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	hartrees
Energy at 0K	-231.847042
Energy at 298.15K	-231.850960
HF Energy	-231.847042
Nuclear repulsion energy	175.173241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3295	3140	0.00
2	A_g	3203	3053	0.00
3	A_g	3184	3035	0.00
4	A_g	2338	2228	0.00
5	A_g	1688	1609	0.00
6	A_g	1454	1386	0.00
7	A_g	1336	1273	0.00
8	A_g	1095	1044	0.00
9	A_g	734	700	0.00
10	A_g	543	518	0.00
11	A_g	227	216	0.00
12	A_u	1019	971	38.68
13	A_u	943	899	82.28
14	A_u	691	658	11.27
15	A_u	189	180	5.06
16	A_u	53	51	0.13
17	B_g	1014	966	0.00
18	B_g	944	900	0.00
19	B_g	720	686	0.00
20	B_g	390	372	0.00
21	B_u	3295	3140	14.40
22	B_u	3203	3053	8.06
23	B_u	3184	3035	21.02
24	B_u	1720	1639	23.16
25	B_u	1476	1407	4.82
26	B_u	1333	1271	5.09
27	B_u	1240	1182	18.34
28	B_u	1025	977	2.12
29	B_u	529	504	9.94
30	B_u	112	107	2.31

Atom	x (Å)	y (Å)
C1	0.000	0.608
C2	0.000	-0.608
C3	0.000	2.025
C4	0.000	-2.025
C5	1.107	2.781
C6	-1.107	-2.781
H7	-0.977	2.509
H8	0.977	-2.509
H9	2.098	2.339
H10	1.041	3.865
H11	-2.098	-2.339
H12	-1.041	-3.865

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2168	1.4168	2.6336	2.4387	3.5660	2.1367	3.2667	2.7198	3.4188	3.6179	4.5928
C2	1.2168		2.6336	1.4168	3.5660	2.4387	3.2667	2.1367	3.6179	4.5928	2.7198	3.4188
C3	1.4168	2.6336		4.0505	1.3406	4.9325	1.0899	4.6381	2.1217	2.1137	4.8423	5.9814
C4	2.6336	1.4168	4.0505		4.9325	1.3406	4.6381	1.0899	4.8423	5.9814	2.1217	2.1137
C5	2.4387	3.5660	1.3406	4.9325		5.9872	2.1014	5.2919	1.0858	1.0855	6.0408	6.9848
C6	3.5660	2.4387	4.9325	1.3406	5.9872		5.2919	2.1014	6.0408	6.9848	1.0858	1.0855
H7	2.1367	3.2667	1.0899	4.6381	2.1014	5.2919		5.3845	3.0798	2.4308	4.9757	6.3741
H8	3.2667	2.1367	4.6381	1.0899	5.2919	2.1014	5.3845		4.9757	6.3741	3.0798	2.4308
H9	2.7198	3.6179	2.1217	4.8423	1.0858	6.0408	3.0798	4.9757		1.8568	6.2843	6.9527
H10	3.4188	4.5928	2.1137	5.9814	1.0855	6.9848	2.4308	6.3741	1.8568		6.9527	8.0052
H11	3.6179	2.7198	4.8423	2.1217	6.0408	1.0858	4.9757	3.0798	6.2843	6.9527		1.8568
H12	4.5928	3.4188	5.9814	2.1137	6.9848	1.0855	6.3741	2.4308	6.9527	8.0052	1.8568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.339
C1	C3	H7	116.341	C2	C1	C3	180.000
C2	C4	C6	124.339	C2	C4	H8	116.341
C3	C5	H9	121.600	C3	C5	H10	120.839
C4	C6	H11	121.600	C4	C6	H12	120.839
C5	C3	H7	119.320	C6	C4	H8	119.320
H9	C5	H10	117.561	H11	C6	H12	117.561

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

using model chemistry: PBE1PBE/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	0.010
2	C	0.010
3	C	-0.217
4	C	-0.217
5	C	-0.357
6	C	-0.357
7	H	0.196
8	H	0.196
9	H	0.188
10	H	0.180
11	H	0.188
12	H	0.180

	x	y	z
x	8.992	4.404	0.000
y	4.404	19.542	0.000
z	0.000	0.000	3.190

<r²>	247.769
(<r²>)^1/2	15.741

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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