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	hartrees
Energy at 0K	-231.516549
Energy at 298.15K
HF Energy	-230.672354
Nuclear repulsion energy	175.406183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3312	3097	0.00
2	A_g	3230	3021	0.00
3	A_g	3216	3007	0.00
4	A_g	2385	2230	0.00
5	A_g	1696	1586	0.00
6	A_g	1477	1381	0.00
7	A_g	1354	1266	0.00
8	A_g	1110	1038	0.00
9	A_g	728	681	0.00
10	A_g	522	488	0.00
11	A_g	212	199	0.00
12	A_u	995	930	57.40
13	A_u	876	819	68.42
14	A_u	620	580	10.40
15	A_u	145	135	7.46
16	A_u	5i	4i	0.00
17	B_g	994	929	0.00
18	B_g	876	819	0.00
19	B_g	576	539	0.00
20	B_g	373i	349i	0.00
21	B_u	3312	3097	17.79
22	B_u	3230	3021	18.44
23	B_u	3216	3007	4.44
24	B_u	1719	1607	33.21
25	B_u	1493	1397	4.79
26	B_u	1351	1263	4.90
27	B_u	1228	1148	16.37
28	B_u	1032	965	0.06
29	B_u	538	503	8.63
30	B_u	109	102	2.56

Atom	x (Å)	y (Å)
C1	0.000	0.603
C2	0.000	-0.603
C3	0.000	2.033
C4	0.000	-2.033
C5	1.117	2.766
C6	-1.117	-2.766
H7	-0.968	2.518
H8	0.968	-2.518
H9	2.095	2.307
H10	1.070	3.845
H11	-2.095	-2.307
H12	-1.070	-3.845

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2053	1.4303	2.6356	2.4348	3.5491	2.1463	3.2676	2.7004	3.4143	3.5851	4.5746
C2	1.2053		2.6356	1.4303	3.5491	2.4348	3.2676	2.1463	3.5851	4.5746	2.7004	3.4143
C3	1.4303	2.6356		4.0659	1.3360	4.9273	1.0828	4.6530	2.1126	2.1043	4.8188	5.9746
C4	2.6356	1.4303	4.0659		4.9273	1.3360	4.6530	1.0828	4.8188	5.9746	2.1126	2.1043
C5	2.4348	3.5491	1.3360	4.9273		5.9662	2.0994	5.2866	1.0806	1.0800	6.0040	6.9634
C6	3.5491	2.4348	4.9273	1.3360	5.9662		5.2866	2.0994	6.0040	6.9634	1.0806	1.0800
H7	2.1463	3.2676	1.0828	4.6530	2.0994	5.2866		5.3958	3.0701	2.4314	4.9548	6.3642
H8	3.2676	2.1463	4.6530	1.0828	5.2866	2.0994	5.3958		4.9548	6.3642	3.0701	2.4314
H9	2.7004	3.5851	2.1126	4.8188	1.0806	6.0040	3.0701	4.9548		1.8488	6.2319	6.9179
H10	3.4143	4.5746	2.1043	5.9746	1.0800	6.9634	2.4314	6.3642	1.8488		6.9179	7.9822
H11	3.5851	2.7004	4.8188	2.1126	6.0040	1.0806	4.9548	3.0701	6.2319	6.9179		1.8488
H12	4.5746	3.4143	5.9746	2.1043	6.9634	1.0800	6.3642	2.4314	6.9179	7.9822	1.8488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.287
C1	C3	H7	116.630	C2	C1	C3	180.000
C2	C4	C6	123.287	C2	C4	H8	116.630
C3	C5	H9	121.548	C3	C5	H10	120.777
C4	C6	H11	121.548	C4	C6	H12	120.777
C5	C3	H7	120.083	C6	C4	H8	120.083
H9	C5	H10	117.675	H11	C6	H12	117.675

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

using model chemistry: MP3/TZVP

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/TZVP

States and conformations

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