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	hartrees
Energy at 0K	-231.995696
Energy at 298.15K	-231.987880
HF Energy	-232.162599
Nuclear repulsion energy	175.314598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3251	3137	0.00
2	A_g	3162	3051	0.00
3	A_g	3139	3029	0.00
4	A_g	2314	2233	0.00
5	A_g	1650	1593	0.00
6	A_g	1441	1390	0.00
7	A_g	1324	1278	0.00
8	A_g	1086	1048	0.00
9	A_g	722	697	0.00
10	A_g	531	513	0.00
11	A_g	222	215	0.00
12	A_u	1019	984	27.07
13	A_u	944	911	58.97
14	A_u	692	668	6.92
15	A_u	183	177	4.66
16	A_u	52	51	0.08
17	B_g	1014	979	0.00
18	B_g	945	912	0.00
19	B_g	718	693	0.00
20	B_g	383	370	0.00
21	B_u	3251	3137	14.17
22	B_u	3161	3051	5.78
23	B_u	3139	3029	23.72
24	B_u	1682	1623	24.35
25	B_u	1461	1410	4.85
26	B_u	1321	1274	4.16
27	B_u	1217	1174	17.90
28	B_u	1018	982	0.68
29	B_u	527	509	12.01
30	B_u	110	106	1.93

Atom	x (Å)	y (Å)
C1	0.000	0.606
C2	0.000	-0.606
C3	0.000	2.020
C4	0.000	-2.020
C5	1.100	2.785
C6	-1.100	-2.785
H7	-0.978	2.498
H8	0.978	-2.498
H9	2.094	2.352
H10	1.027	3.866
H11	-2.094	-2.352
H12	-1.027	-3.866

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2119	1.4140	2.6259	2.4404	3.5644	2.1298	3.2543	2.7260	3.4182	3.6238	4.5885
C2	1.2119		2.6259	1.4140	3.5644	2.4404	3.2543	2.1298	3.6238	4.5885	2.7260	3.4182
C3	1.4140	2.6259		4.0399	1.3394	4.9287	1.0888	4.6224	2.1198	2.1127	4.8472	5.9750
C4	2.6259	1.4140	4.0399		4.9287	1.3394	4.6224	1.0888	4.8472	5.9750	2.1198	2.1127
C5	2.4404	3.5644	1.3394	4.9287		5.9877	2.0978	5.2837	1.0840	1.0839	6.0481	6.9825
C6	3.5644	2.4404	4.9287	1.3394	5.9877		5.2837	2.0978	6.0481	6.9825	1.0840	1.0839
H7	2.1298	3.2543	1.0888	4.6224	2.0978	5.2837		5.3651	3.0755	2.4281	4.9761	6.3640
H8	3.2543	2.1298	4.6224	1.0888	5.2837	2.0978	5.3651		4.9761	6.3640	3.0755	2.4281
H9	2.7260	3.6238	2.1198	4.8472	1.0840	6.0481	3.0755	4.9761		1.8520	6.2974	6.9572
H10	3.4182	4.5885	2.1127	5.9750	1.0839	6.9825	2.4281	6.3640	1.8520		6.9572	8.0005
H11	3.6238	2.7260	4.8472	2.1198	6.0481	1.0840	4.9761	3.0755	6.2974	6.9572		1.8520
H12	4.5885	3.4182	5.9750	2.1127	6.9825	1.0839	6.3640	2.4281	6.9572	8.0005	1.8520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	173.877	C1	C3	C5	124.407
C1	C3	H7	115.675	C2	C1	C3	173.877
C2	C4	C6	124.407	C2	C4	H8	115.675
C3	C5	H9	121.807	C3	C5	H10	121.017
C4	C6	H11	121.807	C4	C6	H12	121.017
C5	C3	H7	119.918	C6	C4	H8	119.918
H9	C5	H10	117.176	H11	C6	H12	117.176

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

using model chemistry: G4

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	0.068
2	C	0.068
3	C	-0.131
4	C	-0.131
5	C	-0.293
6	C	-0.293
7	H	0.116
8	H	0.116
9	H	0.119
10	H	0.122
11	H	0.119
12	H	0.122

<r²>	247.661
(<r²>)^1/2	15.737

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

using model chemistry: G4

States and conformations

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