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	hartrees
Energy at 0K	-231.456067
Energy at 298.15K	-231.459707
HF Energy	-230.592496
Nuclear repulsion energy	173.973083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3268	3143
2	A_g	3179	3057
3	A_g	3164	3043
4	A_g	2237	2152
5	A_g	1655	1591
6	A_g	1459	1403
7	A_g	1339	1288
8	A_g	1103	1060
9	A_g	721	693
10	A_g	517	497
11	A_g	220	212
12	A_u	995	957
13	A_u	903	868
14	A_u	670	644
15	A_u	180	173
16	A_u	39	38
17	B_g	992	954
18	B_g	904	869
19	B_g	653	627
20	B_g	289	278
21	B_u	3268	3143
22	B_u	3179	3056
23	B_u	3164	3043
24	B_u	1680	1616
25	B_u	1479	1422
26	B_u	1337	1286
27	B_u	1231	1184
28	B_u	1025	985
29	B_u	527	507
30	B_u	110	106

Atom	x (Å)	y (Å)
C1	0.000	0.615
C2	0.000	-0.615
C3	0.000	2.044
C4	0.000	-2.044
C5	1.124	2.792
C6	-1.124	-2.792
H7	-0.975	2.537
H8	0.975	-2.537
H9	2.113	2.338
H10	1.071	3.879
H11	-2.113	-2.338
H12	-1.071	-3.879

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2294	1.4295	2.6589	2.4504	3.5875	2.1552	3.2989	2.7269	3.4355	3.6312	4.6196
C2	1.2294		2.6589	1.4295	3.5875	2.4504	3.2989	2.1552	3.6312	4.6196	2.7269	3.4355
C3	1.4295	2.6589		4.0884	1.3498	4.9653	1.0924	4.6836	2.1333	2.1244	4.8654	6.0193
C4	2.6589	1.4295	4.0884		4.9653	1.3498	4.6836	1.0924	4.8654	6.0193	2.1333	2.1244
C5	2.4504	3.5875	1.3498	4.9653		6.0197	2.1141	5.3311	1.0885	1.0881	6.0663	7.0230
C6	3.5875	2.4504	4.9653	1.3498	6.0197		5.3311	2.1141	6.0663	7.0230	1.0885	1.0881
H7	2.1552	3.2989	1.0924	4.6836	2.1141	5.3311		5.4354	3.0944	2.4468	5.0063	6.4166
H8	3.2989	2.1552	4.6836	1.0924	5.3311	2.1141	5.4354		5.0063	6.4166	3.0944	2.4468
H9	2.7269	3.6312	2.1333	4.8654	1.0885	6.0663	3.0944	5.0063		1.8600	6.3033	6.9852
H10	3.4355	4.6196	2.1244	6.0193	1.0881	7.0230	2.4468	6.4166	1.8600		6.9852	8.0483
H11	3.6312	2.7269	4.8654	2.1333	6.0663	1.0885	5.0063	3.0944	6.3033	6.9852		1.8600
H12	4.6196	3.4355	6.0193	2.1244	7.0230	1.0881	6.4166	2.4468	6.9852	8.0483	1.8600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.657
C1	C3	H7	116.800	C2	C1	C3	180.000
C2	C4	C6	123.657	C2	C4	H8	116.800
C3	C5	H9	121.702	C3	C5	H10	120.873
C4	C6	H11	121.702	C4	C6	H12	120.873
C5	C3	H7	119.542	C6	C4	H8	119.542
H9	C5	H10	117.425	H11	C6	H12	117.425

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

using model chemistry: MP4=FULL/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: MP4=FULL/6-31G*

States and conformations

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