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	hartrees
Energy at 0K	-231.309745
Energy at 298.15K	-231.313765
HF Energy	-230.642088
Nuclear repulsion energy	175.638634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3356	3105	0.00
2	A_g	3278	3033	0.00
3	A_g	3260	3016	0.00
4	A_g	2431	2250	0.00
5	A_g	1758	1626	0.00
6	A_g	1507	1394	0.00
7	A_g	1386	1282	0.00
8	A_g	1142	1057	0.00
9	A_g	748	693	0.00
10	A_g	574	532	0.00
11	A_g	244	225	0.00
12	A_u	1058	979	46.91
13	A_u	1003	928	95.33
14	A_u	713	660	12.30
15	A_u	189	175	8.07
16	A_u	35	32	0.11
17	B_g	1056	977	0.00
18	B_g	1003	928	0.00
19	B_g	724	670	0.00
20	B_g	374	346	0.00
21	B_u	3356	3105	21.07
22	B_u	3277	3032	23.29
23	B_u	3260	3016	6.21
24	B_u	1782	1649	22.18
25	B_u	1523	1410	6.99
26	B_u	1382	1279	7.76
27	B_u	1254	1160	23.30
28	B_u	1058	979	0.24
29	B_u	552	511	8.85
30	B_u	116	108	2.84

Atom	x (Å)	y (Å)
C1	0.000	0.600
C2	0.000	-0.600
C3	0.000	2.032
C4	0.000	-2.032
C5	1.106	2.770
C6	-1.106	-2.770
H7	-0.969	2.512
H8	0.969	-2.512
H9	2.088	2.322
H10	1.052	3.848
H11	-2.088	-2.322
H12	-1.052	-3.848

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2006	1.4321	2.6327	2.4357	3.5476	2.1434	3.2599	2.7059	3.4137	3.5913	4.5708
C2	1.2006		2.6327	1.4321	3.5476	2.4357	3.2599	2.1434	3.5913	4.5708	2.7059	3.4137
C3	1.4321	2.6327		4.0647	1.3298	4.9285	1.0814	4.6467	2.1075	2.0983	4.8289	5.9735
C4	2.6327	1.4321	4.0647		4.9285	1.3298	4.6467	1.0814	4.8289	5.9735	2.1075	2.0983
C5	2.4357	3.5476	1.3298	4.9285		5.9661	2.0913	5.2843	1.0789	1.0787	6.0110	6.9612
C6	3.5476	2.4357	4.9285	1.3298	5.9661		5.2843	2.0913	6.0110	6.9612	1.0789	1.0787
H7	2.1434	3.2599	1.0814	4.6467	2.0913	5.2843		5.3852	3.0626	2.4227	4.9618	6.3605
H8	3.2599	2.1434	4.6467	1.0814	5.2843	2.0913	5.3852		4.9618	6.3605	3.0626	2.4227
H9	2.7059	3.5913	2.1075	4.8289	1.0789	6.0110	3.0626	4.9618		1.8439	6.2448	6.9227
H10	3.4137	4.5708	2.0983	5.9735	1.0787	6.9612	2.4227	6.3605	1.8439		6.9227	7.9781
H11	3.5913	2.7059	4.8289	2.1075	6.0110	1.0789	4.9618	3.0626	6.2448	6.9227		1.8439
H12	4.5708	3.4137	5.9735	2.0983	6.9612	1.0787	6.3605	2.4227	6.9227	7.9781	1.8439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.711
C1	C3	H7	116.339	C2	C1	C3	180.000
C2	C4	C6	123.711	C2	C4	H8	116.339
C3	C5	H9	121.732	C3	C5	H10	120.843
C4	C6	H11	121.732	C4	C6	H12	120.843
C5	C3	H7	119.950	C6	C4	H8	119.950
H9	C5	H10	117.426	H11	C6	H12	117.426

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

using model chemistry: CISD/6-311G*

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: CISD/6-311G*

States and conformations

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