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	hartrees
Energy at 0K	-231.738614
Energy at 298.15K	-231.742404
HF Energy	-231.554723
Nuclear repulsion energy	173.919348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3287	3287	0.00
2	A_g	3194	3194	0.00
3	A_g	3179	3179	0.00
4	A_g	2284	2284	0.00
5	A_g	1665	1665	0.00
6	A_g	1491	1491	0.00
7	A_g	1368	1368	0.00
8	A_g	1129	1129	0.00
9	A_g	726	726	0.00
10	A_g	535	535	0.00
11	A_g	232	232	0.00
12	A_u	1032	1032	40.10
13	A_u	962	962	100.04
14	A_u	699	699	9.34
15	A_u	176	176	5.33
16	A_u	44	44	0.06
17	B_g	1028	1028	0.00
18	B_g	962	962	0.00
19	B_g	694	694	0.00
20	B_g	289	289	0.00
21	B_u	3287	3287	31.97
22	B_u	3194	3194	15.43
23	B_u	3179	3179	25.58
24	B_u	1690	1690	26.36
25	B_u	1509	1509	3.84
26	B_u	1368	1368	2.07
27	B_u	1240	1240	25.26
28	B_u	1043	1043	0.33
29	B_u	543	543	6.77
30	B_u	110	110	2.22

Atom	x (Å)	y (Å)
C1	0.000	0.614
C2	0.000	-0.614
C3	0.000	2.042
C4	0.000	-2.042
C5	1.111	2.810
C6	-1.111	-2.810
H7	-0.976	2.525
H8	0.976	-2.525
H9	2.106	2.379
H10	1.041	3.893
H11	-2.106	-2.379
H12	-1.041	-3.893

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2282	1.4282	2.6564	2.4613	3.6002	2.1457	3.2874	2.7477	3.4397	3.6595	4.6253
C2	1.2282		2.6564	1.4282	3.6002	2.4613	3.2874	2.1457	3.6595	4.6253	2.7477	3.4397
C3	1.4282	2.6564		4.0847	1.3506	4.9783	1.0886	4.6705	2.1329	2.1229	4.8970	6.0254
C4	2.6564	1.4282	4.0847		4.9783	1.3506	4.6705	1.0886	4.8970	6.0254	2.1329	2.1229
C5	2.4613	3.6002	1.3506	4.9783		6.0441	2.1059	5.3373	1.0851	1.0843	6.1054	7.0399
C6	3.6002	2.4613	4.9783	1.3506	6.0441		5.3373	2.1059	6.1054	7.0399	1.0851	1.0843
H7	2.1457	3.2874	1.0886	4.6705	2.1059	5.3373		5.4142	3.0854	2.4364	5.0323	6.4180
H8	3.2874	2.1457	4.6705	1.0886	5.3373	2.1059	5.4142		5.0323	6.4180	3.0854	2.4364
H9	2.7477	3.6595	2.1329	4.8970	1.0851	6.1054	3.0854	5.0323		1.8513	6.3542	7.0164
H10	3.4397	4.6253	2.1229	6.0254	1.0843	7.0399	2.4364	6.4180	1.8513		7.0164	8.0586
H11	3.6595	2.7477	4.8970	2.1329	6.1054	1.0851	5.0323	3.0854	6.3542	7.0164		1.8513
H12	4.6253	3.4397	6.0254	2.1229	7.0399	1.0843	6.4180	2.4364	7.0164	8.0586	1.8513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.662
C1	C3	H7	116.330	C2	C1	C3	180.000
C2	C4	C6	124.662	C2	C4	H8	116.330
C3	C5	H9	121.881	C3	C5	H10	120.958
C4	C6	H11	121.881	C4	C6	H12	120.958
C5	C3	H7	119.008	C6	C4	H8	119.008
H9	C5	H10	117.161	H11	C6	H12	117.161

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

using model chemistry: B2PLYP/6-31G

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	-0.196
2	C	-0.196
3	C	0.008
4	C	0.008
5	C	-0.263
6	C	-0.263
7	H	0.166
8	H	0.166
9	H	0.147
10	H	0.137
11	H	0.147
12	H	0.137

	x	y	z
x	8.723	4.043	0.000
y	4.043	18.179	0.000
z	0.000	0.000	2.775

<r²>	252.333
(<r²>)^1/2	15.885

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

using model chemistry: B2PLYP/6-31G

States and conformations

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