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	hartrees
Energy at 0K	-232.012990
Energy at 298.15K	-232.016865
HF Energy	-231.700931
Nuclear repulsion energy	175.450443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3265	3133	0.00
2	A_g	3174	3045	0.00
3	A_g	3165	3037	0.00
4	A_g	2265	2173	0.00
5	A_g	1647	1580	0.00
6	A_g	1449	1390	0.00
7	A_g	1329	1275	0.00
8	A_g	1094	1049	0.00
9	A_g	722	693	0.00
10	A_g	532	510	0.00
11	A_g	226	217	0.00
12	A_u	1017	976	36.75
13	A_u	952	914	76.35
14	A_u	688	660	10.75
15	A_u	178	171	6.69
16	A_u	44	42	0.09
17	B_g	1013	972	0.00
18	B_g	953	914	0.00
19	B_g	706	677	0.00
20	B_g	371	356	0.00
21	B_u	3265	3133	12.32
22	B_u	3173	3045	12.28
23	B_u	3165	3037	12.50
24	B_u	1674	1606	33.41
25	B_u	1469	1409	5.92
26	B_u	1327	1273	3.38
27	B_u	1220	1170	17.61
28	B_u	1023	981	0.30
29	B_u	530	509	11.27
30	B_u	109	105	2.43

Atom	x (Å)	y (Å)
C1	0.000	0.607
C2	0.000	-0.607
C3	0.000	2.025
C4	0.000	-2.025
C5	1.106	2.779
C6	-1.106	-2.779
H7	-0.971	2.507
H8	0.971	-2.507
H9	2.090	2.334
H10	1.039	3.856
H11	-2.090	-2.334
H12	-1.039	-3.856

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2144	1.4179	2.6322	2.4369	3.5619	2.1330	3.2615	2.7114	3.4108	3.6084	4.5825
C2	1.2144		2.6322	1.4179	3.5619	2.4369	3.2615	2.1330	3.6084	4.5825	2.7114	3.4108
C3	1.4179	2.6322		4.0501	1.3384	4.9294	1.0834	4.6344	2.1129	2.1051	4.8345	5.9721
C4	2.6322	1.4179	4.0501		4.9294	1.3384	4.6344	1.0834	4.8345	5.9721	2.1129	2.1051
C5	2.4369	3.5619	1.3384	4.9294		5.9814	2.0943	5.2870	1.0799	1.0795	6.0297	6.9728
C6	3.5619	2.4369	4.9294	1.3384	5.9814		5.2870	2.0943	6.0297	6.9728	1.0799	1.0795
H7	2.1330	3.2615	1.0834	4.6344	2.0943	5.2870		5.3758	3.0656	2.4203	4.9686	6.3630
H8	3.2615	2.1330	4.6344	1.0834	5.2870	2.0943	5.3758		4.9686	6.3630	3.0656	2.4203
H9	2.7114	3.6084	2.1129	4.8345	1.0799	6.0297	3.0656	4.9686		1.8498	6.2666	6.9361
H10	3.4108	4.5825	2.1051	5.9721	1.0795	6.9728	2.4203	6.3630	1.8498		6.9361	7.9870
H11	3.6084	2.7114	4.8345	2.1129	6.0297	1.0799	4.9686	3.0656	6.2666	6.9361		1.8498
H12	4.5825	3.4108	5.9721	2.1051	6.9728	1.0795	6.3630	2.4203	6.9361	7.9870	1.8498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.271
C1	C3	H7	116.387	C2	C1	C3	180.000
C2	C4	C6	124.271	C2	C4	H8	116.387
C3	C5	H9	121.423	C3	C5	H10	120.695
C4	C6	H11	121.423	C4	C6	H12	120.695
C5	C3	H7	119.341	C6	C4	H8	119.341
H9	C5	H10	117.882	H11	C6	H12	117.882

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

using model chemistry: B2PLYP/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	-0.015
2	C	-0.015
3	C	-0.120
4	C	-0.120
5	C	-0.277
6	C	-0.277
7	H	0.148
8	H	0.148
9	H	0.132
10	H	0.131
11	H	0.132
12	H	0.131

	x	y	z
x	9.969	4.218	0.000
y	4.218	19.845	0.000
z	0.000	0.000	5.345

<r²>	248.030
(<r²>)^1/2	15.749

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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