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	hartrees
Energy at 0K	-231.408282
Energy at 298.15K	-231.411970
HF Energy	-230.611669
Nuclear repulsion energy	173.384708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3315	3151	0.00
2	A_g	3214	3055	0.00
3	A_g	3202	3043	0.00
4	A_g	2223	2112	0.00
5	A_g	1649	1567	0.00
6	A_g	1433	1362	0.00
7	A_g	1315	1249	0.00
8	A_g	1078	1024	0.00
9	A_g	720	684	0.00
10	A_g	504	479	0.00
11	A_g	202	192	0.00
12	A_u	1007	957	44.19
13	A_u	924	878	56.98
14	A_u	674	640	9.31
15	A_u	177	168	5.46
16	A_u	43	40	0.08
17	B_g	1003	953	0.00
18	B_g	924	878	0.00
19	B_g	663	630	0.00
20	B_g	321	305	0.00
21	B_u	3315	3151	10.74
22	B_u	3214	3055	20.16
23	B_u	3202	3043	3.45
24	B_u	1680	1597	30.59
25	B_u	1457	1385	5.61
26	B_u	1312	1247	5.95
27	B_u	1225	1165	13.04
28	B_u	1016	966	0.38
29	B_u	521	495	7.43
30	B_u	105	100	1.97

Atom	x (Å)	y (Å)
C1	0.000	0.620
C2	0.000	-0.620
C3	0.000	2.051
C4	0.000	-2.051
C5	1.129	2.800
C6	-1.129	-2.800
H7	-0.978	2.546
H8	0.978	-2.546
H9	2.117	2.333
H10	1.071	3.891
H11	-2.117	-2.333
H12	-1.071	-3.891

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2400	1.4309	2.6709	2.4550	3.6015	2.1604	3.3140	2.7238	3.4423	3.6339	4.6368
C2	1.2400		2.6709	1.4309	3.6015	2.4550	3.3140	2.1604	3.6339	4.6368	2.7238	3.4423
C3	1.4309	2.6709		4.1018	1.3548	4.9806	1.0962	4.7002	2.1362	2.1294	4.8688	6.0381
C4	2.6709	1.4309	4.1018		4.9806	1.3548	4.7002	1.0962	4.8688	6.0381	2.1362	2.1294
C5	2.4550	3.6015	1.3548	4.9806		6.0381	2.1219	5.3486	1.0932	1.0930	6.0737	7.0438
C6	3.6015	2.4550	4.9806	1.3548	6.0381		5.3486	2.1219	6.0737	7.0438	1.0932	1.0930
H7	2.1604	3.3140	1.0962	4.7002	2.1219	5.3486		5.4555	3.1026	2.4506	5.0111	6.4386
H8	3.3140	2.1604	4.7002	1.0962	5.3486	2.1219	5.4555		5.0111	6.4386	3.1026	2.4506
H9	2.7238	3.6339	2.1362	4.8688	1.0932	6.0737	3.1026	5.0111		1.8771	6.3017	6.9937
H10	3.4423	4.6368	2.1294	6.0381	1.0930	7.0438	2.4506	6.4386	1.8771		6.9937	8.0722
H11	3.6339	2.7238	4.8688	2.1362	6.0737	1.0932	5.0111	3.1026	6.3017	6.9937		1.8771
H12	4.6368	3.4423	6.0381	2.1294	7.0438	1.0930	6.4386	2.4506	6.9937	8.0722	1.8771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.570
C1	C3	H7	116.876	C2	C1	C3	180.000
C2	C4	C6	123.570	C2	C4	H8	116.876
C3	C5	H9	121.157	C3	C5	H10	120.520
C4	C6	H11	121.157	C4	C6	H12	120.520
C5	C3	H7	119.555	C6	C4	H8	119.555
H9	C5	H10	118.323	H11	C6	H12	118.323

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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

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