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	hartrees
Energy at 0K	-232.233588
Energy at 298.15K	-232.237497
HF Energy	-232.233588
Nuclear repulsion energy	175.643371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	3129	0.00
2	A_g	3149	3044	0.00
3	A_g	3132	3028	0.00
4	A_g	2296	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	543	525	0.00
11	A_g	231	223	0.00
12	A_u	1013	979	30.77
13	A_u	952	920	82.29
14	A_u	687	664	10.52
15	A_u	178	172	6.58
16	A_u	46	44	0.09
17	B_g	1008	975	0.00
18	B_g	952	921	0.00
19	B_g	713	689	0.00
20	B_g	382	370	0.00
21	B_u	3238	3129	13.75
22	B_u	3149	3044	7.46
23	B_u	3132	3028	18.99
24	B_u	1676	1620	34.04
25	B_u	1463	1414	5.71
26	B_u	1324	1280	2.57
27	B_u	1216	1175	17.20
28	B_u	1021	987	0.61
29	B_u	533	515	12.33
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	1.098	2.781
C6	-1.098	-2.781
H7	-0.975	2.497
H8	0.975	-2.497
H9	2.089	2.348
H10	1.024	3.860
H11	-2.089	-2.348
H12	-1.024	-3.860

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2092	1.4153	2.6245	2.4382	3.5597	2.1288	3.2512	2.7204	3.4124	3.6164	4.5802
C2	1.2092		2.6245	1.4153	3.5597	2.4382	3.2512	2.1288	3.6164	4.5802	2.7204	3.4124
C3	1.4153	2.6245		4.0397	1.3366	4.9253	1.0855	4.6208	2.1143	2.1057	4.8412	5.9681
C4	2.6245	1.4153	4.0397		4.9253	1.3366	4.6208	1.0855	4.8412	5.9681	2.1143	2.1057
C5	2.4382	3.5597	1.3366	4.9253		5.9808	2.0929	5.2798	1.0812	1.0808	6.0385	6.9720
C6	3.5597	2.4382	4.9253	1.3366	5.9808		5.2798	2.0929	6.0385	6.9720	1.0812	1.0808
H7	2.1288	3.2512	1.0855	4.6208	2.0929	5.2798		5.3611	3.0674	2.4196	4.9709	6.3567
H8	3.2512	2.1288	4.6208	1.0855	5.2798	2.0929	5.3611		4.9709	6.3567	3.0674	2.4196
H9	2.7204	3.6164	2.1143	4.8412	1.0812	6.0385	3.0674	4.9709		1.8491	6.2845	6.9441
H10	3.4124	4.5802	2.1057	5.9681	1.0808	6.9720	2.4196	6.3567	1.8491		6.9441	7.9865
H11	3.6164	2.7204	4.8412	2.1143	6.0385	1.0812	4.9709	3.0674	6.2845	6.9441		1.8491
H12	4.5802	3.4124	5.9681	2.1057	6.9720	1.0808	6.3567	2.4196	6.9441	7.9865	1.8491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.734
C1	C3	H7	116.072	C2	C1	C3	180.000
C2	C4	C6	124.734	C2	C4	H8	116.072
C3	C5	H9	121.610	C3	C5	H10	120.809
C4	C6	H11	121.610	C4	C6	H12	120.809
C5	C3	H7	119.194	C6	C4	H8	119.194
H9	C5	H10	117.581	H11	C6	H12	117.581

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

using model chemistry: B3LYP/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	10.155	4.542	0.000
y	4.542	20.983	0.000
z	0.000	0.000	5.375

<r²>	247.717
(<r²>)^1/2	15.739

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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