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	hartrees
Energy at 0K	-231.454702
Energy at 298.15K	-231.458276
HF Energy	-230.615037
Nuclear repulsion energy	174.205743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3321	3140	0.00
2	A_g	3234	3058	0.00
3	A_g	3221	3046	0.00
4	A_g	2323	2196	0.00
5	A_g	1691	1599	0.00
6	A_g	1476	1395	0.00
7	A_g	1351	1277	0.00
8	A_g	1109	1049	0.00
9	A_g	725	685	0.00
10	A_g	523	495	0.00
11	A_g	223	211	0.00
12	A_u	1003	949	55.28
13	A_u	931	880	78.86
14	A_u	666	629	11.06
15	A_u	164	155	7.78
16	A_u	26	25	0.06
17	B_g	1001	946	0.00
18	B_g	932	881	0.00
19	B_g	644	609	0.00
20	B_g	236	223	0.00
21	B_u	3321	3140	21.24
22	B_u	3234	3057	22.65
23	B_u	3221	3046	7.54
24	B_u	1714	1620	33.10
25	B_u	1494	1413	5.69
26	B_u	1348	1275	4.68
27	B_u	1226	1159	18.69
28	B_u	1031	974	0.07
29	B_u	530	502	8.75
30	B_u	110	104	2.72

Atom	x (Å)	y (Å)
C1	0.000	0.610
C2	0.000	-0.610
C3	0.000	2.047
C4	0.000	-2.047
C5	1.122	2.791
C6	-1.122	-2.791
H7	-0.970	2.532
H8	0.970	-2.532
H9	2.104	2.338
H10	1.067	3.872
H11	-2.104	-2.338
H12	-1.067	-3.872

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2206	1.4370	2.6576	2.4527	3.5820	2.1528	3.2888	2.7228	3.4315	3.6224	4.6072
C2	1.2206		2.6576	1.4370	3.5820	2.4527	3.2888	2.1528	3.6224	4.6072	2.7228	3.4315
C3	1.4370	2.6576		4.0946	1.3462	4.9671	1.0846	4.6810	2.1243	2.1135	4.8642	6.0143
C4	2.6576	1.4370	4.0946		4.9671	1.3462	4.6810	1.0846	4.8642	6.0143	2.1243	2.1135
C5	2.4527	3.5820	1.3462	4.9671		6.0169	2.1081	5.3257	1.0820	1.0816	6.0598	7.0134
C6	3.5820	2.4527	4.9671	1.3462	6.0169		5.3257	2.1081	6.0598	7.0134	1.0820	1.0816
H7	2.1528	3.2888	1.0846	4.6810	2.1081	5.3257		5.4233	3.0806	2.4382	5.0006	6.4045
H8	3.2888	2.1528	4.6810	1.0846	5.3257	2.1081	5.4233		5.0006	6.4045	3.0806	2.4382
H9	2.7228	3.6224	2.1243	4.8642	1.0820	6.0598	3.0806	5.0006		1.8513	6.2913	6.9727
H10	3.4315	4.6072	2.1135	6.0143	1.0816	7.0134	2.4382	6.4045	1.8513		6.9727	8.0320
H11	3.6224	2.7228	4.8642	2.1243	6.0598	1.0820	5.0006	3.0806	6.2913	6.9727		1.8513
H12	4.6072	3.4315	6.0143	2.1135	7.0134	1.0816	6.4045	2.4382	6.9727	8.0320	1.8513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.560
C1	C3	H7	116.551	C2	C1	C3	180.000
C2	C4	C6	123.560	C2	C4	H8	116.551
C3	C5	H9	121.673	C3	C5	H10	120.657
C4	C6	H11	121.673	C4	C6	H12	120.657
C5	C3	H7	119.889	C6	C4	H8	119.889
H9	C5	H10	117.670	H11	C6	H12	117.670

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

using model chemistry: QCISD/6-31+G**

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: QCISD/6-31+G**

States and conformations

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