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	hartrees
Energy at 0K	-231.915180
Energy at 298.15K	-231.919067
HF Energy	-231.915180
Nuclear repulsion energy	175.573469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3265	3133	0.00
2	A_g	3172	3044	0.00
3	A_g	3160	3033	0.00
4	A_g	2320	2226	0.00
5	A_g	1670	1603	0.00
6	A_g	1443	1384	0.00
7	A_g	1328	1274	0.00
8	A_g	1093	1049	0.00
9	A_g	731	701	0.00
10	A_g	547	525	0.00
11	A_g	228	219	0.00
12	A_u	1011	970	43.94
13	A_u	938	900	93.11
14	A_u	684	657	13.90
15	A_u	181	174	7.13
16	A_u	53	51	0.17
17	B_g	1006	965	0.00
18	B_g	938	900	0.00
19	B_g	709	680	0.00
20	B_g	377	362	0.00
21	B_u	3265	3133	19.77
22	B_u	3172	3044	15.90
23	B_u	3160	3033	20.19
24	B_u	1704	1635	27.52
25	B_u	1465	1406	6.41
26	B_u	1325	1272	4.20
27	B_u	1231	1182	17.81
28	B_u	1024	983	2.11
29	B_u	530	509	10.61
30	B_u	110	106	2.74

Atom	x (Å)	y (Å)
C1	0.000	0.606
C2	0.000	-0.606
C3	0.000	2.020
C4	0.000	-2.020
C5	1.103	2.776
C6	-1.103	-2.776
H7	-0.977	2.501
H8	0.977	-2.501
H9	2.094	2.336
H10	1.035	3.859
H11	-2.094	-2.336
H12	-1.035	-3.859

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2116	1.4139	2.6255	2.4347	3.5575	2.1322	3.2569	2.7164	3.4137	3.6111	4.5830
C2	1.2116		2.6255	1.4139	3.5575	2.4347	3.2569	2.1322	3.6111	4.5830	2.7164	3.4137
C3	1.4139	2.6255		4.0394	1.3374	4.9213	1.0888	4.6252	2.1178	2.1105	4.8331	5.9689
C4	2.6255	1.4139	4.0394		4.9213	1.3374	4.6252	1.0888	4.8331	5.9689	2.1178	2.1105
C5	2.4347	3.5575	1.3374	4.9213		5.9749	2.0974	5.2792	1.0847	1.0843	6.0298	6.9712
C6	3.5575	2.4347	4.9213	1.3374	5.9749		5.2792	2.0974	6.0298	6.9712	1.0847	1.0843
H7	2.1322	3.2569	1.0888	4.6252	2.0974	5.2792		5.3702	3.0750	2.4271	4.9648	6.3602
H8	3.2569	2.1322	4.6252	1.0888	5.2792	2.0974	5.3702		4.9648	6.3602	3.0750	2.4271
H9	2.7164	3.6111	2.1178	4.8331	1.0847	6.0298	3.0750	4.9648		1.8544	6.2746	6.9404
H10	3.4137	4.5830	2.1105	5.9689	1.0843	6.9712	2.4271	6.3602	1.8544		6.9404	7.9904
H11	3.6111	2.7164	4.8331	2.1178	6.0298	1.0847	4.9648	3.0750	6.2746	6.9404		1.8544
H12	4.5830	3.4137	5.9689	2.1105	6.9712	1.0843	6.3602	2.4271	6.9404	7.9904	1.8544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.461
C1	C3	H7	116.248	C2	C1	C3	180.000
C2	C4	C6	124.461	C2	C4	H8	116.248
C3	C5	H9	121.589	C3	C5	H10	120.901
C4	C6	H11	121.589	C4	C6	H12	120.901
C5	C3	H7	119.290	C6	C4	H8	119.290
H9	C5	H10	117.511	H11	C6	H12	117.511

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

using model chemistry: HSEh1PBE/6-311G*

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	0.035
2	C	0.035
3	C	-0.312
4	C	-0.312
5	C	-0.409
6	C	-0.409
7	H	0.229
8	H	0.229
9	H	0.230
10	H	0.227
11	H	0.230
12	H	0.227

	x	y	z
x	9.514	4.560	0.000
y	4.560	20.155	0.000
z	0.000	0.000	4.194

<r²>	247.169
(<r²>)^1/2	15.722

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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