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	hartrees
Energy at 0K	-230.554423
Energy at 298.15K	-230.558196
HF Energy	-230.554423
Nuclear repulsion energy	174.127173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3190	3161	0.00
2	A_g	3099	3071	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	515	0.00
11	A_g	214	212	0.00
12	A_u	982	973	48.98
13	A_u	909	901	104.41
14	A_u	664	658	15.75
15	A_u	177	176	5.82
16	A_u	57	57	0.28
17	B_g	975	966	0.00
18	B_g	909	901	0.00
19	B_g	691	685	0.00
20	B_g	367	364	0.00
21	B_u	3190	3161	15.59
22	B_u	3099	3071	4.28
23	B_u	3072	3044	17.68
24	B_u	1622	1607	18.59
25	B_u	1459	1446	4.78
26	B_u	1317	1305	1.21
27	B_u	1208	1197	19.58
28	B_u	1018	1009	2.70
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	3.2852	2.7314	3.4379	3.6356	4.6225
C2	1.2289		2.6466	1.4177	3.5875	2.4503	3.2852	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	2.1380	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	2.1380	2.1343
C5	2.4503	3.5875	1.3544	4.9542		6.0198	2.1216	5.3155	1.0930	1.0931	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	1.0931
H7	2.1446	3.2852	1.0982	4.6573	2.1216	5.3155		5.4105	3.1044	2.4571	4.9923	6.4056
H8	3.2852	2.1446	4.6573	1.0982	5.3155	2.1216	5.4105		4.9923	6.4056	3.1044	2.4571
H9	2.7314	3.6356	2.1380	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	1.0931	7.0254	2.4571	6.4056	1.8698		6.9899	8.0538
H11	3.6356	2.7314	4.8592	2.1380	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	1.0931	6.4056	2.4571	6.9899	8.0538	1.8698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.217
C1	C3	H7	116.373	C2	C1	C3	180.000
C2	C4	C6	124.217	C2	C4	H8	116.373
C3	C5	H9	121.388	C3	C5	H10	121.020
C4	C6	H11	121.388	C4	C6	H12	121.020
C5	C3	H7	119.411	C6	C4	H8	119.411
H9	C5	H10	117.591	H11	C6	H12	117.591

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

using model chemistry: PBEPBEultrafine/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	8.586	4.513	0.000
y	4.513	20.139	0.000
z	0.000	0.000	2.364

<r²>	250.352
(<r²>)^1/2	15.823

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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