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	hartrees
Energy at 0K	-231.491899
Energy at 298.15K	-231.495516
HF Energy	-230.610582
Nuclear repulsion energy	172.742731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3278	3163
2	A_g	3182	3071
3	A_g	3169	3059
4	A_g	2205	2128
5	A_g	1634	1577
6	A_g	1425	1375
7	A_g	1306	1260
8	A_g	1071	1034
9	A_g	708	683
10	A_g	494	476
11	A_g	199	192
12	A_u	988	953
13	A_u	906	875
14	A_u	660	637
15	A_u	174	168
16	A_u	42	41
17	B_g	985	950
18	B_g	907	875
19	B_g	650	628
20	B_g	314	303
21	B_u	3278	3163
22	B_u	3182	3071
23	B_u	3169	3059
24	B_u	1662	1604
25	B_u	1448	1397
26	B_u	1303	1257
27	B_u	1208	1166
28	B_u	1007	972
29	B_u	515	497
30	B_u	105	101

Atom	x (Å)	y (Å)
C1	0.000	0.620
C2	0.000	-0.620
C3	0.000	2.060
C4	0.000	-2.060
C5	1.131	2.813
C6	-1.131	-2.813
H7	-0.983	2.552
H8	0.983	-2.552
H9	2.125	2.349
H10	1.072	3.907
H11	-2.125	-2.349
H12	-1.072	-3.907

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2408	1.4391	2.6799	2.4672	3.6149	2.1668	3.3207	2.7391	3.4571	3.6514	4.6527
C2	1.2408		2.6799	1.4391	3.6149	2.4672	3.3207	2.1668	3.6514	4.6527	2.7391	3.4571
C3	1.4391	2.6799		4.1190	1.3593	5.0020	1.0989	4.7146	2.1443	2.1362	4.8939	6.0622
C4	2.6799	1.4391	4.1190		5.0020	1.3593	4.7146	1.0989	4.8939	6.0622	2.1443	2.1362
C5	2.4672	3.6149	1.3593	5.0020		6.0637	2.1301	5.3665	1.0961	1.0958	6.1032	7.0720
C6	3.6149	2.4672	5.0020	1.3593	6.0637		5.3665	2.1301	6.1032	7.0720	1.0961	1.0958
H7	2.1668	3.3207	1.0989	4.7146	2.1301	5.3665		5.4685	3.1139	2.4616	5.0321	6.4593
H8	3.3207	2.1668	4.7146	1.0989	5.3665	2.1301	5.4685		5.0321	6.4593	3.1139	2.4616
H9	2.7391	3.6514	2.1443	4.8939	1.0961	6.1032	3.1139	5.0321		1.8801	6.3349	7.0257
H10	3.4571	4.6527	2.1362	6.0622	1.0958	7.0720	2.4616	6.4593	1.8801		7.0257	8.1031
H11	3.6514	2.7391	4.8939	2.1443	6.1032	1.0961	5.0321	3.1139	6.3349	7.0257		1.8801
H12	4.6527	3.4571	6.0622	2.1362	7.0720	1.0958	6.4593	2.4616	7.0257	8.1031	1.8801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.655
C1	C3	H7	116.603	C2	C1	C3	180.000
C2	C4	C6	123.655	C2	C4	H8	116.603
C3	C5	H9	121.318	C3	C5	H10	120.555
C4	C6	H11	121.318	C4	C6	H12	120.555
C5	C3	H7	119.741	C6	C4	H8	119.741
H9	C5	H10	118.126	H11	C6	H12	118.126

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

using model chemistry: MP4=FULL/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=FULL/cc-pVDZ

States and conformations

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