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	hartrees
Energy at 0K	-229.349887
Energy at 298.15K	-229.353427
HF Energy	-229.349887
Nuclear repulsion energy	173.191652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3560	3560	0.00
2	A_g	3424	3424	0.00
3	A_g	3401	3401	0.00
4	A_g	2453	2453	0.00
5	A_g	1769	1769	0.00
6	A_g	1548	1548	0.00
7	A_g	1404	1404	0.00
8	A_g	1144	1144	0.00
9	A_g	745	745	0.00
10	A_g	546	546	0.00
11	A_g	227	227	0.00
12	A_u	1080	1080	20.27
13	A_u	965	965	33.47
14	A_u	712	712	5.97
15	A_u	188	188	2.07
16	A_u	56	56	0.18
17	B_g	1076	1076	0.00
18	B_g	968	968	0.00
19	B_g	722	722	0.00
20	B_g	370	370	0.00
21	B_u	3560	3560	0.47
22	B_u	3424	3424	1.09
23	B_u	3399	3399	119.01
24	B_u	1796	1796	3.64
25	B_u	1566	1566	10.25
26	B_u	1400	1400	11.46
27	B_u	1269	1269	31.78
28	B_u	1067	1067	0.21
29	B_u	541	541	3.17
30	B_u	114	114	1.26

Atom	x (Å)	y (Å)
C1	0.000	0.609
C2	0.000	-0.609
C3	0.000	2.054
C4	0.000	-2.054
C5	1.117	2.813
C6	-1.117	-2.813
H7	-0.991	2.540
H8	0.991	-2.540
H9	2.121	2.370
H10	1.058	3.910
H11	-2.121	-2.370
H12	-1.058	-3.910

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2188	1.4442	2.6629	2.4710	3.6005	2.1702	3.3019	2.7570	3.4658	3.6576	4.6413
C2	1.2188		2.6629	1.4442	3.6005	2.4710	3.3019	2.1702	3.6576	4.6413	2.7570	3.4658
C3	1.4442	2.6629		4.1071	1.3511	4.9935	1.1037	4.6995	2.1449	2.1366	4.9061	6.0564
C4	2.6629	1.4442	4.1071		4.9935	1.3511	4.6995	1.1037	4.9061	6.0564	2.1449	2.1366
C5	2.4710	3.6005	1.3511	4.9935		6.0542	2.1253	5.3553	1.0977	1.0978	6.1121	7.0663
C6	3.6005	2.4710	4.9935	1.3511	6.0542		5.3553	2.1253	6.1121	7.0663	1.0977	1.0978
H7	2.1702	3.3019	1.1037	4.6995	2.1253	5.3553		5.4533	3.1166	2.4642	5.0391	6.4504
H8	3.3019	2.1702	4.6995	1.1037	5.3553	2.1253	5.4533		5.0391	6.4504	3.1166	2.4642
H9	2.7570	3.6576	2.1449	4.9061	1.0977	6.1121	3.1166	5.0391		1.8709	6.3618	7.0390
H10	3.4658	4.6413	2.1366	6.0564	1.0978	7.0663	2.4642	6.4504	1.8709		7.0390	8.1008
H11	3.6576	2.7570	4.9061	2.1449	6.1121	1.0977	5.0391	3.1166	6.3618	7.0390		1.8709
H12	4.6413	3.4658	6.0564	2.1366	7.0663	1.0978	6.4504	2.4642	7.0390	8.1008	1.8709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.224
C1	C3	H7	116.175	C2	C1	C3	180.000
C2	C4	C6	124.224	C2	C4	H8	116.175
C3	C5	H9	121.961	C3	C5	H10	121.148
C4	C6	H11	121.961	C4	C6	H12	121.148
C5	C3	H7	119.601	C6	C4	H8	119.601
H9	C5	H10	116.890	H11	C6	H12	116.890

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

using model chemistry: TPSSh/STO-3G

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	-0.047
2	C	-0.047
3	C	-0.076
4	C	-0.076
5	C	-0.130
6	C	-0.130
7	H	0.089
8	H	0.089
9	H	0.083
10	H	0.080
11	H	0.083
12	H	0.080

	x	y	z
x	5.424	3.193	0.000
y	3.193	13.627	0.000
z	0.000	0.000	1.011

<r²>	252.194
(<r²>)^1/2	15.881

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

using model chemistry: TPSSh/STO-3G

States and conformations

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