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	hartrees
Energy at 0K	-232.094909
Energy at 298.15K	-232.098768
HF Energy	-232.094909
Nuclear repulsion energy	175.403422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3249	3128	0.00
2	A_g	3157	3040	0.00
3	A_g	3144	3026	0.00
4	A_g	2305	2219	0.00
5	A_g	1660	1598	0.00
6	A_g	1440	1387	0.00
7	A_g	1325	1275	0.00
8	A_g	1091	1051	0.00
9	A_g	727	700	0.00
10	A_g	542	522	0.00
11	A_g	228	219	0.00
12	A_u	1006	968	43.83
13	A_u	932	897	93.10
14	A_u	681	655	13.70
15	A_u	179	172	7.07
16	A_u	50	48	0.14
17	B_g	1001	964	0.00
18	B_g	932	898	0.00
19	B_g	704	678	0.00
20	B_g	374	360	0.00
21	B_u	3249	3128	20.73
22	B_u	3157	3040	15.64
23	B_u	3144	3027	22.22
24	B_u	1691	1628	28.87
25	B_u	1462	1408	5.98
26	B_u	1322	1273	3.40
27	B_u	1226	1180	18.10
28	B_u	1022	984	1.94
29	B_u	529	510	10.45
30	B_u	110	106	2.73

Atom	x (Å)	y (Å)
C1	0.000	0.606
C2	0.000	-0.606
C3	0.000	2.021
C4	0.000	-2.021
C5	1.102	2.781
C6	-1.102	-2.781
H7	-0.978	2.502
H8	0.978	-2.502
H9	2.096	2.344
H10	1.032	3.864
H11	-2.096	-2.344
H12	-1.032	-3.864

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2127	1.4148	2.6275	2.4383	3.5624	2.1326	3.2582	2.7225	3.4170	3.6192	4.5878
C2	1.2127		2.6275	1.4148	3.5624	2.4383	3.2582	2.1326	3.6192	4.5878	2.7225	3.4170
C3	1.4148	2.6275		4.0423	1.3390	4.9273	1.0893	4.6273	2.1203	2.1121	4.8424	5.9747
C4	2.6275	1.4148	4.0423		4.9273	1.3390	4.6273	1.0893	4.8424	5.9747	2.1203	2.1121
C5	2.4383	3.5624	1.3390	4.9273		5.9834	2.0987	5.2844	1.0850	1.0848	6.0414	6.9794
C6	3.5624	2.4383	4.9273	1.3390	5.9834		5.2844	2.0987	6.0414	6.9794	1.0850	1.0848
H7	2.1326	3.2582	1.0893	4.6273	2.0987	5.2844		5.3719	3.0772	2.4280	4.9734	6.3657
H8	3.2582	2.1326	4.6273	1.0893	5.2844	2.0987	5.3719		4.9734	6.3657	3.0772	2.4280
H9	2.7225	3.6192	2.1203	4.8424	1.0850	6.0414	3.0772	4.9734		1.8543	6.2889	6.9516
H10	3.4170	4.5878	2.1121	5.9747	1.0848	6.9794	2.4280	6.3657	1.8543		6.9516	7.9985
H11	3.6192	2.7225	4.8424	2.1203	6.0414	1.0850	4.9734	3.0772	6.2889	6.9516		1.8543
H12	4.5878	3.4170	5.9747	2.1121	6.9794	1.0848	6.3657	2.4280	6.9516	7.9985	1.8543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.584
C1	C3	H7	116.179	C2	C1	C3	180.000
C2	C4	C6	124.584	C2	C4	H8	116.179
C3	C5	H9	121.675	C3	C5	H10	120.886
C4	C6	H11	121.675	C4	C6	H12	120.886
C5	C3	H7	119.237	C6	C4	H8	119.237
H9	C5	H10	117.439	H11	C6	H12	117.439

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

using model chemistry: B3PW91/6-311G*

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	0.036
2	C	0.036
3	C	-0.310
4	C	-0.310
5	C	-0.405
6	C	-0.405
7	H	0.226
8	H	0.226
9	H	0.227
10	H	0.224
11	H	0.227
12	H	0.224

	x	y	z
x	9.515	4.588	0.000
y	4.588	20.308	0.000
z	0.000	0.000	4.196

<r²>	247.680
(<r²>)^1/2	15.738

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

using model chemistry: B3PW91/6-311G*

States and conformations

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