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	hartrees
Energy at 0K	-229.855966
Energy at 298.15K	-229.859472
HF Energy	-229.311545
Nuclear repulsion energy	173.571148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3272	3124	0.00
2	A_g	3186	3042	0.00
3	A_g	3175	3031	0.00
4	A_g	2239	2138	0.00
5	A_g	1647	1573	0.00
6	A_g	1509	1440	0.00
7	A_g	1378	1316	0.00
8	A_g	1146	1094	0.00
9	A_g	713	681	0.00
10	A_g	544	520	0.00
11	A_g	234	224	0.00
12	A_u	1029	983	51.64
13	A_u	945	902	91.03
14	A_u	689	658	8.46
15	A_u	165	157	6.21
16	A_u	31	30	0.08
17	B_g	1027	980	0.00
18	B_g	945	902	0.00
19	B_g	661	631	0.00
20	B_g	128	122	0.00
21	B_u	3272	3124	20.87
22	B_u	3186	3042	12.16
23	B_u	3175	3031	9.98
24	B_u	1662	1587	19.62
25	B_u	1522	1453	4.14
26	B_u	1380	1318	1.78
27	B_u	1215	1161	22.77
28	B_u	1037	990	0.54
29	B_u	551	526	3.82
30	B_u	108	103	2.27

Atom	x (Å)	y (Å)
C1	0.000	0.615
C2	0.000	-0.615
C3	0.000	2.054
C4	0.000	-2.054
C5	1.120	2.807
C6	-1.120	-2.807
H7	-0.974	2.541
H8	0.974	-2.541
H9	2.110	2.361
H10	1.065	3.891
H11	-2.110	-2.361
H12	-1.065	-3.891

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2292	1.4391	2.6683	2.4617	3.6000	2.1583	3.3022	2.7393	3.4447	3.6480	4.6293
C2	1.2292		2.6683	1.4391	3.6000	2.4617	3.3022	2.1583	3.6480	4.6293	2.7393	3.4447
C3	1.4391	2.6683		4.1074	1.3496	4.9878	1.0888	4.6965	2.1325	2.1232	4.8932	6.0389
C4	2.6683	1.4391	4.1074		4.9878	1.3496	4.6965	1.0888	4.8932	6.0389	2.1325	2.1232
C5	2.4617	3.6000	1.3496	4.9878		6.0439	2.1107	5.3495	1.0859	1.0853	6.0944	7.0447
C6	3.6000	2.4617	4.9878	1.3496	6.0439		5.3495	2.1107	6.0944	7.0447	1.0859	1.0853
H7	2.1583	3.3022	1.0888	4.6965	2.1107	5.3495		5.4419	3.0894	2.4450	5.0318	6.4320
H8	3.3022	2.1583	4.6965	1.0888	5.3495	2.1107	5.4419		5.0318	6.4320	3.0894	2.4450
H9	2.7393	3.6480	2.1325	4.8932	1.0859	6.0944	3.0894	5.0318		1.8527	6.3334	7.0118
H10	3.4447	4.6293	2.1232	6.0389	1.0853	7.0447	2.4450	6.4320	1.8527		7.0118	8.0674
H11	3.6480	2.7393	4.8932	2.1325	6.0944	1.0859	5.0318	3.0894	6.3334	7.0118		1.8527
H12	4.6293	3.4447	6.0389	2.1232	7.0447	1.0853	6.4320	2.4450	7.0118	8.0674	1.8527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.914
C1	C3	H7	116.570	C2	C1	C3	180.000
C2	C4	C6	123.914	C2	C4	H8	116.570
C3	C5	H9	121.858	C3	C5	H10	120.995
C4	C6	H11	121.858	C4	C6	H12	120.995
C5	C3	H7	119.516	C6	C4	H8	119.516
H9	C5	H10	117.147	H11	C6	H12	117.147

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

using model chemistry: MP2=FULL/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: MP2=FULL/3-21G

States and conformations

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