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	hartrees
Energy at 0K	-36.285569
Energy at 298.15K	-36.289714
HF Energy	-36.285569
Nuclear repulsion energy	88.334309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3448	3096	0.00
2	A_g	3384	3039	0.00
3	A_g	3351	3010	0.00
4	A_g	2530	2272	0.00
5	A_g	1819	1633	0.00
6	A_g	1548	1391	0.00
7	A_g	1419	1275	0.00
8	A_g	1161	1042	0.00
9	A_g	757	680	0.00
10	A_g	542	486	0.00
11	A_g	203	182	0.00
12	A_u	1124	1009	47.65
13	A_u	1090	979	118.33
14	A_u	762	684	15.87
15	A_u	201	181	9.65
16	A_u	44	39	0.22
17	B_g	1122	1008	0.00
18	B_g	1091	980	0.00
19	B_g	833	748	0.00
20	B_g	464	417	0.00
21	B_u	3448	3096	46.15
22	B_u	3384	3039	43.50
23	B_u	3352	3010	25.90
24	B_u	1841	1653	28.41
25	B_u	1564	1404	6.44
26	B_u	1416	1272	12.08
27	B_u	1277	1146	30.13
28	B_u	1072	963	0.06
29	B_u	558	501	12.33
30	B_u	110	99	3.83

Atom	x (Å)	y (Å)
C1	0.000	0.615
C2	0.000	-0.615
C3	0.000	2.070
C4	0.000	-2.070
C5	1.130	2.803
C6	-1.130	-2.803
H7	-0.966	2.555
H8	0.966	-2.555
H9	2.107	2.341
H10	1.083	3.883
H11	-2.107	-2.341
H12	-1.083	-3.883

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2291	1.4555	2.6846	2.4627	3.5992	2.1676	3.3135	2.7241	3.4434	3.6300	4.6264
C2	1.2291		2.6846	1.4555	3.5992	2.4627	3.3135	2.1676	3.6300	4.6264	2.7241	3.4434
C3	1.4555	2.6846		4.1401	1.3468	5.0020	1.0809	4.7248	2.1243	2.1120	4.8887	6.0510
C4	2.6846	1.4555	4.1401		5.0020	1.3468	4.7248	1.0809	4.8887	6.0510	2.1243	2.1120
C5	2.4627	3.5992	1.3468	5.0020		6.0439	2.1107	5.3601	1.0802	1.0817	6.0778	7.0427
C6	3.5992	2.4627	5.0020	1.3468	6.0439		5.3601	2.1107	6.0778	7.0427	1.0802	1.0817
H7	2.1676	3.3135	1.0809	4.7248	2.1107	5.3601		5.4630	3.0803	2.4418	5.0275	6.4393
H8	3.3135	2.1676	4.7248	1.0809	5.3601	2.1107	5.4630		5.0275	6.4393	3.0803	2.4418
H9	2.7241	3.6300	2.1243	4.8887	1.0802	6.0778	3.0803	5.0275		1.8510	6.2996	6.9944
H10	3.4434	4.6264	2.1120	6.0510	1.0817	7.0427	2.4418	6.4393	1.8510		6.9944	8.0629
H11	3.6300	2.7241	4.8887	2.1243	6.0778	1.0802	5.0275	3.0803	6.2996	6.9944		1.8510
H12	4.6264	3.4434	6.0510	2.1120	7.0427	1.0817	6.4393	2.4418	6.9944	8.0629	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	122.956
C1	C3	H7	116.655	C2	C1	C3	180.000
C2	C4	C6	122.956	C2	C4	H8	116.655
C3	C5	H9	121.767	C3	C5	H10	120.450
C4	C6	H11	121.767	C4	C6	H12	120.450
C5	C3	H7	120.389	C6	C4	H8	120.389
H9	C5	H10	117.783	H11	C6	H12	117.783

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

using model chemistry: HF/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	-0.801
2	C	-0.801
3	C	0.626
4	C	0.626
5	C	-0.531
6	C	-0.531
7	H	0.277
8	H	0.277
9	H	0.242
10	H	0.187
11	H	0.242
12	H	0.187

	x	y	z
x	9.619	4.817	0.000
y	4.817	17.659	0.000
z	0.000	0.000	4.012

<r²>	198.313
(<r²>)^1/2	14.082

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

using model chemistry: HF/CEP-31G*

States and conformations

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