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	hartrees
Energy at 0K	-231.844242
Energy at 298.15K	-231.847953
HF Energy	-231.844242
Nuclear repulsion energy	174.503749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3193	3160	0.00
2	A_g	3098	3066	0.00
3	A_g	3068	3036	0.00
4	A_g	2238	2215	0.00
5	A_g	1591	1574	0.00
6	A_g	1389	1375	0.00
7	A_g	1277	1264	0.00
8	A_g	1047	1036	0.00
9	A_g	708	701	0.00
10	A_g	507	501	0.00
11	A_g	209	207	0.00
12	A_u	977	967	29.94
13	A_u	889	880	56.71
14	A_u	665	659	7.69
15	A_u	178	176	4.54
16	A_u	58	57	0.11
17	B_g	971	961	0.00
18	B_g	891	882	0.00
19	B_g	686	679	0.00
20	B_g	366	362	0.00
21	B_u	3193	3160	11.55
22	B_u	3098	3066	3.42
23	B_u	3068	3036	22.84
24	B_u	1629	1612	26.40
25	B_u	1415	1400	4.72
26	B_u	1275	1262	3.03
27	B_u	1199	1187	12.49
28	B_u	989	978	1.91
29	B_u	510	504	10.76
30	B_u	106	105	1.93

Atom	x (Å)	y (Å)
C1	0.000	0.613
C2	0.000	-0.613
C3	0.000	2.024
C4	0.000	-2.024
C5	1.108	2.798
C6	-1.108	-2.798
H7	-0.985	2.508
H8	0.985	-2.508
H9	2.109	2.362
H10	1.031	3.887
H11	-2.109	-2.362
H12	-1.031	-3.887

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2262	1.4113	2.6375	2.4495	3.5863	2.1358	3.2729	2.7393	3.4322	3.6462	4.6165
C2	1.2262		2.6375	1.4113	3.5863	2.4495	3.2729	2.1358	3.6462	4.6165	2.7393	3.4322
C3	1.4113	2.6375		4.0488	1.3510	4.9478	1.0977	4.6382	2.1355	2.1286	4.8665	6.0005
C4	2.6375	1.4113	4.0488		4.9478	1.3510	4.6382	1.0977	4.8665	6.0005	2.1355	2.1286
C5	2.4495	3.5863	1.3510	4.9478		6.0183	2.1131	5.3072	1.0920	1.0918	6.0798	7.0184
C6	3.5863	2.4495	4.9478	1.3510	6.0183		5.3072	2.1131	6.0798	7.0184	1.0920	1.0918
H7	2.1358	3.2729	1.0977	4.6382	2.1131	5.3072		5.3892	3.0976	2.4425	4.9973	6.3950
H8	3.2729	2.1358	4.6382	1.0977	5.3072	2.1131	5.3892		4.9973	6.3950	3.0976	2.4425
H9	2.7393	3.6462	2.1355	4.8665	1.0920	6.0798	3.0976	4.9973		1.8680	6.3320	6.9927
H10	3.4322	4.6165	2.1286	6.0005	1.0918	7.0184	2.4425	6.3950	1.8680		6.9927	8.0424
H11	3.6462	2.7393	4.8665	2.1355	6.0798	1.0920	4.9973	3.0976	6.3320	6.9927		1.8680
H12	4.6165	3.4322	6.0005	2.1286	7.0184	1.0918	6.3950	2.4425	6.9927	8.0424	1.8680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.927
C1	C3	H7	116.138	C2	C1	C3	180.000
C2	C4	C6	124.927	C2	C4	H8	116.138
C3	C5	H9	121.521	C3	C5	H10	120.877
C4	C6	H11	121.521	C4	C6	H12	120.877
C5	C3	H7	118.935	C6	C4	H8	118.935
H9	C5	H10	117.602	H11	C6	H12	117.602

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.087
2	C	0.087
3	C	-0.160
4	C	-0.160
5	C	-0.310
6	C	-0.310
7	H	0.123
8	H	0.123
9	H	0.128
10	H	0.131
11	H	0.128
12	H	0.131

	x	y	z
x	9.484	4.568	0.000
y	4.568	21.605	0.000
z	0.000	0.000	4.147

<r²>	249.724
(<r²>)^1/2	15.803

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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