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	hartrees
Energy at 0K	-37.338865
Energy at 298.15K	-37.342780
HF Energy	-37.338865
Nuclear repulsion energy	87.472536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3296	3296	0.00
2	A_g	3202	3202	0.00
3	A_g	3181	3181	0.00
4	A_g	2334	2334	0.00
5	A_g	1686	1686	0.00
6	A_g	1462	1462	0.00
7	A_g	1346	1346	0.00
8	A_g	1109	1109	0.00
9	A_g	728	728	0.00
10	A_g	521	521	0.00
11	A_g	200	200	0.00
12	A_u	1052	1052	13.79
13	A_u	1016	1016	216.84
14	A_u	720	720	21.41
15	A_u	176	176	10.35
16	A_u	25	25	0.02
17	B_g	1056	1056	0.00
18	B_g	1015	1015	0.00
19	B_g	817	817	0.00
20	B_g	449	449	0.00
21	B_u	3296	3296	62.23
22	B_u	3202	3202	60.73
23	B_u	3182	3182	38.00
24	B_u	1713	1713	42.37
25	B_u	1479	1479	8.24
26	B_u	1345	1345	2.88
27	B_u	1237	1237	29.30
28	B_u	1026	1026	2.54
29	B_u	535	535	7.13
30	B_u	101	101	3.79

Atom	x (Å)	y (Å)
C1	0.000	0.627
C2	0.000	-0.627
C3	0.000	2.082
C4	0.000	-2.082
C5	1.143	2.831
C6	-1.143	-2.831
H7	-0.976	2.574
H8	0.976	-2.574
H9	2.131	2.368
H10	1.092	3.922
H11	-2.131	-2.368
H12	-1.092	-3.922

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2543	1.4544	2.7087	2.4826	3.6421	2.1774	3.3463	2.7517	3.4708	3.6759	4.6781
C2	1.2543		2.7087	1.4544	3.6421	2.4826	3.3463	2.1774	3.6759	4.6781	2.7517	3.4708
C3	1.4544	2.7087		4.1631	1.3671	5.0437	1.0927	4.7564	2.1503	2.1397	4.9335	6.1017
C4	2.7087	1.4544	4.1631		5.0437	1.3671	4.7564	1.0927	4.9335	6.1017	2.1503	2.1397
C5	2.4826	3.6421	1.3671	5.0437		6.1060	2.1345	5.4072	1.0908	1.0921	6.1440	7.1129
C6	3.6421	2.4826	5.0437	1.3671	6.1060		5.4072	2.1345	6.1440	7.1129	1.0908	1.0921
H7	2.1774	3.3463	1.0927	4.7564	2.1345	5.4072		5.5049	3.1135	2.4680	5.0749	6.4965
H8	3.3463	2.1774	4.7564	1.0927	5.4072	2.1345	5.5049		5.0749	6.4965	3.1135	2.4680
H9	2.7517	3.6759	2.1503	4.9335	1.0908	6.1440	3.1135	5.0749		1.8694	6.3714	7.0673
H10	3.4708	4.6781	2.1397	6.1017	1.0921	7.1129	2.4680	6.4965	1.8694		7.0673	8.1417
H11	3.6759	2.7517	4.9335	2.1503	6.1440	1.0908	5.0749	3.1135	6.3714	7.0673		1.8694
H12	4.6781	3.4708	6.1017	2.1397	7.1129	1.0921	6.4965	2.4680	7.0673	8.1417	1.8694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.235
C1	C3	H7	116.773	C2	C1	C3	180.000
C2	C4	C6	123.235	C2	C4	H8	116.773
C3	C5	H9	121.653	C3	C5	H10	120.525
C4	C6	H11	121.653	C4	C6	H12	120.525
C5	C3	H7	119.992	C6	C4	H8	119.992
H9	C5	H10	117.821	H11	C6	H12	117.821

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

using model chemistry: wB97X-D/CEP-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	-1.098
2	C	-1.098
3	C	0.913
4	C	0.913
5	C	-0.530
6	C	-0.530
7	H	0.276
8	H	0.276
9	H	0.253
10	H	0.187
11	H	0.253
12	H	0.187

	x	y	z
x	9.533	5.143	0.000
y	5.143	19.312	0.000
z	0.000	0.000	3.561

<r²>	201.374
(<r²>)^1/2	14.191

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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