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	hartrees
Energy at 0K	-37.387889
Energy at 298.15K	-37.391604
HF Energy	-37.387889
Nuclear repulsion energy	87.738105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3279	3279	0.00
2	A_g	3199	3199	0.00
3	A_g	3182	3182	0.00
4	A_g	2346	2346	0.00
5	A_g	1693	1693	0.00
6	A_g	1439	1439	0.00
7	A_g	1325	1325	0.00
8	A_g	1084	1084	0.00
9	A_g	722	722	0.00
10	A_g	503	503	0.00
11	A_g	181	181	0.00
12	A_u	1027	1027	52.82
13	A_u	972	972	138.66
14	A_u	700	700	19.07
15	A_u	171	171	9.38
16	A_u	4	4	0.01
17	B_g	1025	1025	0.00
18	B_g	973	973	0.00
19	B_g	778	778	0.00
20	B_g	428	428	0.00
21	B_u	3278	3278	41.94
22	B_u	3199	3199	49.82
23	B_u	3182	3182	31.95
24	B_u	1717	1717	36.05
25	B_u	1458	1458	6.10
26	B_u	1324	1324	7.91
27	B_u	1224	1224	21.42
28	B_u	1009	1009	2.60
29	B_u	523	523	10.48
30	B_u	100	100	3.54

Atom	x (Å)	y (Å)
C1	0.000	0.625
C2	0.000	-0.625
C3	0.000	2.075
C4	0.000	-2.075
C5	1.144	2.813
C6	-1.144	-2.813
H7	-0.974	2.572
H8	0.974	-2.572
H9	2.128	2.340
H10	1.098	3.905
H11	-2.128	-2.340
H12	-1.098	-3.905

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2505	1.4501	2.7006	2.4692	3.6240	2.1770	3.3425	2.7332	3.4592	3.6502	4.6619
C2	1.2505		2.7006	1.4501	3.6240	2.4692	3.3425	2.1770	3.6502	4.6619	2.7332	3.4592
C3	1.4501	2.7006		4.1506	1.3617	5.0208	1.0935	4.7484	2.1445	2.1344	4.9018	6.0808
C4	2.7006	1.4501	4.1506		5.0208	1.3617	4.7484	1.0935	4.9018	6.0808	2.1445	2.1344
C5	2.4692	3.6240	1.3617	5.0208		6.0743	2.1321	5.3881	1.0915	1.0931	6.1049	7.0832
C6	3.6240	2.4692	5.0208	1.3617	6.0743		5.3881	2.1321	6.1049	7.0832	1.0915	1.0931
H7	2.1770	3.3425	1.0935	4.7484	2.1321	5.3881		5.5008	3.1108	2.4642	5.0463	6.4788
H8	3.3425	2.1770	4.7484	1.0935	5.3881	2.1321	5.5008		5.0463	6.4788	3.1108	2.4642
H9	2.7332	3.6502	2.1445	4.9018	1.0915	6.1049	3.1108	5.0463		1.8734	6.3266	7.0300
H10	3.4592	4.6619	2.1344	6.0808	1.0931	7.0832	2.4642	6.4788	1.8734		7.0300	8.1139
H11	3.6502	2.7332	4.9018	2.1445	6.1049	1.0915	5.0463	3.1108	6.3266	7.0300		1.8734
H12	4.6619	3.4592	6.0808	2.1344	7.0832	1.0931	6.4788	2.4642	7.0300	8.1139	1.8734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	122.819
C1	C3	H7	117.023	C2	C1	C3	180.000
C2	C4	C6	122.819	C2	C4	H8	117.023
C3	C5	H9	121.508	C3	C5	H10	120.405
C4	C6	H11	121.508	C4	C6	H12	120.405
C5	C3	H7	120.158	C6	C4	H8	120.158
H9	C5	H10	118.087	H11	C6	H12	118.087

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

using model chemistry: wB97X-D/CEP-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	-0.862
2	C	-0.862
3	C	0.682
4	C	0.682
5	C	-0.590
6	C	-0.590
7	H	0.295
8	H	0.295
9	H	0.271
10	H	0.205
11	H	0.271
12	H	0.205

	x	y	z
x	9.724	5.138	0.000
y	5.138	19.929	0.000
z	0.000	0.000	3.981

<r²>	199.605
(<r²>)^1/2	14.128

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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