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	hartrees
Energy at 0K	-230.642637
Energy at 298.15K	-230.646878
HF Energy	-230.642637
Nuclear repulsion energy	176.154190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3401	3076	0.00
2	A_g	3335	3016	0.00
3	A_g	3311	2995	0.00
4	A_g	2510	2270	0.00
5	A_g	1816	1642	0.00
6	A_g	1561	1412	0.00
7	A_g	1433	1296	0.00
8	A_g	1182	1069	0.00
9	A_g	768	695	0.00
10	A_g	600	543	0.00
11	A_g	259	234	0.00
12	A_u	1112	1006	29.72
13	A_u	1076	973	114.45
14	A_u	746	675	12.57
15	A_u	195	176	8.56
16	A_u	38	34	0.15
17	B_g	1110	1004	0.00
18	B_g	1075	972	0.00
19	B_g	786	711	0.00
20	B_g	426	385	0.00
21	B_u	3401	3076	34.63
22	B_u	3334	3015	29.71
23	B_u	3312	2995	17.09
24	B_u	1837	1662	20.73
25	B_u	1575	1425	6.71
26	B_u	1430	1293	9.26
27	B_u	1275	1153	27.90
28	B_u	1084	981	0.12
29	B_u	568	514	11.56
30	B_u	121	109	3.19

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	0.000	-0.594
C3	0.000	2.030
C4	0.000	-2.030
C5	1.097	2.768
C6	-1.097	-2.768
H7	-0.967	2.503
H8	0.967	-2.503
H9	2.077	2.328
H10	1.039	3.842
H11	-2.077	-2.328
H12	-1.039	-3.842

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.1888	1.4360	2.6248	2.4349	3.5370	2.1396	3.2447	2.7054	3.4095	3.5852	4.5562
C2	1.1888		2.6248	1.4360	3.5370	2.4349	3.2447	2.1396	3.5852	4.5562	2.7054	3.4095
C3	1.4360	2.6248		4.0608	1.3218	4.9225	1.0764	4.6353	2.0983	2.0882	4.8279	5.9633
C4	2.6248	1.4360	4.0608		4.9225	1.3218	4.6353	1.0764	4.8279	5.9633	2.0983	2.0882
C5	2.4349	3.5370	1.3218	4.9225		5.9553	2.0808	5.2728	1.0749	1.0749	6.0037	6.9465
C6	3.5370	2.4349	4.9225	1.3218	5.9553		5.2728	2.0808	6.0037	6.9465	1.0749	1.0749
H7	2.1396	3.2447	1.0764	4.6353	2.0808	5.2728		5.3664	3.0494	2.4120	4.9566	6.3449
H8	3.2447	2.1396	4.6353	1.0764	5.2728	2.0808	5.3664		4.9566	6.3449	3.0494	2.4120
H9	2.7054	3.5852	2.0983	4.8279	1.0749	6.0037	3.0494	4.9566		1.8356	6.2397	6.9119
H10	3.4095	4.5562	2.0882	5.9633	1.0749	6.9465	2.4120	6.3449	1.8356		6.9119	7.9595
H11	3.5852	2.7054	4.8279	2.0983	6.0037	1.0749	4.9566	3.0494	6.2397	6.9119		1.8356
H12	4.5562	3.4095	5.9633	2.0882	6.9465	1.0749	6.3449	2.4120	6.9119	7.9595	1.8356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.939
C1	C3	H7	116.033	C2	C1	C3	180.000
C2	C4	C6	123.939	C2	C4	H8	116.033
C3	C5	H9	121.869	C3	C5	H10	120.871
C4	C6	H11	121.869	C4	C6	H12	120.871
C5	C3	H7	120.028	C6	C4	H8	120.028
H9	C5	H10	117.260	H11	C6	H12	117.260

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

using model chemistry: HF/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	0.062
2	C	0.062
3	C	-0.360
4	C	-0.360
5	C	-0.400
6	C	-0.400
7	H	0.236
8	H	0.236
9	H	0.233
10	H	0.229
11	H	0.233
12	H	0.229

	x	y	z
x	9.469	4.264	0.000
y	4.264	17.106	0.000
z	0.000	0.000	4.153

<r²>	246.490
(<r²>)^1/2	15.700

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

using model chemistry: HF/6-311G*

States and conformations

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