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	hartrees
Energy at 0K	-231.513438
Energy at 298.15K	-231.516667
HF Energy	-230.616915
Nuclear repulsion energy	172.463658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3268	3192
2	A_g	3178	3105
3	A_g	3164	3091
4	A_g	2232	2180
5	A_g	1653	1614
6	A_g	1457	1423
7	A_g	1338	1307
8	A_g	1101	1075
9	A_g	719	702
10	A_g	512	500
11	A_g	217	212
12	A_u	992	970
13	A_u	899	878
14	A_u	667	652
15	A_u	177	173
16	A_u	38	37
17	B_g	990	967
18	B_g	900	879
19	B_g	645	630
20	B_g	259	253
21	B_u	3268	3192
22	B_u	3178	3104
23	B_u	3164	3091
24	B_u	1677	1639
25	B_u	1477	1443
26	B_u	1335	1305
27	B_u	1230	1201
28	B_u	1023	1000
29	B_u	525	513
30	B_u	110	107

Atom	x (Å)	y (Å)
C1	0.000	0.622
C2	0.000	-0.622
C3	0.000	2.063
C4	0.000	-2.063
C5	1.133	2.819
C6	-1.133	-2.819
H7	-0.982	2.555
H8	0.982	-2.555
H9	2.127	2.357
H10	1.071	3.913
H11	-2.127	-2.357
H12	-1.071	-3.913

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2435	1.4412	2.6847	2.4726	3.6229	2.1682	3.3248	2.7448	3.4611	3.6601	4.6594
C2	1.2435		2.6847	1.4412	3.6229	2.4726	3.3248	2.1682	3.6601	4.6594	2.7448	3.4611
C3	1.4412	2.6847		4.1259	1.3624	5.0121	1.0984	4.7209	2.1468	2.1377	4.9051	6.0711
C4	2.6847	1.4412	4.1259		5.0121	1.3624	4.7209	1.0984	4.9051	6.0711	2.1468	2.1377
C5	2.4726	3.6229	1.3624	5.0121		6.0771	2.1318	5.3762	1.0958	1.0952	6.1173	7.0840
C6	3.6229	2.4726	5.0121	1.3624	6.0771		5.3762	2.1318	6.1173	7.0840	1.0958	1.0952
H7	2.1682	3.3248	1.0984	4.7209	2.1318	5.3762		5.4740	3.1151	2.4620	5.0433	6.4681
H8	3.3248	2.1682	4.7209	1.0984	5.3762	2.1318	5.4740		5.0433	6.4681	3.1151	2.4620
H9	2.7448	3.6601	2.1468	4.9051	1.0958	6.1173	3.1151	5.0433		1.8800	6.3493	7.0384
H10	3.4611	4.6594	2.1377	6.0711	1.0952	7.0840	2.4620	6.4681	1.8800		7.0384	8.1137
H11	3.6601	2.7448	4.9051	2.1468	6.1173	1.0958	5.0433	3.1151	6.3493	7.0384		1.8800
H12	4.6594	3.4611	6.0711	2.1377	7.0840	1.0952	6.4681	2.4620	7.0384	8.1137	1.8800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.726
C1	C3	H7	116.592	C2	C1	C3	180.000
C2	C4	C6	123.726	C2	C4	H8	116.592
C3	C5	H9	121.321	C3	C5	H10	120.486
C4	C6	H11	121.321	C4	C6	H12	120.486
C5	C3	H7	119.682	C6	C4	H8	119.682
H9	C5	H10	118.193	H11	C6	H12	118.193

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

using model chemistry: MP4/aug-cc-pVDZ

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: MP4/aug-cc-pVDZ

States and conformations

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