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	hartrees
Energy at 0K	-230.968890
Energy at 298.15K	-230.969992
HF Energy	-230.968890
Nuclear repulsion energy	162.130604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3476	3356	0.00
2	A_g	3153	3044	0.00
3	A_g	2192	2117	0.00
4	A_g	1646	1589	0.00
5	A_g	1325	1279	0.00
6	A_g	1031	995	0.00
7	A_g	683	660	0.00
8	A_g	533	514	0.00
9	A_g	245	236	0.00
10	A_u	971	938	47.05
11	A_u	644	621	101.19
12	A_u	522	504	8.57
13	A_u	119	115	1.75
14	B_g	872	842	0.00
15	B_g	644	621	0.00
16	B_g	355	343	0.00
17	B_u	3476	3356	201.35
18	B_u	3162	3053	8.08
19	B_u	2216	2139	2.30
20	B_u	1301	1256	0.60
21	B_u	1044	1008	15.77
22	B_u	684	660	99.98
23	B_u	517	499	17.07
24	B_u	130	125	1.38

Atom	x (Å)	y (Å)
C1	-0.560	0.374
C2	0.560	-0.374
C3	-0.560	1.788
C4	0.560	-1.788
H5	-1.528	-0.117
H6	1.528	0.117
C7	-0.560	2.993
C8	0.560	-2.993
H9	-0.565	4.055
H10	0.565	-4.055

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3476	1.4139	2.4355	1.0855	2.1044	2.6186	3.5488	3.6809	4.5702
C2	1.3476		2.4355	1.4139	2.1044	1.0855	3.5488	2.6186	4.5702	3.6809
C3	1.4139	2.4355		3.7477	2.1370	2.6749	1.2048	4.9106	2.2671	5.9507
C4	2.4355	1.4139	3.7477		2.6749	2.1370	4.9106	1.2048	5.9507	2.2671
H5	1.0855	2.1044	2.1370	2.6749		3.0656	3.2571	3.5543	4.2820	4.4600
H6	2.1044	1.0855	2.6749	2.1370	3.0656		3.5543	3.2571	4.4600	4.2820
C7	2.6186	3.5488	1.2048	4.9106	3.2571	3.5543		6.0898	1.0623	7.1374
C8	3.5488	2.6186	4.9106	1.2048	3.5543	3.2571	6.0898		7.1374	1.0623
H9	3.6809	4.5702	2.2671	5.9507	4.2820	4.4600	1.0623	7.1374		8.1888
H10	4.5702	3.6809	5.9507	2.2671	4.4600	4.2820	7.1374	1.0623	8.1888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.744	C1	C2	H6	119.348
C1	C3	C7	180.000	C2	C1	C3	123.744
C2	C1	H5	119.348	C2	C4	C8	180.000
C3	C1	H5	116.908	C3	C7	H9	179.746
C4	C2	H6	116.908	C4	C8	H10	179.746

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.233
2	C	-0.233
3	C	-0.065
4	C	-0.065
5	H	0.163
6	H	0.163
7	C	-0.045
8	C	-0.045
9	H	0.180
10	H	0.180

	x	y	z
x	7.188	-3.028	0.000
y	-3.028	21.262	0.000
z	0.000	0.000	4.945

<r²>	217.399
(<r²>)^1/2	14.744

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

using model chemistry: B3LYP/TZVP

States and conformations

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