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	hartrees
Energy at 0K	-232.164660
Energy at 298.15K	-232.168540
HF Energy	-232.164660
Nuclear repulsion energy	174.684561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3258	3137	0.00
2	A_g	3166	3048	0.00
3	A_g	3150	3033	0.00
4	A_g	2295	2209	0.00
5	A_g	1649	1588	0.00
6	A_g	1440	1387	0.00
7	A_g	1323	1273	0.00
8	A_g	1088	1047	0.00
9	A_g	724	697	0.00
10	A_g	532	512	0.00
11	A_g	226	217	0.00
12	A_u	1005	967	39.96
13	A_u	940	905	94.06
14	A_u	683	658	14.28
15	A_u	186	179	7.63
16	A_u	53	51	0.15
17	B_g	1000	962	0.00
18	B_g	941	905	0.00
19	B_g	711	685	0.00
20	B_g	388	373	0.00
21	B_u	3258	3137	15.93
22	B_u	3166	3048	7.38
23	B_u	3151	3033	20.46
24	B_u	1679	1616	44.56
25	B_u	1462	1407	5.16
26	B_u	1320	1271	2.10
27	B_u	1220	1174	18.63
28	B_u	1018	980	1.03
29	B_u	530	510	12.16
30	B_u	110	106	2.94

Atom	x (Å)	y (Å)
C1	0.000	0.610
C2	0.000	-0.610
C3	0.000	2.030
C4	0.000	-2.030
C5	1.108	2.795
C6	-1.108	-2.795
H7	-0.978	2.511
H8	0.978	-2.511
H9	2.101	2.358
H10	1.033	3.877
H11	-2.101	-2.358
H12	-1.033	-3.877

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2196	1.4204	2.6400	2.4498	3.5804	2.1379	3.2703	2.7339	3.4272	3.6369	4.6047
C2	1.2196		2.6400	1.4204	3.5804	2.4498	3.2703	2.1379	3.6369	4.6047	2.7339	3.4272
C3	1.4204	2.6400		4.0604	1.3460	4.9506	1.0896	4.6452	2.1269	2.1166	4.8659	5.9974
C4	2.6400	1.4204	4.0604		4.9506	1.3460	4.6452	1.0896	4.8659	5.9974	2.1269	2.1166
C5	2.4498	3.5804	1.3460	4.9506		6.0128	2.1047	5.3075	1.0854	1.0851	6.0709	7.0075
C6	3.5804	2.4498	4.9506	1.3460	6.0128		5.3075	2.1047	6.0709	7.0075	1.0854	1.0851
H7	2.1379	3.2703	1.0896	4.6452	2.1047	5.3075		5.3892	3.0831	2.4314	4.9974	6.3887
H8	3.2703	2.1379	4.6452	1.0896	5.3075	2.1047	5.3892		4.9974	6.3887	3.0831	2.4314
H9	2.7339	3.6369	2.1269	4.8659	1.0854	6.0709	3.0831	4.9974		1.8570	6.3178	6.9795
H10	3.4272	4.6047	2.1166	5.9974	1.0851	7.0075	2.4314	6.3887	1.8570		6.9795	8.0256
H11	3.6369	2.7339	4.8659	2.1269	6.0709	1.0854	4.9974	3.0831	6.3178	6.9795		1.8570
H12	4.6047	3.4272	5.9974	2.1166	7.0075	1.0851	6.3887	2.4314	6.9795	8.0256	1.8570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.623
C1	C3	H7	116.180	C2	C1	C3	180.000
C2	C4	C6	124.623	C2	C4	H8	116.180
C3	C5	H9	121.669	C3	C5	H10	120.690
C4	C6	H11	121.669	C4	C6	H12	120.690
C5	C3	H7	119.198	C6	C4	H8	119.198
H9	C5	H10	117.641	H11	C6	H12	117.641

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.145
2	C	0.145
3	C	-0.205
4	C	-0.205
5	C	-0.384
6	C	-0.384
7	H	0.154
8	H	0.154
9	H	0.147
10	H	0.142
11	H	0.147
12	H	0.142

	x	y	z
x	10.433	4.787	0.000
y	4.787	21.934	0.000
z	0.000	0.000	6.202

<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: B3LYPultrafine/6-31+G**

States and conformations

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