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	hartrees
Energy at 0K	-231.979881
Energy at 298.15K
HF Energy	-231.979881
Nuclear repulsion energy	174.850537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3293	3293	0.00
2	A_g	3200	3200	0.00
3	A_g	3188	3188	0.00
4	A_g	2374	2374	0.00
5	A_g	1711	1711	0.00
6	A_g	1483	1483	0.00
7	A_g	1361	1361	0.00
8	A_g	1123	1123	0.00
9	A_g	738	738	0.00
10	A_g	567	567	0.00
11	A_g	240	240	0.00
12	A_u	1047	1047	9.10
13	A_u	1005	1005	145.69
14	A_u	711	711	12.50
15	A_u	173	173	6.29
16	A_u	24i	24i	0.00
17	B_g	1045	1045	0.00
18	B_g	1003	1003	0.00
19	B_g	767	767	0.00
20	B_g	413	413	0.00
21	B_u	3293	3293	18.61
22	B_u	3200	3200	5.82
23	B_u	3188	3188	17.10
24	B_u	1738	1738	18.97
25	B_u	1500	1500	5.05
26	B_u	1359	1359	4.49
27	B_u	1244	1244	24.84
28	B_u	1041	1041	1.22
29	B_u	544	544	6.31
30	B_u	113	113	2.56

Atom	x (Å)	y (Å)
C1	0.000	0.608
C2	0.000	-0.608
C3	0.000	2.035
C4	0.000	-2.035
C5	1.109	2.788
C6	-1.109	-2.788
H7	-0.975	2.516
H8	0.975	-2.516
H9	2.097	2.343
H10	1.049	3.869
H11	-2.097	-2.343
H12	-1.049	-3.869

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2159	1.4268	2.6427	2.4454	3.5719	2.1426	3.2724	2.7218	3.4257	3.6202	4.5982
C2	1.2159		2.6427	1.4268	3.5719	2.4454	3.2724	2.1426	3.6202	4.5982	2.7218	3.4257
C3	1.4268	2.6427		4.0695	1.3401	4.9481	1.0870	4.6539	2.1197	2.1130	4.8541	5.9963
C4	2.6427	1.4268	4.0695		4.9481	1.3401	4.6539	1.0870	4.8541	5.9963	2.1197	2.1130
C5	2.4454	3.5719	1.3401	4.9481		5.9998	2.1010	5.3052	1.0839	1.0832	6.0497	6.9975
C6	3.5719	2.4454	4.9481	1.3401	5.9998		5.3052	2.1010	6.0497	6.9975	1.0839	1.0832
H7	2.1426	3.2724	1.0870	4.6539	2.1010	5.3052		5.3964	3.0768	2.4344	4.9868	6.3854
H8	3.2724	2.1426	4.6539	1.0870	5.3052	2.1010	5.3964		4.9868	6.3854	3.0768	2.4344
H9	2.7218	3.6202	2.1197	4.8541	1.0839	6.0497	3.0768	4.9868		1.8515	6.2889	6.9632
H10	3.4257	4.5982	2.1130	5.9963	1.0832	6.9975	2.4344	6.3854	1.8515		6.9632	8.0174
H11	3.6202	2.7218	4.8541	2.1197	6.0497	1.0839	4.9868	3.0768	6.2889	6.9632		1.8515
H12	4.5982	3.4257	5.9963	2.1130	6.9975	1.0832	6.3854	2.4344	6.9632	8.0174	1.8515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.176
C1	C3	H7	116.275	C2	C1	C3	180.000
C2	C4	C6	124.176	C2	C4	H8	116.275
C3	C5	H9	121.606	C3	C5	H10	121.014
C4	C6	H11	121.606	C4	C6	H12	121.014
C5	C3	H7	119.549	C6	C4	H8	119.549
H9	C5	H10	117.380	H11	C6	H12	117.380

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

using model chemistry: M06-2X/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	-0.219
2	C	-0.219
3	C	0.000
4	C	0.000
5	C	-0.293
6	C	-0.293
7	H	0.190
8	H	0.190
9	H	0.167
10	H	0.155
11	H	0.167
12	H	0.155

	x	y	z
x	8.725	4.041	0.000
y	4.041	17.870	0.000
z	0.000	0.000	2.794

<r²>	249.147
(<r²>)^1/2	15.784

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

using model chemistry: M06-2X/6-31G

States and conformations

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