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	hartrees
Energy at 0K	-231.925774
Energy at 298.15K	-231.929679
HF Energy	-231.925774
Nuclear repulsion energy	175.613905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3264	3135	0.00
2	A_g	3170	3044	0.00
3	A_g	3158	3033	0.00
4	A_g	2319	2227	0.00
5	A_g	1664	1598	0.00
6	A_g	1432	1375	0.00
7	A_g	1319	1266	0.00
8	A_g	1084	1041	0.00
9	A_g	729	700	0.00
10	A_g	545	523	0.00
11	A_g	227	218	0.00
12	A_u	1014	974	39.40
13	A_u	949	911	89.23
14	A_u	686	659	12.50
15	A_u	181	174	6.95
16	A_u	53	51	0.17
17	B_g	1009	969	0.00
18	B_g	949	911	0.00
19	B_g	710	682	0.00
20	B_g	376	361	0.00
21	B_u	3264	3135	12.72
22	B_u	3170	3044	8.91
23	B_u	3158	3033	16.51
24	B_u	1698	1631	28.64
25	B_u	1455	1397	6.74
26	B_u	1317	1264	4.36
27	B_u	1227	1178	17.45
28	B_u	1017	977	2.21
29	B_u	529	508	10.84
30	B_u	110	106	2.71

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	1.103	2.775
C6	-1.103	-2.775
H7	-0.977	2.500
H8	0.977	-2.500
H9	2.092	2.332
H10	1.035	3.857
H11	-2.092	-2.332
H12	-1.035	-3.857

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2116	1.4138	2.6254	2.4341	3.5567	2.1307	3.2553	2.7125	3.4121	3.6067	4.5813
C2	1.2116		2.6254	1.4138	3.5567	2.4341	3.2553	2.1307	3.6067	4.5813	2.7125	3.4121
C3	1.4138	2.6254		4.0392	1.3374	4.9204	1.0882	4.6235	2.1156	2.1090	4.8284	5.9672
C4	2.6254	1.4138	4.0392		4.9204	1.3374	4.6235	1.0882	4.8284	5.9672	2.1156	2.1090
C5	2.4341	3.5567	1.3374	4.9204		5.9734	2.0981	5.2766	1.0841	1.0837	6.0248	6.9688
C6	3.5567	2.4341	4.9204	1.3374	5.9734		5.2766	2.0981	6.0248	6.9688	1.0841	1.0837
H7	2.1307	3.2553	1.0882	4.6235	2.0981	5.2766		5.3671	3.0737	2.4270	4.9586	6.3569
H8	3.2553	2.1307	4.6235	1.0882	5.2766	2.0981	5.3671		4.9586	6.3569	3.0737	2.4270
H9	2.7125	3.6067	2.1156	4.8284	1.0841	6.0248	3.0737	4.9586		1.8558	6.2661	6.9343
H10	3.4121	4.5813	2.1090	5.9672	1.0837	6.9688	2.4270	6.3569	1.8558		6.9343	7.9871
H11	3.6067	2.7125	4.8284	2.1156	6.0248	1.0841	4.9586	3.0737	6.2661	6.9343		1.8558
H12	4.5813	3.4121	5.9672	2.1090	6.9688	1.0837	6.3569	2.4270	6.9343	7.9871	1.8558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.416
C1	C3	H7	116.171	C2	C1	C3	180.000
C2	C4	C6	124.416	C2	C4	H8	116.171
C3	C5	H9	121.430	C3	C5	H10	120.814
C4	C6	H11	121.430	C4	C6	H12	120.814
C5	C3	H7	119.413	C6	C4	H8	119.413
H9	C5	H10	117.757	H11	C6	H12	117.757

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

using model chemistry: HSEh1PBE/6-311G**

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	0.003
2	C	0.003
3	C	-0.210
4	C	-0.210
5	C	-0.189
6	C	-0.189
7	H	0.136
8	H	0.136
9	H	0.131
10	H	0.129
11	H	0.131
12	H	0.129

	x	y	z
x	9.607	4.579	0.000
y	4.579	20.243	0.000
z	0.000	0.000	4.327

<r²>	247.012
(<r²>)^1/2	15.717

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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