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	hartrees
Energy at 0K	-231.841702
Energy at 298.15K	-231.845401
HF Energy	-231.841702
Nuclear repulsion energy	173.640893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3193	3174	0.00
2	A_g	3089	3071	0.00
3	A_g	3067	3049	0.00
4	A_g	2234	2221	0.00
5	A_g	1593	1584	0.00
6	A_g	1367	1359	0.00
7	A_g	1262	1255	0.00
8	A_g	1038	1032	0.00
9	A_g	711	706	0.00
10	A_g	500	497	0.00
11	A_g	204	203	0.00
12	A_u	964	959	34.33
13	A_u	884	879	53.94
14	A_u	658	654	9.21
15	A_u	179	178	4.94
16	A_u	57	57	0.11
17	B_g	958	952	0.00
18	B_g	886	880	0.00
19	B_g	680	676	0.00
20	B_g	374	372	0.00
21	B_u	3193	3174	11.00
22	B_u	3089	3071	3.87
23	B_u	3067	3049	20.94
24	B_u	1635	1625	30.68
25	B_u	1396	1387	4.51
26	B_u	1262	1255	3.45
27	B_u	1197	1190	11.30
28	B_u	983	978	2.73
29	B_u	509	506	10.00
30	B_u	105	105	2.14

Atom	x (Å)	y (Å)
C1	0.000	0.618
C2	0.000	-0.618
C3	0.000	2.035
C4	0.000	-2.035
C5	1.114	2.809
C6	-1.114	-2.809
H7	-0.992	2.522
H8	0.992	-2.522
H9	2.120	2.365
H10	1.034	3.906
H11	-2.120	-2.365
H12	-1.034	-3.906

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2353	1.4175	2.6528	2.4583	3.6033	2.1468	3.2922	2.7467	3.4467	3.6588	4.6399
C2	1.2353		2.6528	1.4175	3.6033	2.4583	3.2922	2.1468	3.6588	4.6399	2.7467	3.4467
C3	1.4175	2.6528		4.0703	1.3563	4.9707	1.1047	4.6634	2.1450	2.1372	4.8837	6.0300
C4	2.6528	1.4175	4.0703		4.9707	1.3563	4.6634	1.1047	4.8837	6.0300	2.1450	2.1372
C5	2.4583	3.6033	1.3563	4.9707		6.0439	2.1253	5.3321	1.0996	1.0993	6.1011	7.0499
C6	3.6033	2.4583	4.9707	1.3563	6.0439		5.3321	2.1253	6.1011	7.0499	1.0996	1.0993
H7	2.1468	3.2922	1.1047	4.6634	2.1253	5.3321		5.4192	3.1154	2.4536	5.0146	6.4272
H8	3.2922	2.1468	4.6634	1.1047	5.3321	2.1253	5.4192		5.0146	6.4272	3.1154	2.4536
H9	2.7467	3.6588	2.1450	4.8837	1.0996	6.1011	3.1154	5.0146		1.8848	6.3511	7.0186
H10	3.4467	4.6399	2.1372	6.0300	1.0993	7.0499	2.4536	6.4272	1.8848		7.0186	8.0803
H11	3.6588	2.7467	4.8837	2.1450	6.1011	1.0996	5.0146	3.1154	6.3511	7.0186		1.8848
H12	4.6399	3.4467	6.0300	2.1372	7.0499	1.0993	6.4272	2.4536	7.0186	8.0803	1.8848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.798
C1	C3	H7	116.120	C2	C1	C3	180.000
C2	C4	C6	124.798	C2	C4	H8	116.120
C3	C5	H9	121.357	C3	C5	H10	120.640
C4	C6	H11	121.357	C4	C6	H12	120.640
C5	C3	H7	119.082	C6	C4	H8	119.082
H9	C5	H10	118.003	H11	C6	H12	118.003

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.100
2	C	0.100
3	C	-0.218
4	C	-0.218
5	C	0.033
6	C	0.033
7	H	0.024
8	H	0.024
9	H	0.026
10	H	0.035
11	H	0.026
12	H	0.035

	x	y	z
x	9.772	4.792	0.000
y	4.792	22.202	0.000
z	0.000	0.000	3.818

<r²>	252.154
(<r²>)^1/2	15.879

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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