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	hartrees
Energy at 0K	-231.969658
Energy at 298.15K	-231.973266
HF Energy	-231.695562
Nuclear repulsion energy	175.368426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3273	3124	0.00
2	A_g	3180	3035	0.00
3	A_g	3172	3027	0.00
4	A_g	2273	2170	0.00
5	A_g	1650	1575	0.00
6	A_g	1455	1388	0.00
7	A_g	1336	1275	0.00
8	A_g	1098	1048	0.00
9	A_g	723	690	0.00
10	A_g	528	504	0.00
11	A_g	221	211	0.00
12	A_u	1003	958	48.65
13	A_u	922	880	79.97
14	A_u	663	632	12.07
15	A_u	165	158	7.46
16	A_u	38	36	0.07
17	B_g	1000	954	0.00
18	B_g	923	881	0.00
19	B_g	648	619	0.00
20	B_g	234	224	0.00
21	B_u	3273	3124	13.98
22	B_u	3180	3035	10.81
23	B_u	3172	3027	14.89
24	B_u	1676	1600	37.27
25	B_u	1475	1407	5.22
26	B_u	1334	1273	2.78
27	B_u	1223	1167	19.91
28	B_u	1026	979	0.42
29	B_u	535	510	10.05
30	B_u	108	104	2.70

Atom	x (Å)	y (Å)
C1	0.000	0.607
C2	0.000	-0.607
C3	0.000	2.026
C4	0.000	-2.026
C5	1.107	2.779
C6	-1.107	-2.779
H7	-0.972	2.508
H8	0.972	-2.508
H9	2.093	2.335
H10	1.042	3.857
H11	-2.093	-2.335
H12	-1.042	-3.857

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2147	1.4183	2.6331	2.4372	3.5624	2.1345	3.2633	2.7139	3.4128	3.6107	4.5846
C2	1.2147		2.6331	1.4183	3.5624	2.4372	3.2633	2.1345	3.6107	4.5846	2.7139	3.4128
C3	1.4183	2.6331		4.0514	1.3390	4.9302	1.0849	4.6365	2.1159	2.1072	4.8368	5.9745
C4	2.6331	1.4183	4.0514		4.9302	1.3390	4.6365	1.0849	4.8368	5.9745	2.1159	2.1072
C5	2.4372	3.5624	1.3390	4.9302		5.9821	2.0967	5.2881	1.0812	1.0807	6.0323	6.9751
C6	3.5624	2.4372	4.9302	1.3390	5.9821		5.2881	2.0967	6.0323	6.9751	1.0812	1.0807
H7	2.1345	3.2633	1.0849	4.6365	2.0967	5.2881		5.3791	3.0699	2.4241	4.9707	6.3655
H8	3.2633	2.1345	4.6365	1.0849	5.2881	2.0967	5.3791		4.9707	6.3655	3.0699	2.4241
H9	2.7139	3.6107	2.1159	4.8368	1.0812	6.0323	3.0699	4.9707		1.8503	6.2713	6.9404
H10	3.4128	4.5846	2.1072	5.9745	1.0807	6.9751	2.4241	6.3655	1.8503		6.9404	7.9910
H11	3.6107	2.7139	4.8368	2.1159	6.0323	1.0812	4.9707	3.0699	6.2713	6.9404		1.8503
H12	4.5846	3.4128	5.9745	2.1072	6.9751	1.0807	6.3655	2.4241	6.9404	7.9910	1.8503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.210
C1	C3	H7	116.388	C2	C1	C3	180.000
C2	C4	C6	124.210	C2	C4	H8	116.388
C3	C5	H9	121.553	C3	C5	H10	120.742
C4	C6	H11	121.553	C4	C6	H12	120.742
C5	C3	H7	119.402	C6	C4	H8	119.402
H9	C5	H10	117.706	H11	C6	H12	117.706

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

using model chemistry: B2PLYP/TZVP

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	0.073
2	C	0.073
3	C	-0.220
4	C	-0.220
5	C	-0.233
6	C	-0.233
7	H	0.137
8	H	0.137
9	H	0.127
10	H	0.115
11	H	0.127
12	H	0.115

	x	y	z
x	9.916	4.315	0.000
y	4.315	19.668	0.000
z	0.000	0.000	5.539

<r²>	248.319
(<r²>)^1/2	15.758

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

using model chemistry: B2PLYP/TZVP

States and conformations

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