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	hartrees
Energy at 0K	-227.757121
Energy at 298.15K	-227.761212
HF Energy	-227.757121
Nuclear repulsion energy	175.696742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3817	3117	0.00
2	A_g	3704	3024	0.00
3	A_g	3655	2985	0.00
4	A_g	2812	2296	0.00
5	A_g	2006	1638	0.00
6	A_g	1691	1381	0.00
7	A_g	1533	1252	0.00
8	A_g	1252	1022	0.00
9	A_g	816	666	0.00
10	A_g	651	531	0.00
11	A_g	270	220	0.00
12	A_u	1224	999	11.35
13	A_u	1155	943	30.40
14	A_u	807	659	4.67
15	A_u	211	173	1.79
16	A_u	34	28	0.10
17	B_g	1222	998	0.00
18	B_g	1156	944	0.00
19	B_g	857	700	0.00
20	B_g	455	372	0.00
21	B_u	3817	3117	0.95
22	B_u	3704	3024	11.58
23	B_u	3654	2983	152.15
24	B_u	2026	1655	4.41
25	B_u	1702	1390	8.30
26	B_u	1527	1247	22.19
27	B_u	1351	1103	27.52
28	B_u	1149	938	1.72
29	B_u	593	484	2.80
30	B_u	129	105	1.03

Atom	x (Å)	y (Å)
C1	0.000	0.588
C2	0.000	-0.588
C3	0.000	2.042
C4	0.000	-2.042
C5	1.091	2.778
C6	-1.091	-2.778
H7	-0.978	2.515
H8	0.978	-2.515
H9	2.081	2.341
H10	1.044	3.858
H11	-2.081	-2.341
H12	-1.044	-3.858

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.1768	1.4536	2.6304	2.4460	3.5384	2.1601	3.2534	2.7209	3.4327	3.5936	4.5678
C2	1.1768		2.6304	1.4536	3.5384	2.4460	3.2534	2.1601	3.5936	4.5678	2.7209	3.4327
C3	1.4536	2.6304		4.0840	1.3159	4.9415	1.0858	4.6603	2.1026	2.0951	4.8522	5.9921
C4	2.6304	1.4536	4.0840		4.9415	1.3159	4.6603	1.0858	4.8522	5.9921	2.1026	2.0951
C5	2.4460	3.5384	1.3159	4.9415		5.9684	2.0854	5.2934	1.0820	1.0819	6.0221	6.9711
C6	3.5384	2.4460	4.9415	1.3159	5.9684		5.2934	2.0854	6.0221	6.9711	1.0820	1.0819
H7	2.1601	3.2534	1.0858	4.6603	2.0854	5.2934		5.3959	3.0637	2.4275	4.9796	6.3735
H8	3.2534	2.1601	4.6603	1.0858	5.2934	2.0854	5.3959		4.9796	6.3735	3.0637	2.4275
H9	2.7209	3.5936	2.1026	4.8522	1.0820	6.0221	3.0637	4.9796		1.8380	6.2650	6.9428
H10	3.4327	4.5678	2.0951	5.9921	1.0819	6.9711	2.4275	6.3735	1.8380		6.9428	7.9945
H11	3.5936	2.7209	4.8522	2.1026	6.0221	1.0820	4.9796	3.0637	6.2650	6.9428		1.8380
H12	4.5678	3.4327	5.9921	2.0951	6.9711	1.0819	6.3735	2.4275	6.9428	7.9945	1.8380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.985
C1	C3	H7	115.802	C2	C1	C3	180.000
C2	C4	C6	123.985	C2	C4	H8	115.802
C3	C5	H9	122.228	C3	C5	H10	121.486
C4	C6	H11	122.228	C4	C6	H12	121.486
C5	C3	H7	120.213	C6	C4	H8	120.213
H9	C5	H10	116.286	H11	C6	H12	116.286

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

using model chemistry: HF/STO-3G

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	-0.053
2	C	-0.053
3	C	-0.056
4	C	-0.056
5	C	-0.113
6	C	-0.113
7	H	0.077
8	H	0.077
9	H	0.073
10	H	0.071
11	H	0.073
12	H	0.071

	x	y	z
x	5.456	2.779	0.000
y	2.779	10.654	0.000
z	0.000	0.000	0.911

<r²>	246.689
(<r²>)^1/2	15.706

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

using model chemistry: HF/STO-3G

States and conformations

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