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	hartrees
Energy at 0K	-231.826064
Energy at 298.15K	-231.829797
HF Energy	-231.826064
Nuclear repulsion energy	174.025508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3200	3154	0.00
2	A_g	3110	3065	0.00
3	A_g	3076	3032	0.00
4	A_g	2237	2205	0.00
5	A_g	1609	1586	0.00
6	A_g	1408	1388	0.00
7	A_g	1292	1274	0.00
8	A_g	1060	1045	0.00
9	A_g	715	705	0.00
10	A_g	514	507	0.00
11	A_g	214	211	0.00
12	A_u	972	959	37.71
13	A_u	879	867	70.01
14	A_u	664	654	10.58
15	A_u	185	183	4.31
16	A_u	59	58	0.12
17	B_g	966	952	0.00
18	B_g	881	868	0.00
19	B_g	691	681	0.00
20	B_g	381	376	0.00
21	B_u	3200	3154	17.82
22	B_u	3110	3065	6.92
23	B_u	3077	3033	27.89
24	B_u	1644	1621	26.76
25	B_u	1434	1413	4.11
26	B_u	1290	1272	2.47
27	B_u	1214	1196	13.87
28	B_u	996	982	2.38
29	B_u	514	507	9.36
30	B_u	108	107	2.04

Atom	x (Å)	y (Å)
C1	0.000	0.616
C2	0.000	-0.616
C3	0.000	2.031
C4	0.000	-2.031
C5	1.114	2.803
C6	-1.114	-2.803
H7	-0.985	2.519
H8	0.985	-2.519
H9	2.116	2.364
H10	1.039	3.894
H11	-2.116	-2.364
H12	-1.039	-3.894

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2315	1.4154	2.6469	2.4541	3.5952	2.1432	3.2860	2.7442	3.4387	3.6541	4.6276
C2	1.2315		2.6469	1.4154	3.5952	2.4541	3.2860	2.1432	3.6541	4.6276	2.7442	3.4387
C3	1.4154	2.6469		4.0624	1.3548	4.9605	1.0992	4.6558	2.1415	2.1327	4.8776	6.0153
C4	2.6469	1.4154	4.0624		4.9605	1.3548	4.6558	1.0992	4.8776	6.0153	2.1415	2.1327
C5	2.4541	3.5952	1.3548	4.9605		6.0316	2.1177	5.3234	1.0938	1.0936	6.0925	7.0338
C6	3.5952	2.4541	4.9605	1.3548	6.0316		5.3234	2.1177	6.0925	7.0338	1.0938	1.0936
H7	2.1432	3.2860	1.0992	4.6558	2.1177	5.3234		5.4098	3.1044	2.4465	5.0121	6.4131
H8	3.2860	2.1432	4.6558	1.0992	5.3234	2.1177	5.4098		5.0121	6.4131	3.1044	2.4465
H9	2.7442	3.6541	2.1415	4.8776	1.0938	6.0925	3.1044	5.0121		1.8708	6.3443	7.0076
H10	3.4387	4.6276	2.1327	6.0153	1.0936	7.0338	2.4465	6.4131	1.8708		7.0076	8.0599
H11	3.6541	2.7442	4.8776	2.1415	6.0925	1.0938	5.0121	3.1044	6.3443	7.0076		1.8708
H12	4.6276	3.4387	6.0153	2.1327	7.0338	1.0936	6.4131	2.4465	7.0076	8.0599	1.8708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.711
C1	C3	H7	116.357	C2	C1	C3	180.000
C2	C4	C6	124.711	C2	C4	H8	116.357
C3	C5	H9	121.629	C3	C5	H10	120.794
C4	C6	H11	121.629	C4	C6	H12	120.794
C5	C3	H7	118.933	C6	C4	H8	118.933
H9	C5	H10	117.577	H11	C6	H12	117.577

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

using model chemistry: PBEPBE/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	0.058
2	C	0.058
3	C	-0.232
4	C	-0.232
5	C	-0.320
6	C	-0.320
7	H	0.169
8	H	0.169
9	H	0.165
10	H	0.160
11	H	0.165
12	H	0.160

	x	y	z
x	9.165	4.672	0.000
y	4.672	21.378	0.000
z	0.000	0.000	3.219

<r²>	250.856
(<r²>)^1/2	15.838

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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