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	hartrees
Energy at 0K	-231.054573
Energy at 298.15K
HF Energy	-230.510758
Nuclear repulsion energy	172.560003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3273	3110	0.00
2	A_g	3180	3022	0.00
3	A_g	3167	3009	0.00
4	A_g	2222	2111	0.00
5	A_g	1650	1567	0.00
6	A_g	1491	1416	0.00
7	A_g	1368	1299	0.00
8	A_g	1127	1071	0.00
9	A_g	715	679	0.00
10	A_g	519	493	0.00
11	A_g	225	214	0.00
12	A_u	1017	967	52.92
13	A_u	921	875	90.33
14	A_u	679	645	5.58
15	A_u	151	144	5.39
16	A_u	26	25	0.02
17	B_g	1015	964	0.00
18	B_g	922	876	0.00
19	B_g	626	595	0.00
20	B_g	371i	353i	0.00
21	B_u	3273	3110	35.57
22	B_u	3180	3021	20.05
23	B_u	3168	3009	20.33
24	B_u	1671	1588	27.57
25	B_u	1508	1433	4.09
26	B_u	1369	1301	2.12
27	B_u	1226	1165	19.78
28	B_u	1035	984	0.25
29	B_u	539	512	4.43
30	B_u	107	101	1.98

Atom	x (Å)	y (Å)
C1	0.000	0.620
C2	0.000	-0.620
C3	0.000	2.063
C4	0.000	-2.063
C5	1.120	2.833
C6	-1.120	-2.833
H7	-0.977	2.552
H8	0.977	-2.552
H9	2.119	2.397
H10	1.052	3.919
H11	-2.119	-2.397
H12	-1.052	-3.919

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2406	1.4429	2.6835	2.4796	3.6300	2.1647	3.3193	2.7654	3.4625	3.6872	4.6597
C2	1.2406		2.6835	1.4429	3.6300	2.4796	3.3193	2.1647	3.6872	4.6597	2.7654	3.4625
C3	1.4429	2.6835		4.1265	1.3587	5.0223	1.0926	4.7175	2.1450	2.1333	4.9382	6.0741
C4	2.6835	1.4429	4.1265		5.0223	1.3587	4.7175	1.0926	4.9382	6.0741	2.1450	2.1333
C5	2.4796	3.6300	1.3587	5.0223		6.0919	2.1158	5.3864	1.0897	1.0885	6.1515	7.0924
C6	3.6300	2.4796	5.0223	1.3587	6.0919		5.3864	2.1158	6.1515	7.0924	1.0897	1.0885
H7	2.1647	3.3193	1.0926	4.7175	2.1158	5.3864		5.4652	3.0999	2.4470	5.0792	6.4713
H8	3.3193	2.1647	4.7175	1.0926	5.3864	2.1158	5.4652		5.0792	6.4713	3.0999	2.4470
H9	2.7654	3.6872	2.1450	4.9382	1.0897	6.1515	3.0999	5.0792		1.8583	6.3989	7.0676
H10	3.4625	4.6597	2.1333	6.0741	1.0885	7.0924	2.4470	6.4713	1.8583		7.0676	8.1156
H11	3.6872	2.7654	4.9382	2.1450	6.1515	1.0897	5.0792	3.0999	6.3989	7.0676		1.8583
H12	4.6597	3.4625	6.0741	2.1333	7.0924	1.0885	6.4713	2.4470	7.0676	8.1156	1.8583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.489
C1	C3	H7	116.569	C2	C1	C3	180.000
C2	C4	C6	124.489	C2	C4	H8	116.569
C3	C5	H9	121.964	C3	C5	H10	120.930
C4	C6	H11	121.964	C4	C6	H12	120.930
C5	C3	H7	118.942	C6	C4	H8	118.942
H9	C5	H10	117.107	H11	C6	H12	117.107

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

using model chemistry: MP2=FULL/6-31G

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/6-31G

States and conformations

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