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	hartrees
Energy at 0K	-229.877755
Energy at 298.15K	-229.881496
HF Energy	-229.313723
Nuclear repulsion energy	174.000609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3258	3258	0.00
2	A_g	3181	3181	0.00
3	A_g	3170	3170	0.00
4	A_g	2366	2366	0.00
5	A_g	1680	1680	0.00
6	A_g	1514	1514	0.00
7	A_g	1381	1381	0.00
8	A_g	1150	1150	0.00
9	A_g	723	723	0.00
10	A_g	566	566	0.00
11	A_g	245	245	0.00
12	A_u	1022	1022	48.10
13	A_u	950	950	91.60
14	A_u	680	680	8.24
15	A_u	171	171	6.63
16	A_u	32	32	0.08
17	B_g	1020	1020	0.00
18	B_g	950	950	0.00
19	B_g	668	668	0.00
20	B_g	260	260	0.00
21	B_u	3258	3258	24.62
22	B_u	3181	3181	14.18
23	B_u	3170	3170	8.23
24	B_u	1694	1694	17.55
25	B_u	1525	1525	3.37
26	B_u	1381	1381	2.45
27	B_u	1214	1214	22.66
28	B_u	1037	1037	0.57
29	B_u	553	553	4.32
30	B_u	111	111	2.40

Atom	x (Å)	y (Å)
C1	0.000	0.607
C2	0.000	-0.607
C3	0.000	2.051
C4	0.000	-2.051
C5	1.121	2.794
C6	-1.121	-2.794
H7	-0.975	2.535
H8	0.975	-2.535
H9	2.110	2.343
H10	1.076	3.879
H11	-2.110	-2.343
H12	-1.076	-3.879

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2142	1.4439	2.6580	2.4573	3.5808	2.1608	3.2902	2.7326	3.4441	3.6274	4.6131
C2	1.2142		2.6580	1.4439	3.5808	2.4573	3.2902	2.1608	3.6274	4.6131	2.7326	3.4441
C3	1.4439	2.6580		4.1019	1.3449	4.9727	1.0888	4.6888	2.1302	2.1210	4.8747	6.0265
C4	2.6580	1.4439	4.1019		4.9727	1.3449	4.6888	1.0888	4.8747	6.0265	2.1302	2.1210
C5	2.4573	3.5808	1.3449	4.9727		6.0205	2.1122	5.3310	1.0865	1.0860	6.0688	7.0249
C6	3.5808	2.4573	4.9727	1.3449	6.0205		5.3310	2.1122	6.0688	7.0249	1.0865	1.0860
H7	2.1608	3.2902	1.0888	4.6888	2.1122	5.3310		5.4327	3.0911	2.4520	5.0090	6.4148
H8	3.2902	2.1608	4.6888	1.0888	5.3310	2.1122	5.4327		5.0090	6.4148	3.0911	2.4520
H9	2.7326	3.6274	2.1302	4.8747	1.0865	6.0688	3.0911	5.0090		1.8509	6.3068	6.9905
H10	3.4441	4.6131	2.1210	6.0265	1.0860	7.0249	2.4520	6.4148	1.8509		6.9905	8.0505
H11	3.6274	2.7326	4.8747	2.1302	6.0688	1.0865	5.0090	3.0911	6.3068	6.9905		1.8509
H12	4.6131	3.4441	6.0265	2.1210	7.0249	1.0860	6.4148	2.4520	6.9905	8.0505	1.8509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.522
C1	C3	H7	116.412	C2	C1	C3	180.000
C2	C4	C6	123.522	C2	C4	H8	116.412
C3	C5	H9	121.998	C3	C5	H10	121.143
C4	C6	H11	121.998	C4	C6	H12	121.143
C5	C3	H7	120.066	C6	C4	H8	120.066
H9	C5	H10	116.858	H11	C6	H12	116.858

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

using model chemistry: MP3=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: MP3=FULL/3-21G*

States and conformations

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