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	hartrees
Energy at 0K	-229.788578
Energy at 298.15K	-229.792603
HF Energy	-229.316009
Nuclear repulsion energy	174.955289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3322	3091	0.00
2	A_g	3247	3021	0.00
3	A_g	3233	3008	0.00
4	A_g	2424	2255	0.00
5	A_g	1740	1619	0.00
6	A_g	1548	1440	0.00
7	A_g	1416	1317	0.00
8	A_g	1178	1096	0.00
9	A_g	746	695	0.00
10	A_g	592	551	0.00
11	A_g	257	240	0.00
12	A_u	1069	994	33.83
13	A_u	1021	950	117.13
14	A_u	717	667	9.92
15	A_u	182	169	7.21
16	A_u	31	29	0.11
17	B_g	1066	992	0.00
18	B_g	1020	950	0.00
19	B_g	727	677	0.00
20	B_g	348	323	0.00
21	B_u	3322	3091	22.28
22	B_u	3245	3020	14.82
23	B_u	3233	3008	7.62
24	B_u	1755	1633	15.46
25	B_u	1557	1449	3.89
26	B_u	1414	1316	3.84
27	B_u	1242	1156	27.40
28	B_u	1062	988	0.63
29	B_u	568	529	4.99
30	B_u	115	107	2.69

Atom	x (Å)	y (Å)
C1	0.000	0.603
C2	0.000	-0.603
C3	0.000	2.042
C4	0.000	-2.042
C5	1.110	2.782
C6	-1.110	-2.782
H7	-0.973	2.520
H8	0.973	-2.520
H9	2.095	2.337
H10	1.061	3.862
H11	-2.095	-2.337
H12	-1.061	-3.862

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2066	1.4384	2.6450	2.4451	3.5626	2.1491	3.2709	2.7195	3.4271	3.6105	4.5896
C2	1.2066		2.6450	1.4384	3.5626	2.4451	3.2709	2.1491	3.6105	4.5896	2.7195	3.4271
C3	1.4384	2.6450		4.0834	1.3340	4.9498	1.0837	4.6640	2.1158	2.1071	4.8542	5.9983
C4	2.6450	1.4384	4.0834		4.9498	1.3340	4.6640	1.0837	4.8542	5.9983	2.1158	2.1071
C5	2.4451	3.5626	1.3340	4.9498		5.9905	2.0987	5.3036	1.0812	1.0809	6.0396	6.9897
C6	3.5626	2.4451	4.9498	1.3340	5.9905		5.3036	2.0987	6.0396	6.9897	1.0812	1.0809
H7	2.1491	3.2709	1.0837	4.6640	2.0987	5.3036		5.4018	3.0731	2.4369	4.9849	6.3823
H8	3.2709	2.1491	4.6640	1.0837	5.3036	2.0987	5.4018		4.9849	6.3823	3.0731	2.4369
H9	2.7195	3.6105	2.1158	4.8542	1.0812	6.0396	3.0731	4.9849		1.8421	6.2775	6.9564
H10	3.4271	4.5896	2.1071	5.9983	1.0809	6.9897	2.4369	6.3823	1.8421		6.9564	8.0102
H11	3.6105	2.7195	4.8542	2.1158	6.0396	1.0812	4.9849	3.0731	6.2775	6.9564		1.8421
H12	4.5896	3.4271	5.9983	2.1071	6.9897	1.0809	6.3823	2.4369	6.9564	8.0102	1.8421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.711
C1	C3	H7	116.176	C2	C1	C3	180.000
C2	C4	C6	123.711	C2	C4	H8	116.176
C3	C5	H9	121.988	C3	C5	H10	121.151
C4	C6	H11	121.988	C4	C6	H12	121.151
C5	C3	H7	120.113	C6	C4	H8	120.113
H9	C5	H10	116.861	H11	C6	H12	116.861

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

using model chemistry: CID/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: CID/3-21G*

States and conformations

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