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	hartrees
Energy at 0K	-230.554421
Energy at 298.15K	-230.558185
HF Energy	-230.554421
Nuclear repulsion energy	174.127442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3191	3162	0.00
2	A_g	3100	3072	0.00
3	A_g	3072	3044	0.00
4	A_g	2248	2228	0.00
5	A_g	1593	1579	0.00
6	A_g	1439	1426	0.00
7	A_g	1318	1306	0.00
8	A_g	1091	1081	0.00
9	A_g	706	700	0.00
10	A_g	519	514	0.00
11	A_g	213	212	0.00
12	A_u	981	972	48.49
13	A_u	909	900	104.99
14	A_u	663	657	15.65
15	A_u	175	174	5.87
16	A_u	55	55	0.25
17	B_g	974	965	0.00
18	B_g	909	900	0.00
19	B_g	690	684	0.00
20	B_g	367	363	0.00
21	B_u	3191	3162	15.59
22	B_u	3100	3072	4.26
23	B_u	3073	3045	17.74
24	B_u	1622	1607	18.57
25	B_u	1459	1446	4.77
26	B_u	1317	1305	1.24
27	B_u	1207	1196	19.59
28	B_u	1018	1009	2.69
29	B_u	530	526	6.82
30	B_u	104	103	2.65

Atom	x (Å)	y (Å)
C1	0.000	0.614
C2	0.000	-0.614
C3	0.000	2.032
C4	0.000	-2.032
C5	1.120	2.794
C6	-1.120	-2.794
H7	-0.984	2.520
H8	0.984	-2.520
H9	2.115	2.342
H10	1.059	3.885
H11	-2.115	-2.342
H12	-1.059	-3.885

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2289	1.4177	2.6466	2.4503	3.5875	2.1446	3.2853	2.7314	3.4379	3.6356	4.6225
C2	1.2289		2.6466	1.4177	3.5875	2.4503	3.2853	2.1446	3.6356	4.6225	2.7314	3.4379
C3	1.4177	2.6466		4.0643	1.3544	4.9542	1.0982	4.6573	2.1381	2.1343	4.8592	6.0113
C4	2.6466	1.4177	4.0643		4.9542	1.3544	4.6573	1.0982	4.8592	6.0113	2.1381	2.1343
C5	2.4503	3.5875	1.3544	4.9542		6.0198	2.1216	5.3155	1.0930	1.0930	6.0702	7.0254
C6	3.5875	2.4503	4.9542	1.3544	6.0198		5.3155	2.1216	6.0702	7.0254	1.0930	1.0930
H7	2.1446	3.2853	1.0982	4.6573	2.1216	5.3155		5.4106	3.1044	2.4570	4.9923	6.4056
H8	3.2853	2.1446	4.6573	1.0982	5.3155	2.1216	5.4106		4.9923	6.4056	3.1044	2.4570
H9	2.7314	3.6356	2.1381	4.8592	1.0930	6.0702	3.1044	4.9923		1.8698	6.3124	6.9899
H10	3.4379	4.6225	2.1343	6.0113	1.0930	7.0254	2.4570	6.4056	1.8698		6.9899	8.0537
H11	3.6356	2.7314	4.8592	2.1381	6.0702	1.0930	4.9923	3.1044	6.3124	6.9899		1.8698
H12	4.6225	3.4379	6.0113	2.1343	7.0254	1.0930	6.4056	2.4570	6.9899	8.0537	1.8698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.215
C1	C3	H7	116.376	C2	C1	C3	180.000
C2	C4	C6	124.215	C2	C4	H8	116.376
C3	C5	H9	121.391	C3	C5	H10	121.019
C4	C6	H11	121.391	C4	C6	H12	121.019
C5	C3	H7	119.409	C6	C4	H8	119.409
H9	C5	H10	117.590	H11	C6	H12	117.590

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

using model chemistry: PBEPBE/3-21G

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	-0.021
2	C	-0.021
3	C	-0.267
4	C	-0.267
5	C	-0.361
6	C	-0.361
7	H	0.230
8	H	0.230
9	H	0.212
10	H	0.207
11	H	0.212
12	H	0.207

	x	y	z
x	8.587	4.514	0.000
y	4.514	20.141	0.000
z	0.000	0.000	2.364

<r²>	250.351
(<r²>)^1/2	15.822

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

using model chemistry: PBEPBE/3-21G

States and conformations

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