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	hartrees
Energy at 0K	-232.069167
Energy at 298.15K
HF Energy	-232.069167
Nuclear repulsion energy	175.621893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3283	3283	0.00
2	A_g	3195	3195	0.00
3	A_g	3183	3183	0.00
4	A_g	2374	2374	0.00
5	A_g	1694	1694	0.00
6	A_g	1448	1448	0.00
7	A_g	1340	1340	0.00
8	A_g	1096	1096	0.00
9	A_g	727	727	0.00
10	A_g	545	545	0.00
11	A_g	227	227	0.00
12	A_u	1019	1019	26.05
13	A_u	956	956	71.60
14	A_u	687	687	8.24
15	A_u	159	159	5.83
16	A_u	36i	36i	0.00
17	B_g	1016	1016	0.00
18	B_g	956	956	0.00
19	B_g	719	719	0.00
20	B_g	374	374	0.00
21	B_u	3283	3283	13.16
22	B_u	3195	3195	18.66
23	B_u	3183	3183	8.00
24	B_u	1719	1719	24.18
25	B_u	1465	1465	6.20
26	B_u	1337	1337	5.85
27	B_u	1219	1219	21.56
28	B_u	1024	1024	0.55
29	B_u	530	530	11.13
30	B_u	109	109	2.24

Atom	x (Å)	y (Å)
C1	0.000	0.603
C2	0.000	-0.603
C3	0.000	2.025
C4	0.000	-2.025
C5	1.105	2.771
C6	-1.105	-2.771
H7	-0.975	2.505
H8	0.975	-2.505
H9	2.092	2.321
H10	1.046	3.853
H11	-2.092	-2.321
H12	-1.046	-3.853

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2065	1.4219	2.6284	2.4331	3.5506	2.1375	3.2580	2.7068	3.4142	3.5956	4.5777
C2	1.2065		2.6284	1.4219	3.5506	2.4331	3.2580	2.1375	3.5956	4.5777	2.7068	3.4142
C3	1.4219	2.6284		4.0503	1.3333	4.9218	1.0871	4.6343	2.1125	2.1063	4.8236	5.9708
C4	2.6284	1.4219	4.0503		4.9218	1.3333	4.6343	1.0871	4.8236	5.9708	2.1125	2.1063
C5	2.4331	3.5506	1.3333	4.9218		5.9664	2.0973	5.2779	1.0841	1.0839	6.0125	6.9648
C6	3.5506	2.4331	4.9218	1.3333	5.9664		5.2779	2.0973	6.0125	6.9648	1.0841	1.0839
H7	2.1375	3.2580	1.0871	4.6343	2.0973	5.2779		5.3769	3.0724	2.4297	4.9541	6.3590
H8	3.2580	2.1375	4.6343	1.0871	5.2779	2.0973	5.3769		4.9541	6.3590	3.0724	2.4297
H9	2.7068	3.5956	2.1125	4.8236	1.0841	6.0125	3.0724	4.9541		1.8547	6.2493	6.9261
H10	3.4142	4.5777	2.1063	5.9708	1.0839	6.9648	2.4297	6.3590	1.8547		6.9261	7.9856
H11	3.5956	2.7068	4.8236	2.1125	6.0125	1.0841	4.9541	3.0724	6.2493	6.9261		1.8547
H12	4.5777	3.4142	5.9708	2.1063	6.9648	1.0839	6.3590	2.4297	6.9261	7.9856	1.8547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.013
C1	C3	H7	116.213	C2	C1	C3	180.000
C2	C4	C6	124.013	C2	C4	H8	116.213
C3	C5	H9	121.484	C3	C5	H10	120.894
C4	C6	H11	121.484	C4	C6	H12	120.894
C5	C3	H7	119.774	C6	C4	H8	119.774
H9	C5	H10	117.622	H11	C6	H12	117.622

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	0.041
2	C	0.041
3	C	-0.145
4	C	-0.145
5	C	-0.341
6	C	-0.341
7	H	0.148
8	H	0.148
9	H	0.149
10	H	0.148
11	H	0.149
12	H	0.148

	x	y	z
x	9.301	4.071	0.000
y	4.071	18.719	0.000
z	0.000	0.000	4.107

<r²>	246.492
(<r²>)^1/2	15.700

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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