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	hartrees
Energy at 0K	-232.108020
Energy at 298.15K	-232.111903
HF Energy	-232.108020
Nuclear repulsion energy	173.365863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3282	3155	0.00
2	A_g	3175	3052	0.00
3	A_g	3160	3037	0.00
4	A_g	2294	2205	0.00
5	A_g	1641	1577	0.00
6	A_g	1453	1397	0.00
7	A_g	1323	1271	0.00
8	A_g	1101	1058	0.00
9	A_g	720	693	0.00
10	A_g	527	506	0.00
11	A_g	222	213	0.00
12	A_u	1026	987	11.64
13	A_u	1001	962	200.55
14	A_u	696	669	14.97
15	A_u	183	176	9.90
16	A_u	49	47	0.08
17	B_g	1022	983	0.00
18	B_g	998	960	0.00
19	B_g	720	693	0.00
20	B_g	391	376	0.00
21	B_u	3282	3155	37.75
22	B_u	3175	3052	16.19
23	B_u	3160	3038	26.38
24	B_u	1674	1609	43.52
25	B_u	1476	1419	9.32
26	B_u	1322	1271	1.46
27	B_u	1223	1176	30.01
28	B_u	1028	988	4.32
29	B_u	533	512	7.09
30	B_u	106	102	3.64

Atom	x (Å)	y (Å)
C1	0.000	0.615
C2	0.000	-0.615
C3	0.000	2.045
C4	0.000	-2.045
C5	1.112	2.825
C6	-1.112	-2.825
H7	-0.981	2.525
H8	0.981	-2.525
H9	2.111	2.396
H10	1.033	3.909
H11	-2.111	-2.396
H12	-1.033	-3.909

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2309	1.4300	2.6609	2.4738	3.6159	2.1462	3.2895	2.7611	3.4522	3.6772	4.6413
C2	1.2309		2.6609	1.4300	3.6159	2.4738	3.2895	2.1462	3.6772	4.6413	2.7611	3.4522
C3	1.4300	2.6609		4.0909	1.3582	4.9960	1.0913	4.6740	2.1394	2.1312	4.9172	6.0438
C4	2.6609	1.4300	4.0909		4.9960	1.3582	4.6740	1.0913	4.9172	6.0438	2.1394	2.1312
C5	2.4738	3.6159	1.3582	4.9960		6.0723	2.1141	5.3513	1.0870	1.0870	6.1354	7.0680
C6	3.6159	2.4738	4.9960	1.3582	6.0723		5.3513	2.1141	6.1354	7.0680	1.0870	1.0870
H7	2.1462	3.2895	1.0913	4.6740	2.1141	5.3513		5.4165	3.0938	2.4441	5.0484	6.4341
H8	3.2895	2.1462	4.6740	1.0913	5.3513	2.1141	5.4165		5.0484	6.4341	3.0938	2.4441
H9	2.7611	3.6772	2.1394	4.9172	1.0870	6.1354	3.0938	5.0484		1.8578	6.3856	7.0455
H10	3.4522	4.6413	2.1312	6.0438	1.0870	7.0680	2.4441	6.4341	1.8578		7.0455	8.0873
H11	3.6772	2.7611	4.9172	2.1394	6.1354	1.0870	5.0484	3.0938	6.3856	7.0455		1.8578
H12	4.6413	3.4522	6.0438	2.1312	7.0680	1.0870	6.4341	2.4441	7.0455	8.0873	1.8578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	125.038
C1	C3	H7	116.040	C2	C1	C3	180.000
C2	C4	C6	125.038	C2	C4	H8	116.040
C3	C5	H9	121.691	C3	C5	H10	120.890
C4	C6	H11	121.691	C4	C6	H12	120.890
C5	C3	H7	118.922	C6	C4	H8	118.922
H9	C5	H10	117.420	H11	C6	H12	117.420

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

using model chemistry: B3LYP/LANL2DZ

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	-0.014
2	C	-0.014
3	C	-0.127
4	C	-0.127
5	C	-0.519
6	C	-0.519
7	H	0.220
8	H	0.220
9	H	0.227
10	H	0.212
11	H	0.227
12	H	0.212

	x	y	z
x	9.114	4.870	0.000
y	4.870	20.004	0.000
z	0.000	0.000	3.870

<r²>	253.762
(<r²>)^1/2	15.930

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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