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	hartrees
Energy at 0K	-232.233595
Energy at 298.15K	-232.237518
HF Energy	-232.233595
Nuclear repulsion energy	175.645259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3129	0.00
2	A_g	3149	3044	0.00
3	A_g	3131	3027	0.00
4	A_g	2295	2219	0.00
5	A_g	1647	1592	0.00
6	A_g	1443	1395	0.00
7	A_g	1326	1282	0.00
8	A_g	1093	1057	0.00
9	A_g	725	700	0.00
10	A_g	544	525	0.00
11	A_g	231	223	0.00
12	A_u	1014	980	31.66
13	A_u	952	920	81.21
14	A_u	687	664	10.63
15	A_u	180	174	6.57
16	A_u	52	50	0.12
17	B_g	1009	975	0.00
18	B_g	952	921	0.00
19	B_g	713	689	0.00
20	B_g	383	370	0.00
21	B_u	3237	3129	13.75
22	B_u	3149	3044	7.44
23	B_u	3132	3027	18.98
24	B_u	1676	1620	34.07
25	B_u	1463	1414	5.73
26	B_u	1324	1280	2.57
27	B_u	1216	1176	17.20
28	B_u	1021	987	0.61
29	B_u	533	515	12.34
30	B_u	110	106	2.48

Atom	x (Å)	y (Å)
C1	0.000	0.605
C2	0.000	-0.605
C3	0.000	2.020
C4	0.000	-2.020
C5	1.099	2.781
C6	-1.099	-2.781
H7	-0.975	2.497
H8	0.975	-2.497
H9	2.089	2.347
H10	1.025	3.859
H11	-2.089	-2.347
H12	-1.025	-3.859

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2092	1.4153	2.6245	2.4381	3.5596	2.1289	3.2513	2.7201	3.4123	3.6160	4.5802
C2	1.2092		2.6245	1.4153	3.5596	2.4381	3.2513	2.1289	3.6160	4.5802	2.7201	3.4123
C3	1.4153	2.6245		4.0397	1.3366	4.9251	1.0855	4.6210	2.1142	2.1057	4.8408	5.9679
C4	2.6245	1.4153	4.0397		4.9251	1.3366	4.6210	1.0855	4.8408	5.9679	2.1142	2.1057
C5	2.4381	3.5596	1.3366	4.9251		5.9806	2.0929	5.2798	1.0812	1.0808	6.0381	6.9718
C6	3.5596	2.4381	4.9251	1.3366	5.9806		5.2798	2.0929	6.0381	6.9718	1.0812	1.0808
H7	2.1289	3.2513	1.0855	4.6210	2.0929	5.2798		5.3614	3.0674	2.4197	4.9706	6.3567
H8	3.2513	2.1289	4.6210	1.0855	5.2798	2.0929	5.3614		4.9706	6.3567	3.0674	2.4197
H9	2.7201	3.6160	2.1142	4.8408	1.0812	6.0381	3.0674	4.9706		1.8491	6.2839	6.9437
H10	3.4123	4.5802	2.1057	5.9679	1.0808	6.9718	2.4197	6.3567	1.8491		6.9437	7.9863
H11	3.6160	2.7201	4.8408	2.1142	6.0381	1.0812	4.9706	3.0674	6.2839	6.9437		1.8491
H12	4.5802	3.4123	5.9679	2.1057	6.9718	1.0808	6.3567	2.4197	6.9437	7.9863	1.8491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.724
C1	C3	H7	116.082	C2	C1	C3	180.000
C2	C4	C6	124.724	C2	C4	H8	116.082
C3	C5	H9	121.604	C3	C5	H10	120.811
C4	C6	H11	121.604	C4	C6	H12	120.811
C5	C3	H7	119.195	C6	C4	H8	119.195
H9	C5	H10	117.585	H11	C6	H12	117.585

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

using model chemistry: B3LYPultrafine/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	-0.010
2	C	-0.010
3	C	-0.105
4	C	-0.105
5	C	-0.248
6	C	-0.248
7	H	0.129
8	H	0.129
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117

	x	y	z
x	10.156	4.542	0.000
y	4.542	20.981	0.000
z	0.000	0.000	5.375

<r²>	247.704
(<r²>)^1/2	15.739

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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