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	hartrees
Energy at 0K	-232.067782
Energy at 298.15K	-232.071664
HF Energy	-232.067782
Nuclear repulsion energy	175.820025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3271	3136	0.00
2	A_g	3179	3047	0.00
3	A_g	3167	3035	0.00
4	A_g	2329	2232	0.00
5	A_g	1679	1609	0.00
6	A_g	1446	1386	0.00
7	A_g	1330	1275	0.00
8	A_g	1094	1048	0.00
9	A_g	730	700	0.00
10	A_g	546	524	0.00
11	A_g	229	219	0.00
12	A_u	1014	972	42.21
13	A_u	942	903	90.43
14	A_u	685	657	13.27
15	A_u	181	173	6.94
16	A_u	49	47	0.14
17	B_g	1009	967	0.00
18	B_g	942	903	0.00
19	B_g	710	681	0.00
20	B_g	377	362	0.00
21	B_u	3271	3136	21.62
22	B_u	3178	3047	16.31
23	B_u	3167	3036	20.53
24	B_u	1710	1639	27.10
25	B_u	1467	1407	5.85
26	B_u	1328	1273	4.80
27	B_u	1230	1179	17.84
28	B_u	1024	982	1.66
29	B_u	528	506	10.41
30	B_u	110	105	2.66

Atom	x (Å)	y (Å)
C1	0.000	0.605
C2	0.000	-0.605
C3	0.000	2.019
C4	0.000	-2.019
C5	1.101	2.773
C6	-1.101	-2.773
H7	-0.974	2.499
H8	0.974	-2.499
H9	2.090	2.333
H10	1.035	3.853
H11	-2.090	-2.333
H12	-1.035	-3.853

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2092	1.4140	2.6232	2.4316	3.5522	2.1302	3.2528	2.7120	3.4088	3.6051	4.5757
C2	1.2092		2.6232	1.4140	3.5522	2.4316	3.2528	2.1302	3.6051	4.5757	2.7120	3.4088
C3	1.4140	2.6232		4.0372	1.3344	4.9161	1.0862	4.6214	2.1133	2.1057	4.8274	5.9616
C4	2.6232	1.4140	4.0372		4.9161	1.3344	4.6214	1.0862	4.8274	5.9616	2.1133	2.1057
C5	2.4316	3.5522	1.3344	4.9161		5.9665	2.0932	5.2731	1.0822	1.0820	6.0207	6.9609
C6	3.5522	2.4316	4.9161	1.3344	5.9665		5.2731	2.0932	6.0207	6.9609	1.0822	1.0820
H7	2.1302	3.2528	1.0862	4.6214	2.0932	5.2731		5.3642	3.0685	2.4224	4.9591	6.3518
H8	3.2528	2.1302	4.6214	1.0862	5.2731	2.0932	5.3642		4.9591	6.3518	3.0685	2.4224
H9	2.7120	3.6051	2.1133	4.8274	1.0822	6.0207	3.0685	4.9591		1.8500	6.2643	6.9299
H10	3.4088	4.5757	2.1057	5.9616	1.0820	6.9609	2.4224	6.3518	1.8500		6.9299	7.9782
H11	3.6051	2.7120	4.8274	2.1133	6.0207	1.0822	4.9591	3.0685	6.2643	6.9299		1.8500
H12	4.5757	3.4088	5.9616	2.1057	6.9609	1.0820	6.3518	2.4224	6.9299	7.9782	1.8500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.409
C1	C3	H7	116.245	C2	C1	C3	180.000
C2	C4	C6	124.409	C2	C4	H8	116.245
C3	C5	H9	121.621	C3	C5	H10	120.897
C4	C6	H11	121.621	C4	C6	H12	120.897
C5	C3	H7	119.345	C6	C4	H8	119.345
H9	C5	H10	117.481	H11	C6	H12	117.481

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

using model chemistry: B1B95/6-311G*

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	0.026
2	C	0.026
3	C	-0.297
4	C	-0.297
5	C	-0.403
6	C	-0.403
7	H	0.226
8	H	0.226
9	H	0.226
10	H	0.222
11	H	0.226
12	H	0.222

	x	y	z
x	9.446	4.438	0.000
y	4.438	19.802	0.000
z	0.000	0.000	4.166

<r²>	246.551
(<r²>)^1/2	15.702

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

using model chemistry: B1B95/6-311G*

States and conformations

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