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	hartrees
Energy at 0K	-230.871794
Energy at 298.15K	-230.875737
HF Energy	-230.871794
Nuclear repulsion energy	175.110472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3258	3134	0.00
2	A_g	3172	3051	0.00
3	A_g	3150	3030	0.00
4	A_g	2328	2239	0.00
5	A_g	1656	1593	0.00
6	A_g	1490	1434	0.00
7	A_g	1364	1312	0.00
8	A_g	1131	1088	0.00
9	A_g	722	695	0.00
10	A_g	548	527	0.00
11	A_g	231	222	0.00
12	A_u	1025	986	35.54
13	A_u	966	929	110.16
14	A_u	690	664	13.57
15	A_u	181	175	5.95
16	A_u	51	49	0.18
17	B_g	1020	981	0.00
18	B_g	965	929	0.00
19	B_g	729	701	0.00
20	B_g	392	377	0.00
21	B_u	3258	3134	18.31
22	B_u	3172	3051	6.30
23	B_u	3150	3030	18.63
24	B_u	1679	1615	17.91
25	B_u	1507	1449	4.40
26	B_u	1363	1311	2.03
27	B_u	1228	1181	25.07
28	B_u	1044	1005	0.81
29	B_u	548	528	7.60
30	B_u	109	105	2.58

Atom	x (Å)	y (Å)
C1	0.000	0.608
C2	0.000	-0.608
C3	0.000	2.026
C4	0.000	-2.026
C5	1.110	2.782
C6	-1.110	-2.782
H7	-0.976	2.507
H8	0.976	-2.507
H9	2.099	2.338
H10	1.050	3.864
H11	-2.099	-2.338
H12	-1.050	-3.864

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2152	1.4188	2.6340	2.4410	3.5664	2.1360	3.2644	2.7203	3.4219	3.6170	4.5936
C2	1.2152		2.6340	1.4188	3.5664	2.4410	3.2644	2.1360	3.6170	4.5936	2.7203	3.4219
C3	1.4188	2.6340		4.0528	1.3423	4.9346	1.0885	4.6378	2.1218	2.1169	4.8431	5.9837
C4	2.6340	1.4188	4.0528		4.9346	1.3423	4.6378	1.0885	4.8431	5.9837	2.1218	2.1169
C5	2.4410	3.5664	1.3423	4.9346		5.9899	2.1040	5.2909	1.0841	1.0841	6.0423	6.9883
C6	3.5664	2.4410	4.9346	1.3423	5.9899		5.2909	2.1040	6.0423	6.9883	1.0841	1.0841
H7	2.1360	3.2644	1.0885	4.6378	2.1040	5.2909		5.3816	3.0799	2.4391	4.9739	6.3721
H8	3.2644	2.1360	4.6378	1.0885	5.2909	2.1040	5.3816		4.9739	6.3721	3.0799	2.4391
H9	2.7203	3.6170	2.1218	4.8431	1.0841	6.0423	3.0799	4.9739		1.8515	6.2841	6.9562
H10	3.4219	4.5936	2.1169	5.9837	1.0841	6.9883	2.4391	6.3721	1.8515		6.9562	8.0091
H11	3.6170	2.7203	4.8431	2.1218	6.0423	1.0841	4.9739	3.0799	6.2841	6.9562		1.8515
H12	4.5936	3.4219	5.9837	2.1169	6.9883	1.0841	6.3721	2.4391	6.9562	8.0091	1.8515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.248
C1	C3	H7	116.222	C2	C1	C3	180.000
C2	C4	C6	124.248	C2	C4	H8	116.222
C3	C5	H9	121.602	C3	C5	H10	121.114
C4	C6	H11	121.602	C4	C6	H12	121.114
C5	C3	H7	119.530	C6	C4	H8	119.530
H9	C5	H10	117.283	H11	C6	H12	117.283

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

using model chemistry: B3LYP/3-21G*

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	-0.050
2	C	-0.050
3	C	-0.223
4	C	-0.223
5	C	-0.339
6	C	-0.339
7	H	0.218
8	H	0.218
9	H	0.200
10	H	0.195
11	H	0.200
12	H	0.195

	x	y	z
x	8.465	4.315	0.000
y	4.315	18.747	0.000
z	0.000	0.000	2.292

<r²>	248.261
(<r²>)^1/2	15.756

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

using model chemistry: B3LYP/3-21G*

States and conformations

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