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	hartrees
Energy at 0K	-231.239707
Energy at 298.15K	-231.243734
HF Energy	-230.597606
Nuclear repulsion energy	175.638700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3383	3125	0.00
2	A_g	3302	3050	0.00
3	A_g	3288	3037	0.00
4	A_g	2458	2271	0.00
5	A_g	1783	1647	0.00
6	A_g	1522	1406	0.00
7	A_g	1400	1293	0.00
8	A_g	1151	1063	0.00
9	A_g	757	699	0.00
10	A_g	575	531	0.00
11	A_g	245	226	0.00
12	A_u	1069	988	41.44
13	A_u	1014	937	84.73
14	A_u	720	665	9.01
15	A_u	193	178	5.82
16	A_u	36	33	0.09
17	B_g	1067	985	0.00
18	B_g	1014	937	0.00
19	B_g	729	674	0.00
20	B_g	374	346	0.00
21	B_u	3383	3125	19.51
22	B_u	3301	3049	20.57
23	B_u	3288	3037	8.59
24	B_u	1807	1669	18.12
25	B_u	1539	1421	5.13
26	B_u	1396	1290	8.56
27	B_u	1268	1171	23.12
28	B_u	1064	983	0.19
29	B_u	552	510	8.56
30	B_u	118	109	2.34

Atom	x (Å)	y (Å)
C1	0.000	0.601
C2	0.000	-0.601
C3	0.000	2.033
C4	0.000	-2.033
C5	1.106	2.769
C6	-1.106	-2.769
H7	-0.969	2.514
H8	0.969	-2.514
H9	2.088	2.321
H10	1.055	3.847
H11	-2.088	-2.321
H12	-1.055	-3.847

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2029	1.4312	2.6341	2.4337	3.5474	2.1437	3.2623	2.7048	3.4127	3.5915	4.5718
C2	1.2029		2.6341	1.4312	3.5474	2.4337	3.2623	2.1437	3.5915	4.5718	2.7048	3.4127
C3	1.4312	2.6341		4.0653	1.3291	4.9275	1.0819	4.6484	2.1079	2.0989	4.8282	5.9735
C4	2.6341	1.4312	4.0653		4.9275	1.3291	4.6484	1.0819	4.8282	5.9735	2.1079	2.0989
C5	2.4337	3.5474	1.3291	4.9275		5.9639	2.0913	5.2844	1.0792	1.0790	6.0092	6.9602
C6	3.5474	2.4337	4.9275	1.3291	5.9639		5.2844	2.0913	6.0092	6.9602	1.0792	1.0790
H7	2.1437	3.2623	1.0819	4.6484	2.0913	5.2844		5.3879	3.0633	2.4241	4.9620	6.3611
H8	3.2623	2.1437	4.6484	1.0819	5.2844	2.0913	5.3879		4.9620	6.3611	3.0633	2.4241
H9	2.7048	3.5915	2.1079	4.8282	1.0792	6.0092	3.0633	4.9620		1.8428	6.2436	6.9224
H10	3.4127	4.5718	2.0989	5.9735	1.0790	6.9602	2.4241	6.3611	1.8428		6.9224	7.9781
H11	3.5915	2.7048	4.8282	2.1079	6.0092	1.0792	4.9620	3.0633	6.2436	6.9224		1.8428
H12	4.5718	3.4127	5.9735	2.0989	6.9602	1.0790	6.3611	2.4241	6.9224	7.9781	1.8428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.646
C1	C3	H7	116.394	C2	C1	C3	180.000
C2	C4	C6	123.646	C2	C4	H8	116.394
C3	C5	H9	121.803	C3	C5	H10	120.931
C4	C6	H11	121.803	C4	C6	H12	120.931
C5	C3	H7	119.960	C6	C4	H8	119.960
H9	C5	H10	117.266	H11	C6	H12	117.266

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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