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	hartrees
Energy at 0K	-229.845936
Energy at 298.15K	-229.849387
HF Energy	-229.311452
Nuclear repulsion energy	173.540487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3271	3123	0.00
2	A_g	3186	3041	0.00
3	A_g	3174	3030	0.00
4	A_g	2238	2136	0.00
5	A_g	1647	1572	0.00
6	A_g	1508	1440	0.00
7	A_g	1378	1315	0.00
8	A_g	1146	1094	0.00
9	A_g	712	680	0.00
10	A_g	542	518	0.00
11	A_g	233	222	0.00
12	A_u	1029	982	51.82
13	A_u	944	901	90.85
14	A_u	688	657	8.49
15	A_u	163	156	6.20
16	A_u	31	30	0.08
17	B_g	1026	980	0.00
18	B_g	944	901	0.00
19	B_g	659	629	0.00
20	B_g	101	96	0.00
21	B_u	3271	3123	20.99
22	B_u	3185	3040	12.23
23	B_u	3174	3030	10.06
24	B_u	1661	1586	19.64
25	B_u	1522	1453	4.18
26	B_u	1380	1317	1.79
27	B_u	1215	1160	22.82
28	B_u	1037	990	0.56
29	B_u	551	526	3.83
30	B_u	107	102	2.28

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	2.111	2.361
H10	1.065	3.891
H11	-2.111	-2.361
H12	-1.065	-3.891

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2295	1.4394	2.6689	2.4621	3.6006	2.1587	3.3028	2.7396	3.4452	3.6485	4.6301
C2	1.2295		2.6689	1.4394	3.6006	2.4621	3.3028	2.1587	3.6485	4.6301	2.7396	3.4452
C3	1.4394	2.6689		4.1083	1.3499	4.9887	1.0890	4.6974	2.1328	2.1235	4.8940	6.0400
C4	2.6689	1.4394	4.1083		4.9887	1.3499	4.6974	1.0890	4.8940	6.0400	2.1328	2.1235
C5	2.4621	3.6006	1.3499	4.9887		6.0449	2.1110	5.3504	1.0860	1.0854	6.0953	7.0459
C6	3.6006	2.4621	4.9887	1.3499	6.0449		5.3504	2.1110	6.0953	7.0459	1.0860	1.0854
H7	2.1587	3.3028	1.0890	4.6974	2.1110	5.3504		5.4429	3.0898	2.4454	5.0327	6.4331
H8	3.3028	2.1587	4.6974	1.0890	5.3504	2.1110	5.4429		5.0327	6.4331	3.0898	2.4454
H9	2.7396	3.6485	2.1328	4.8940	1.0860	6.0953	3.0898	5.0327		1.8530	6.3343	7.0128
H10	3.4452	4.6301	2.1235	6.0400	1.0854	7.0459	2.4454	6.4331	1.8530		7.0128	8.0687
H11	3.6485	2.7396	4.8940	2.1328	6.0953	1.0860	5.0327	3.0898	6.3343	7.0128		1.8530
H12	4.6301	3.4452	6.0400	2.1235	7.0459	1.0854	6.4331	2.4454	7.0128	8.0687	1.8530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.909
C1	C3	H7	116.571	C2	C1	C3	180.000
C2	C4	C6	123.909	C2	C4	H8	116.571
C3	C5	H9	121.856	C3	C5	H10	120.993
C4	C6	H11	121.856	C4	C6	H12	120.993
C5	C3	H7	119.520	C6	C4	H8	119.520
H9	C5	H10	117.151	H11	C6	H12	117.151

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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