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	hartrees
Energy at 0K	-230.870896
Energy at 298.15K	-230.874668
HF Energy	-230.870896
Nuclear repulsion energy	176.124708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3179	3144	0.00
2	A_g	3081	3047	0.00
3	A_g	3055	3022	0.00
4	A_g	2259	2235	0.00
5	A_g	1612	1594	0.00
6	A_g	1369	1354	0.00
7	A_g	1263	1250	0.00
8	A_g	1043	1032	0.00
9	A_g	723	715	0.00
10	A_g	534	528	0.00
11	A_g	218	216	0.00
12	A_u	968	958	31.70
13	A_u	900	890	88.32
14	A_u	662	654	13.47
15	A_u	174	172	6.74
16	A_u	53	52	0.14
17	B_g	962	952	0.00
18	B_g	900	890	0.00
19	B_g	693	686	0.00
20	B_g	374	370	0.00
21	B_u	3179	3144	2.72
22	B_u	3080	3047	0.38
23	B_u	3056	3022	11.08
24	B_u	1656	1638	31.54
25	B_u	1400	1385	8.37
26	B_u	1267	1253	5.00
27	B_u	1207	1194	9.90
28	B_u	985	974	3.75
29	B_u	513	507	10.85
30	B_u	106	105	2.56

Atom	x (Å)	y (Å)
C1	0.000	0.608
C2	0.000	-0.608
C3	0.000	2.005
C4	0.000	-2.005
C5	1.101	2.762
C6	-1.101	-2.762
H7	-0.982	2.492
H8	0.982	-2.492
H9	2.095	2.311
H10	1.033	3.850
H11	-2.095	-2.311
H12	-1.033	-3.850

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2165	1.3965	2.6130	2.4191	3.5457	2.1247	3.2523	2.6994	3.4025	3.5929	4.5765
C2	1.2165		2.6130	1.3965	3.5457	2.4191	3.2523	2.1247	3.5929	4.5765	2.6994	3.4025
C3	1.3965	2.6130		4.0095	1.3365	4.8924	1.0967	4.6030	2.1170	2.1148	4.7971	5.9453
C4	2.6130	1.3965	4.0095		4.8924	1.3365	4.6030	1.0967	4.7971	5.9453	2.1170	2.1148
C5	2.4191	3.5457	1.3365	4.8924		5.9471	2.1011	5.2556	1.0912	1.0903	5.9957	6.9481
C6	3.5457	2.4191	4.8924	1.3365	5.9471		5.2556	2.1011	5.9957	6.9481	1.0912	1.0903
H7	2.1247	3.2523	1.0967	4.6030	2.1011	5.2556		5.3577	3.0826	2.4301	4.9301	6.3426
H8	3.2523	2.1247	4.6030	1.0967	5.2556	2.1011	5.3577		4.9301	6.3426	3.0826	2.4301
H9	2.6994	3.5929	2.1170	4.7971	1.0912	5.9957	3.0826	4.9301		1.8702	6.2379	6.9094
H10	3.4025	4.5765	2.1148	5.9453	1.0903	6.9481	2.4301	6.3426	1.8702		6.9094	7.9726
H11	3.5929	2.6994	4.7971	2.1170	5.9957	1.0912	4.9301	3.0826	6.2379	6.9094		1.8702
H12	4.5765	3.4025	5.9453	2.1148	6.9481	1.0903	6.3426	2.4301	6.9094	7.9726	1.8702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.517
C1	C3	H7	116.386	C2	C1	C3	180.000
C2	C4	C6	124.517	C2	C4	H8	116.386
C3	C5	H9	121.052	C3	C5	H10	120.915
C4	C6	H11	121.052	C4	C6	H12	120.915
C5	C3	H7	119.097	C6	C4	H8	119.097
H9	C5	H10	118.033	H11	C6	H12	118.033

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

using model chemistry: LSDA/cc-pVTZ

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	0.025
2	C	0.025
3	C	-0.148
4	C	-0.148
5	C	-0.262
6	C	-0.262
7	H	0.138
8	H	0.138
9	H	0.125
10	H	0.123
11	H	0.125
12	H	0.123

	x	y	z
x	10.346	4.678	0.000
y	4.678	22.382	0.000
z	0.000	0.000	5.416

<r²>	245.318
(<r²>)^1/2	15.663

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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