6497		4.0729	1.3467	4.9464	1.0879	4.6668	2.1222	2.1160	4.8364	5.9960
C4	2.6497	1.4232	4.0729		4.9464	1.3467	4.6668	1.0879	4.8364	5.9960	2.1222	2.1160
C5	2.4410	3.5750	1.3467	4.9464		5.9978	2.1076	5.3116	1.0847	1.0843	6.0341	6.9962
C6	3.5750	2.4410	4.9464	1.3467	5.9978		5.3116	2.1076	6.0341	6.9962	1.0847	1.0843
H7	2.1469	3.2881	1.0879	4.6668	2.1076	5.3116		5.4164	3.0808	2.4358	4.9777	6.3931
H8	3.2881	2.1469	4.6668	1.0879	5.3116	2.1076	5.4164		4.9777	6.3931	3.0808	2.4358
H9	2.7078	3.6083	2.1222	4.8364	1.0847	6.0341	3.0808	4.9777		1.8608	6.2610	6.9479
H10	3.4212	4.6025	2.1160	5.9960	1.0843	6.9962	2.4358	6.3931	1.8608		6.9479	8.0169
H11	3.6083	2.7078	4.8364	2.1222	6.0341	1.0847	4.9777	3.0808	6.2610	6.9479		1.8608
H12	4.6025	3.4212	5.9960	2.1160	6.9962	1.0843	6.3931	2.4358	6.9479	8.0169	1.8608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.565
C1	C3	H7	116.886	C2	C1	C3	180.000
C2	C4	C6	123.565	C2	C4	H8	116.886
C3	C5	H9	121.200	C3	C5	H10	120.635
C4	C6	H11	121.200	C4	C6	H12	120.635
C5	C3	H7	119.549	C6	C4	H8	119.549
H9	C5	H10	118.164	H11	C6	H12	118.164

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G**

States and conformations

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