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	hartrees
Energy at 0K	-230.286332
Energy at 298.15K	-230.287250
HF Energy	-229.403223
Nuclear repulsion energy	166.452262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3535	3338	80.46
2	A₁	3239	3059	5.06
3	A₁	2138	2019	8.39
4	A₁	1628	1538	2.22
5	A₁	1239	1171	0.21
6	A₁	906	855	4.68
7	A₁	610	576	20.21
8	A₁	422	399	3.31
9	A₁	98	93	0.08
10	A₂	950	898	0.00
11	A₂	594	561	0.00
12	A₂	497	470	0.00
13	A₂	211	199	0.00
14	B₁	778	735	14.67
15	B₁	558	527	90.47
16	B₁	330	312	5.93
17	B₂	3534	3338	62.83
18	B₂	3222	3043	4.09
19	B₂	2153	2034	3.82
20	B₂	1418	1339	1.85
21	B₂	1040	982	6.68
22	B₂	725	685	8.31
23	B₂	601	567	48.80
24	B₂	230	218	2.92

Atom	y (Å)	z (Å)
C1	0.676	1.114
C2	-0.676	1.114
C3	1.459	-0.066
C4	-1.459	-0.066
H5	1.198	2.065
H6	-1.198	2.065
C7	2.152	-1.067
C8	-2.152	-1.067
H9	2.742	-1.950
H10	-2.742	-1.950

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3526	1.4156	2.4392	1.0849	2.1020	2.6337	3.5718	3.6953	4.5906
C2	1.3526		2.4392	1.4156	2.1020	1.0849	3.5718	2.6337	4.5906	3.6953
C3	1.4156	2.4392		2.9171	2.1467	3.4058	1.2182	3.7469	2.2798	4.6039
C4	2.4392	1.4156	2.9171		3.4058	2.1467	3.7469	1.2182	4.6039	2.2798
H5	1.0849	2.1020	2.1467	3.4058		2.3966	3.2744	4.5866	4.3015	5.6255
H6	2.1020	1.0849	3.4058	2.1467	2.3966		4.5866	3.2744	5.6255	4.3015
C7	2.6337	3.5718	1.2182	3.7469	3.2744	4.5866		4.3040	1.0616	4.9731
C8	3.5718	2.6337	3.7469	1.2182	4.5866	3.2744	4.3040		4.9731	1.0616
H9	3.6953	4.5906	2.2798	4.6039	4.3015	5.6255	1.0616	4.9731		5.4845
H10	4.5906	3.6953	4.6039	2.2798	5.6255	4.3015	4.9731	1.0616	5.4845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.545	C1	C2	H6	118.762
C1	C3	C7	178.849	C2	C1	C3	123.545
C2	C1	H5	118.762	C2	C4	C8	178.849
C3	C1	H5	117.693	C3	C7	H9	179.082
C4	C2	H6	117.693	C4	C8	H10	179.082

All results from a given calculation for C₆H₄ ((Z)-Hexa-1,5-diyne-3-ene)

using model chemistry: MP2/6-31G(2df,p)

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 C6H4 ((Z)-Hexa-1,5-diyne-3-ene)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₄ ((Z)-Hexa-1,5-diyne-3-ene)