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	hartrees
Energy at 0K	-230.720812
Energy at 298.15K	-230.721523
HF Energy	-230.720812
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3440	3372	0.00
2	A_g	3109	3048	0.00
3	A_g	2141	2099	0.00
4	A_g	1608	1576	0.00
5	A_g	1301	1275	0.00
6	A_g	1024	1004	0.00
7	A_g	584	572	0.00
8	A_g	516	506	0.00
9	A_g	239	234	0.00
10	A_u	938	920	38.37
11	A_u	546	535	53.42
12	A_u	495	485	44.23
13	A_u	117	115	0.84
14	B_g	824	808	0.00
15	B_g	512	502	0.00
16	B_g	360	353	0.00
17	B_u	3440	3372	136.40
18	B_u	3116	3055	15.68
19	B_u	2167	2125	0.02
20	B_u	1278	1253	0.97
21	B_u	1047	1026	14.58
22	B_u	587	576	98.97
23	B_u	496	486	1.40
24	B_u	125	122	0.68

Atom	x (Å)	y (Å)
C1	-0.328	0.599
C2	0.328	-0.599
C3	0.328	1.852
C4	-0.328	-1.852
H5	-1.421	0.604
H6	1.421	-0.604
C7	0.859	2.951
C8	-0.859	-2.951
H9	1.340	3.907
H10	-1.340	-3.907

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3650	1.4144	2.4504	1.0932	2.1226	2.6351	3.5894	3.7053	4.6181
C2	1.3650		2.4504	1.4144	2.1226	1.0932	3.5894	2.6351	4.6181	3.7053
C3	1.4144	2.4504		3.7612	2.1484	2.6882	1.2210	4.9476	2.2911	5.9957
C4	2.4504	1.4144	3.7612		2.6882	2.1484	4.9476	1.2210	5.9957	2.2911
H5	1.0932	2.1226	2.1484	2.6882		3.0883	3.2721	3.5997	4.3051	4.5121
H6	2.1226	1.0932	2.6882	2.1484	3.0883		3.5997	3.2721	4.5121	4.3051
C7	2.6351	3.5894	1.2210	4.9476	3.2721	3.5997		6.1475	1.0702	7.2025
C8	3.5894	2.6351	4.9476	1.2210	3.5997	3.2721	6.1475		7.2025	1.0702
H9	3.7053	4.6181	2.2911	5.9957	4.3051	4.5121	1.0702	7.2025		8.2613
H10	4.6181	3.7053	5.9957	2.2911	4.5121	4.3051	7.2025	1.0702	8.2613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.115	C1	C2	H6	119.912
C1	C3	C7	178.188	C2	C1	C3	122.115
C2	C1	H5	119.912	C2	C4	C8	178.188
C3	C1	H5	117.973	C3	C7	H9	176.790
C4	C2	H6	117.973	C4	C8	H10	176.790

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	C	-0.251
2	C	-0.251
3	C	0.379
4	C	0.379
5	H	0.178
6	H	0.178
7	C	-0.509
8	C	-0.509
9	H	0.203
10	H	0.203

	x	y	z
x	6.513	4.279	0.000
y	4.279	20.655	0.000
z	0.000	0.000	3.113

<r²>	219.652
(<r²>)^1/2	14.821

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

using model chemistry: B97D3/6-31G*

States and conformations

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