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	hartrees
Energy at 0K	-231.039151
Energy at 298.15K	-231.042664
HF Energy	-230.524395
Nuclear repulsion energy	171.185121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3267	3147	0.00
2	A_g	3164	3047	0.00
3	A_g	3146	3030	0.00
4	A_g	2192	2111	0.00
5	A_g	1611	1552	0.00
6	A_g	1459	1405	0.00
7	A_g	1333	1284	0.00
8	A_g	1094	1054	0.00
9	A_g	695	670	0.00
10	A_g	491	473	0.00
11	A_g	196	189	0.00
12	A_u	989	952	85.49
13	A_u	873	841	93.40
14	A_u	675	650	13.77
15	A_u	164	158	9.20
16	A_u	13	13	0.00
17	B_g	989	952	0.00
18	B_g	870	838	0.00
19	B_g	674	649	0.00
20	B_g	318	306	0.00
21	B_u	3267	3147	48.01
22	B_u	3163	3047	36.63
23	B_u	3147	3030	17.63
24	B_u	1635	1575	45.21
25	B_u	1483	1428	6.44
26	B_u	1336	1287	0.70
27	B_u	1204	1159	21.92
28	B_u	1014	977	0.60
29	B_u	526	507	4.51
30	B_u	103	100	2.88

Atom	x (Å)	y (Å)
C1	0.000	0.626
C2	0.000	-0.626
C3	0.000	2.079
C4	0.000	-2.079
C5	1.135	2.855
C6	-1.135	-2.855
H7	-0.981	2.570
H8	0.981	-2.570
H9	2.134	2.410
H10	1.064	3.946
H11	-2.134	-2.410
H12	-1.064	-3.946

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2518	1.4529	2.7047	2.5010	3.6609	2.1774	3.3429	2.7814	3.4863	3.7107	4.6939
C2	1.2518		2.7047	1.4529	3.6609	2.5010	3.3429	2.1774	3.7107	4.6939	2.7814	3.4863
C3	1.4529	2.7047		4.1576	1.3746	5.0623	1.0971	4.7510	2.1594	2.1491	4.9701	6.1178
C4	2.7047	1.4529	4.1576		5.0623	1.3746	4.7510	1.0971	4.9701	6.1178	2.1594	2.1491
C5	2.5010	3.6609	1.3746	5.0623		6.1439	2.1350	5.4267	1.0936	1.0933	6.1968	7.1472
C6	3.6609	2.5010	5.0623	1.3746	6.1439		5.4267	2.1350	6.1968	7.1472	1.0936	1.0933
H7	2.1774	3.3429	1.0971	4.7510	2.1350	5.4267		5.5014	3.1191	2.4653	5.1114	6.5160
H8	3.3429	2.1774	4.7510	1.0971	5.4267	2.1350	5.5014		5.1114	6.5160	3.1191	2.4653
H9	2.7814	3.7107	2.1594	4.9701	1.0936	6.1968	3.1191	5.1114		1.8714	6.4377	7.1150
H10	3.4863	4.6939	2.1491	6.1178	1.0933	7.1472	2.4653	6.5160	1.8714		7.1150	8.1736
H11	3.7107	2.7814	4.9701	2.1594	6.1968	1.0936	5.1114	3.1191	6.4377	7.1150		1.8714
H12	4.6939	3.4863	6.1178	2.1491	7.1472	1.0933	6.5160	2.4653	7.1150	8.1736	1.8714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.364
C1	C3	H7	116.585	C2	C1	C3	180.000
C2	C4	C6	124.364	C2	C4	H8	116.585
C3	C5	H9	121.639	C3	C5	H10	120.679
C4	C6	H11	121.639	C4	C6	H12	120.679
C5	C3	H7	119.051	C6	C4	H8	119.051
H9	C5	H10	117.682	H11	C6	H12	117.682

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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