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	hartrees
Energy at 0K	-230.518063
Energy at 298.15K	-230.522488
HF Energy	-230.518063
Nuclear repulsion energy	175.794588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3432	3098	0.00
2	A_g	3351	3026	0.00
3	A_g	3336	3012	0.00
4	A_g	2523	2278	0.00
5	A_g	1828	1651	0.00
6	A_g	1595	1440	0.00
7	A_g	1466	1324	0.00
8	A_g	1216	1098	0.00
9	A_g	787	711	0.00
10	A_g	627	566	0.00
11	A_g	276	249	0.00
12	A_u	1154	1042	0.03
13	A_u	1121	1012	181.94
14	A_u	772	697	10.30
15	A_u	204	184	8.09
16	A_u	39	35	0.12
17	B_g	1154	1042	0.00
18	B_g	1118	1010	0.00
19	B_g	850	767	0.00
20	B_g	482	435	0.00
21	B_u	3431	3098	35.32
22	B_u	3350	3025	29.41
23	B_u	3336	3012	11.61
24	B_u	1851	1671	22.58
25	B_u	1609	1452	5.06
26	B_u	1464	1322	5.64
27	B_u	1304	1177	37.83
28	B_u	1109	1001	0.22
29	B_u	587	530	8.84
30	B_u	124	112	3.15

Atom	x (Å)	y (Å)
C1	0.000	0.600
C2	0.000	-0.600
C3	0.000	2.031
C4	0.000	-2.031
C5	1.095	2.781
C6	-1.095	-2.781
H7	-0.968	2.499
H8	0.968	-2.499
H9	2.078	2.351
H10	1.032	3.852
H11	-2.078	-2.351
H12	-1.032	-3.852

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.1994	1.4313	2.6307	2.4412	3.5541	2.1319	3.2466	2.7177	3.4121	3.6092	4.5697
C2	1.1994		2.6307	1.4313	3.5541	2.4412	3.2466	2.1319	3.6092	4.5697	2.7177	3.4121
C3	1.4313	2.6307		4.0619	1.3278	4.9354	1.0749	4.6325	2.1025	2.0932	4.8499	5.9727
C4	2.6307	1.4313	4.0619		4.9354	1.3278	4.6325	1.0749	4.8499	5.9727	2.1025	2.0932
C5	2.4412	3.5541	1.3278	4.9354		5.9786	2.0821	5.2823	1.0726	1.0723	6.0344	6.9662
C6	3.5541	2.4412	4.9354	1.3278	5.9786		5.2823	2.0821	6.0344	6.9662	1.0726	1.0723
H7	2.1319	3.2466	1.0749	4.6325	2.0821	5.2823		5.3602	3.0491	2.4142	4.9761	6.3516
H8	3.2466	2.1319	4.6325	1.0749	5.2823	2.0821	5.3602		4.9761	6.3516	3.0491	2.4142
H9	2.7177	3.6092	2.1025	4.8499	1.0726	6.0344	3.0491	4.9761		1.8290	6.2758	6.9392
H10	3.4121	4.5697	2.0932	5.9727	1.0723	6.9662	2.4142	6.3516	1.8290		6.9392	7.9756
H11	3.6092	2.7177	4.8499	2.1025	6.0344	1.0726	4.9761	3.0491	6.2758	6.9392		1.8290
H12	4.5697	3.4121	5.9727	2.0932	6.9662	1.0723	6.3516	2.4142	6.9392	7.9756	1.8290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.415
C1	C3	H7	115.834	C2	C1	C3	180.000
C2	C4	C6	124.415	C2	C4	H8	115.834
C3	C5	H9	121.944	C3	C5	H10	121.044
C4	C6	H11	121.944	C4	C6	H12	121.044
C5	C3	H7	119.751	C6	C4	H8	119.751
H9	C5	H10	117.013	H11	C6	H12	117.013

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

using model chemistry: HF/6-31G

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	-0.363
2	C	-0.363
3	C	0.119
4	C	0.119
5	C	-0.328
6	C	-0.328
7	H	0.213
8	H	0.213
9	H	0.187
10	H	0.171
11	H	0.187
12	H	0.171

	x	y	z
x	9.096	4.424	0.000
y	4.424	16.902	0.000
z	0.000	0.000	2.752

<r²>	247.733
(<r²>)^1/2	15.740

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

using model chemistry: HF/6-31G

States and conformations

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