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	hartrees
Energy at 0K	-230.871794
Energy at 298.15K	-230.875752
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	3143	0.00
2	A_g	3172	3060	0.00
3	A_g	3150	3039	0.00
4	A_g	2328	2246	0.00
5	A_g	1656	1598	0.00
6	A_g	1490	1438	0.00
7	A_g	1364	1316	0.00
8	A_g	1131	1091	0.00
9	A_g	722	697	0.00
10	A_g	548	528	0.00
11	A_g	231	223	0.00
12	A_u	1025	989	35.54
13	A_u	966	932	110.16
14	A_u	690	666	13.57
15	A_u	181	175	5.95
16	A_u	51	49	0.18
17	B_g	1020	984	0.00
18	B_g	965	931	0.00
19	B_g	729	703	0.00
20	B_g	392	378	0.00
21	B_u	3258	3143	18.31
22	B_u	3172	3060	6.30
23	B_u	3150	3039	18.63
24	B_u	1679	1620	17.91
25	B_u	1507	1454	4.40
26	B_u	1363	1315	2.03
27	B_u	1228	1185	25.07
28	B_u	1044	1008	0.81
29	B_u	548	529	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)