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	hartrees
Energy at 0K	-232.129771
Energy at 298.15K	-232.133665
HF Energy	-232.129771
Nuclear repulsion energy	175.744270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3248	3123	0.00
2	A_g	3156	3035	0.00
3	A_g	3141	3020	0.00
4	A_g	2303	2214	0.00
5	A_g	1652	1588	0.00
6	A_g	1434	1379	0.00
7	A_g	1319	1268	0.00
8	A_g	1085	1043	0.00
9	A_g	726	698	0.00
10	A_g	543	522	0.00
11	A_g	229	220	0.00
12	A_u	1011	972	32.36
13	A_u	949	912	83.45
14	A_u	685	659	10.99
15	A_u	178	171	6.82
16	A_u	46	44	0.11
17	B_g	1006	968	0.00
18	B_g	949	913	0.00
19	B_g	712	685	0.00
20	B_g	381	367	0.00
21	B_u	3248	3123	10.84
22	B_u	3156	3035	6.71
23	B_u	3141	3021	16.38
24	B_u	1683	1618	32.82
25	B_u	1455	1399	6.35
26	B_u	1316	1266	3.14
27	B_u	1219	1172	15.92
28	B_u	1017	978	1.32
29	B_u	528	508	11.94
30	B_u	110	106	2.61

Atom	x (Å)	y (Å)
C1	0.000	0.605
C2	0.000	-0.605
C3	0.000	2.018
C4	0.000	-2.018
C5	1.100	2.776
C6	-1.100	-2.776
H7	-0.976	2.497
H8	0.976	-2.497
H9	2.090	2.338
H10	1.028	3.856
H11	-2.090	-2.338
H12	-1.028	-3.856

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2103	1.4130	2.6233	2.4340	3.5559	2.1283	3.2516	2.7149	3.4096	3.6098	4.5781
C2	1.2103		2.6233	1.4130	3.5559	2.4340	3.2516	2.1283	3.6098	4.5781	2.7149	3.4096
C3	1.4130	2.6233		4.0363	1.3359	4.9191	1.0868	4.6190	2.1140	2.1058	4.8317	5.9635
C4	2.6233	1.4130	4.0363		4.9191	1.3359	4.6190	1.0868	4.8317	5.9635	2.1140	2.1058
C5	2.4340	3.5559	1.3359	4.9191		5.9727	2.0944	5.2745	1.0825	1.0821	6.0277	6.9655
C6	3.5559	2.4340	4.9191	1.3359	5.9727		5.2745	2.0944	6.0277	6.9655	1.0825	1.0821
H7	2.1283	3.2516	1.0868	4.6190	2.0944	5.2745		5.3610	3.0695	2.4213	4.9616	6.3530
H8	3.2516	2.1283	4.6190	1.0868	5.2745	2.0944	5.3610		4.9616	6.3530	3.0695	2.4213
H9	2.7149	3.6098	2.1140	4.8317	1.0825	6.0277	3.0695	4.9616		1.8524	6.2720	6.9347
H10	3.4096	4.5781	2.1058	5.9635	1.0821	6.9655	2.4213	6.3530	1.8524		6.9347	7.9815
H11	3.6098	2.7149	4.8317	2.1140	6.0277	1.0825	4.9616	3.0695	6.2720	6.9347		1.8524
H12	4.5781	3.4096	5.9635	2.1058	6.9655	1.0821	6.3530	2.4213	6.9347	7.9815	1.8524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.587
C1	C3	H7	116.118	C2	C1	C3	180.000
C2	C4	C6	124.587	C2	C4	H8	116.118
C3	C5	H9	121.538	C3	C5	H10	120.766
C4	C6	H11	121.538	C4	C6	H12	120.766
C5	C3	H7	119.295	C6	C4	H8	119.295
H9	C5	H10	117.696	H11	C6	H12	117.696

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

using model chemistry: B3PW91/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	0.007
2	C	0.007
3	C	-0.136
4	C	-0.136
5	C	-0.236
6	C	-0.236
7	H	0.130
8	H	0.130
9	H	0.117
10	H	0.118
11	H	0.117
12	H	0.118

	x	y	z
x	10.107	4.525	0.000
y	4.525	20.932	0.000
z	0.000	0.000	5.393

<r²>	246.927
(<r²>)^1/2	15.714

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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