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	hartrees
Energy at 0K	-231.457608
Energy at 298.15K	-231.461423
HF Energy	-230.607269
Nuclear repulsion energy	175.108539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3362	3362	0.00
2	A_g	3272	3272	0.00
3	A_g	3260	3260	0.00
4	A_g	2401	2401	0.00
5	A_g	1727	1727	0.00
6	A_g	1494	1494	0.00
7	A_g	1366	1366	0.00
8	A_g	1121	1121	0.00
9	A_g	739	739	0.00
10	A_g	545	545	0.00
11	A_g	232	232	0.00
12	A_u	1027	1027	42.65
13	A_u	942	942	64.31
14	A_u	679	679	6.27
15	A_u	186	186	5.04
16	A_u	38	38	0.05
17	B_g	1025	1025	0.00
18	B_g	943	943	0.00
19	B_g	666	666	0.00
20	B_g	320	320	0.00
21	B_u	3362	3362	21.44
22	B_u	3271	3271	21.15
23	B_u	3260	3260	8.84
24	B_u	1750	1750	22.47
25	B_u	1513	1513	4.94
26	B_u	1363	1363	6.80
27	B_u	1244	1244	16.44
28	B_u	1043	1043	0.04
29	B_u	537	537	8.01
30	B_u	114	114	1.90

Atom	x (Å)	y (Å)
C1	0.000	0.606
C2	0.000	-0.606
C3	0.000	2.037
C4	0.000	-2.037
C5	1.118	2.773
C6	-1.118	-2.773
H7	-0.966	2.522
H8	0.966	-2.522
H9	2.095	2.317
H10	1.071	3.850
H11	-2.095	-2.317
H12	-1.071	-3.850

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2110	1.4316	2.6426	2.4393	3.5591	2.1467	3.2738	2.7054	3.4171	3.5960	4.5829
C2	1.2110		2.6426	1.4316	3.5591	2.4393	3.2738	2.1467	3.5960	4.5829	2.7054	3.4171
C3	1.4316	2.6426		4.0742	1.3388	4.9387	1.0813	4.6608	2.1139	2.1061	4.8320	5.9842
C4	2.6426	1.4316	4.0742		4.9387	1.3388	4.6608	1.0813	4.8320	5.9842	2.1139	2.1061
C5	2.4393	3.5591	1.3388	4.9387		5.9806	2.0995	5.2980	1.0784	1.0781	6.0198	6.9762
C6	3.5591	2.4393	4.9387	1.3388	5.9806		5.2980	2.0995	6.0198	6.9762	1.0784	1.0781
H7	2.1467	3.2738	1.0813	4.6608	2.0995	5.2980		5.4024	3.0684	2.4320	4.9694	6.3737
H8	3.2738	2.1467	4.6608	1.0813	5.2980	2.0995	5.4024		4.9694	6.3737	3.0684	2.4320
H9	2.7054	3.5960	2.1139	4.8320	1.0784	6.0198	3.0684	4.9694		1.8439	6.2477	6.9328
H10	3.4171	4.5829	2.1061	5.9842	1.0781	6.9762	2.4320	6.3737	1.8439		6.9328	7.9933
H11	3.5960	2.7054	4.8320	2.1139	6.0198	1.0784	4.9694	3.0684	6.2477	6.9328		1.8439
H12	4.5829	3.4171	5.9842	2.1061	6.9762	1.0781	6.3737	2.4320	6.9328	7.9933	1.8439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.364
C1	C3	H7	116.670	C2	C1	C3	180.000
C2	C4	C6	123.364	C2	C4	H8	116.670
C3	C5	H9	121.600	C3	C5	H10	120.863
C4	C6	H11	121.600	C4	C6	H12	120.863
C5	C3	H7	119.967	C6	C4	H8	119.967
H9	C5	H10	117.538	H11	C6	H12	117.538

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

using model chemistry: MP3=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: MP3=FULL/6-31G**

States and conformations

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