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	hartrees
Energy at 0K	-229.895102
Energy at 298.15K	-229.898827
HF Energy	-229.311474
Nuclear repulsion energy	173.295089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3212	3113	0.00
2	A_g	3136	3040	0.00
3	A_g	3124	3028	0.00
4	A_g	2293	2222	0.00
5	A_g	1649	1598	0.00
6	A_g	1494	1448	0.00
7	A_g	1363	1321	0.00
8	A_g	1136	1101	0.00
9	A_g	709	687	0.00
10	A_g	552	535	0.00
11	A_g	240	233	0.00
12	A_u	1004	973	44.94
13	A_u	941	912	84.39
14	A_u	672	652	8.00
15	A_u	169	164	6.32
16	A_u	29	28	0.08
17	B_g	1002	971	0.00
18	B_g	941	912	0.00
19	B_g	668	648	0.00
20	B_g	286	277	0.00
21	B_u	3212	3113	25.86
22	B_u	3136	3039	15.98
23	B_u	3124	3028	9.34
24	B_u	1662	1610	14.89
25	B_u	1505	1458	3.72
26	B_u	1364	1322	2.30
27	B_u	1197	1160	24.89
28	B_u	1021	990	1.03
29	B_u	546	529	3.79
30	B_u	108	105	2.33

Atom	x (Å)	y (Å)
C1	0.000	0.611
C2	0.000	-0.611
C3	0.000	2.059
C4	0.000	-2.059
C5	1.125	2.807
C6	-1.125	-2.807
H7	-0.978	2.544
H8	0.978	-2.544
H9	2.117	2.356
H10	1.078	3.895
H11	-2.117	-2.356
H12	-1.078	-3.895

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2222	1.4480	2.6702	2.4669	3.5981	2.1668	3.3037	2.7438	3.4560	3.6453	4.6329
C2	1.2222		2.6702	1.4480	3.5981	2.4669	3.3037	2.1668	3.6453	4.6329	2.7438	3.4560
C3	1.4480	2.6702		4.1183	1.3505	4.9941	1.0921	4.7064	2.1379	2.1285	4.8969	6.0507
C4	2.6702	1.4480	4.1183		4.9941	1.3505	4.7064	1.0921	4.8969	6.0507	2.1379	2.1285
C5	2.4669	3.5981	1.3505	4.9941		6.0473	2.1194	5.3531	1.0896	1.0892	6.0965	7.0541
C6	3.5981	2.4669	4.9941	1.3505	6.0473		5.3531	2.1194	6.0965	7.0541	1.0896	1.0892
H7	2.1668	3.3037	1.0921	4.7064	2.1194	5.3531		5.4521	3.1011	2.4596	5.0315	6.4400
H8	3.3037	2.1668	4.7064	1.0921	5.3531	2.1194	5.4521		5.0315	6.4400	3.1011	2.4596
H9	2.7438	3.6453	2.1379	4.8969	1.0896	6.0965	3.1011	5.0315		1.8567	6.3356	7.0203
H10	3.4560	4.6329	2.1285	6.0507	1.0892	7.0541	2.4596	6.4400	1.8567		7.0203	8.0822
H11	3.6453	2.7438	4.8969	2.1379	6.0965	1.0896	5.0315	3.1011	6.3356	7.0203		1.8567
H12	4.6329	3.4560	6.0507	2.1285	7.0541	1.0892	6.4400	2.4596	7.0203	8.0822	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.607
C1	C3	H7	116.385	C2	C1	C3	180.000
C2	C4	C6	123.607	C2	C4	H8	116.385
C3	C5	H9	121.990	C3	C5	H10	121.119
C4	C6	H11	121.990	C4	C6	H12	121.119
C5	C3	H7	120.008	C6	C4	H8	120.008
H9	C5	H10	116.891	H11	C6	H12	116.891

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

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

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