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	hartrees
Energy at 0K	-232.132379
Energy at 298.15K
HF Energy	-232.132379
Nuclear repulsion energy	175.825736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3270	3126	0.00
2	A_g	3186	3046	0.00
3	A_g	3173	3033	0.00
4	A_g	2354	2250	0.00
5	A_g	1689	1615	0.00
6	A_g	1451	1387	0.00
7	A_g	1343	1284	0.00
8	A_g	1103	1055	0.00
9	A_g	732	700	0.00
10	A_g	546	522	0.00
11	A_g	234	223	0.00
12	A_u	1012	967	27.16
13	A_u	957	915	91.99
14	A_u	680	650	11.83
15	A_u	146	139	7.95
16	A_u	53i	51i	0.08
17	B_g	1009	965	0.00
18	B_g	957	914	0.00
19	B_g	714	682	0.00
20	B_g	370	353	0.00
21	B_u	3270	3126	11.79
22	B_u	3186	3046	17.33
23	B_u	3173	3033	4.71
24	B_u	1714	1638	33.42
25	B_u	1467	1403	7.13
26	B_u	1340	1281	4.21
27	B_u	1217	1164	18.73
28	B_u	1028	982	0.41
29	B_u	534	510	10.50
30	B_u	109	104	2.78

Atom	x (Å)	y (Å)
C1	0.019	0.601
C2	-0.019	-0.601
C3	-0.019	2.021
C4	0.019	-2.021
C5	1.068	2.793
C6	-1.068	-2.793
H7	-0.999	2.485
H8	0.999	-2.485
H9	2.063	2.369
H10	0.971	3.870
H11	-2.063	-2.369
H12	-0.971	-3.870

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2029	1.4204	2.6223	2.4303	3.5643	2.1415	3.2385	2.7024	3.4043	3.6269	4.5791
C2	1.2029		2.6223	1.4204	3.5643	2.4303	3.2385	2.1415	3.6269	4.5791	2.7024	3.4043
C3	1.4204	2.6223		4.0424	1.3330	4.9275	1.0844	4.6200	2.1105	2.0970	4.8425	5.9672
C4	2.6223	1.4204	4.0424		4.9275	1.3330	4.6200	1.0844	4.8425	5.9672	2.1105	2.0970
C5	2.4303	3.5643	1.3330	4.9275		5.9811	2.0892	5.2794	1.0820	1.0803	6.0374	6.9680
C6	3.5643	2.4303	4.9275	1.3330	5.9811		5.2794	2.0892	6.0374	6.9680	1.0820	1.0803
H7	2.1415	3.2385	1.0844	4.6200	2.0892	5.2794		5.3573	3.0638	2.4077	4.9696	6.3551
H8	3.2385	2.1415	4.6200	1.0844	5.2794	2.0892	5.3573		4.9696	6.3551	3.0638	2.4077
H9	2.7024	3.6269	2.1105	4.8425	1.0820	6.0374	3.0638	4.9696		1.8556	6.2824	6.9372
H10	3.4043	4.5791	2.0970	5.9672	1.0803	6.9680	2.4077	6.3551	1.8556		6.9372	7.9792
H11	3.6269	2.7024	4.8425	2.1105	6.0374	1.0820	4.9696	3.0638	6.2824	6.9372		1.8556
H12	4.5791	3.4043	5.9672	2.0970	6.9680	1.0803	6.3551	2.4077	6.9372	7.9792	1.8556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	176.686	C1	C3	C5	123.889
C1	C3	H7	116.874	C2	C1	C3	176.686
C2	C4	C6	123.889	C2	C4	H8	116.874
C3	C5	H9	121.487	C3	C5	H10	120.300
C4	C6	H11	121.487	C4	C6	H12	120.300
C5	C3	H7	119.237	C6	C4	H8	119.237
H9	C5	H10	118.214	H11	C6	H12	118.214

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.055
2	C	-0.055
3	C	-0.070
4	C	-0.070
5	C	-0.246
6	C	-0.246
7	H	0.135
8	H	0.135
9	H	0.119
10	H	0.117
11	H	0.119
12	H	0.117

	x	y	z
x	9.987	4.209	0.000
y	4.209	19.560	0.000
z	0.000	0.000	5.372

<r²>	246.978
(<r²>)^1/2	15.716

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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