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	hartrees
Energy at 0K	-231.910504
Energy at 298.15K	-231.914242
HF Energy	-231.910504
Nuclear repulsion energy	174.758967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3174	3152	0.00
2	A_g	3082	3061	0.00
3	A_g	3056	3035	0.00
4	A_g	2221	2206	0.00
5	A_g	1587	1576	0.00
6	A_g	1389	1380	0.00
7	A_g	1277	1268	0.00
8	A_g	1051	1044	0.00
9	A_g	709	704	0.00
10	A_g	518	515	0.00
11	A_g	217	215	0.00
12	A_u	970	964	35.42
13	A_u	897	891	72.75
14	A_u	660	656	10.50
15	A_u	173	172	6.23
16	A_u	52	52	0.12
17	B_g	964	957	0.00
18	B_g	898	892	0.00
19	B_g	681	676	0.00
20	B_g	365	362	0.00
21	B_u	3174	3152	12.53
22	B_u	3082	3061	5.57
23	B_u	3056	3035	20.01
24	B_u	1623	1612	35.32
25	B_u	1414	1404	5.54
26	B_u	1275	1267	1.83
27	B_u	1197	1188	12.26
28	B_u	990	983	1.81
29	B_u	514	511	11.47
30	B_u	106	106	2.39

Atom	x (Å)	y (Å)
C1	0.000	0.612
C2	0.000	-0.612
C3	0.000	2.023
C4	0.000	-2.023
C5	1.106	2.793
C6	-1.106	-2.793
H7	-0.983	2.506
H8	0.983	-2.506
H9	2.104	2.355
H10	1.029	3.880
H11	-2.104	-2.355
H12	-1.029	-3.880

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2232	1.4119	2.6351	2.4461	3.5801	2.1342	3.2688	2.7325	3.4267	3.6370	4.6081
C2	1.2232		2.6351	1.4119	3.5801	2.4461	3.2688	2.1342	3.6370	4.6081	2.7325	3.4267
C3	1.4119	2.6351		4.0470	1.3477	4.9422	1.0952	4.6348	2.1301	2.1228	4.8578	5.9926
C4	2.6351	1.4119	4.0470		4.9422	1.3477	4.6348	1.0952	4.8578	5.9926	2.1301	2.1228
C5	2.4461	3.5801	1.3477	4.9422		6.0088	2.1092	5.3005	1.0899	1.0894	6.0672	7.0067
C6	3.5801	2.4461	4.9422	1.3477	6.0088		5.3005	2.1092	6.0672	7.0067	1.0899	1.0894
H7	2.1342	3.2688	1.0952	4.6348	2.1092	5.3005		5.3837	3.0911	2.4371	4.9883	6.3860
H8	3.2688	2.1342	4.6348	1.0952	5.3005	2.1092	5.3837		4.9883	6.3860	3.0911	2.4371
H9	2.7325	3.6370	2.1301	4.8578	1.0899	6.0672	3.0911	4.9883		1.8657	6.3160	6.9781
H10	3.4267	4.6081	2.1228	5.9926	1.0894	7.0067	2.4371	6.3860	1.8657		6.9781	8.0285
H11	3.6370	2.7325	4.8578	2.1301	6.0672	1.0899	4.9883	3.0911	6.3160	6.9781		1.8657
H12	4.6081	3.4267	5.9926	2.1228	7.0067	1.0894	6.3860	2.4371	6.9781	8.0285	1.8657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.833
C1	C3	H7	116.130	C2	C1	C3	180.000
C2	C4	C6	124.833	C2	C4	H8	116.130
C3	C5	H9	121.451	C3	C5	H10	120.788
C4	C6	H11	121.451	C4	C6	H12	120.788
C5	C3	H7	119.038	C6	C4	H8	119.038
H9	C5	H10	117.761	H11	C6	H12	117.761

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.002
2	C	-0.002
3	C	-0.118
4	C	-0.118
5	C	-0.223
6	C	-0.223
7	H	0.119
8	H	0.119
9	H	0.110
10	H	0.114
11	H	0.110
12	H	0.114

	x	y	z
x	10.384	4.783	0.000
y	4.783	22.641	0.000
z	0.000	0.000	5.441

<r²>	249.619
(<r²>)^1/2	15.799

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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