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	hartrees
Energy at 0K	-230.688323
Energy at 298.15K	-230.692587
HF Energy	-230.688323
Nuclear repulsion energy	176.391071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3385	3068	0.00
2	A_g	3316	3006	0.00
3	A_g	3296	2987	0.00
4	A_g	2505	2270	0.00
5	A_g	1805	1636	0.00
6	A_g	1555	1410	0.00
7	A_g	1429	1295	0.00
8	A_g	1179	1069	0.00
9	A_g	772	700	0.00
10	A_g	594	538	0.00
11	A_g	263	239	0.00
12	A_u	1116	1011	10.64
13	A_u	1086	984	125.09
14	A_u	751	681	12.46
15	A_u	194	176	9.06
16	A_u	37	33	0.15
17	B_g	1114	1010	0.00
18	B_g	1085	983	0.00
19	B_g	795	720	0.00
20	B_g	433	393	0.00
21	B_u	3385	3068	18.39
22	B_u	3316	3006	19.17
23	B_u	3296	2987	7.49
24	B_u	1826	1655	31.45
25	B_u	1569	1422	7.59
26	B_u	1426	1292	8.28
27	B_u	1267	1149	23.22
28	B_u	1081	980	0.26
29	B_u	568	514	12.23
30	B_u	121	110	3.28

Atom	x (Å)	y (Å)
C1	0.031	0.591
C2	-0.031	-0.591
C3	-0.031	2.019
C4	0.031	-2.019
C5	1.034	2.803
C6	-1.034	-2.803
H7	-1.012	2.458
H8	1.012	-2.458
H9	2.031	2.404
H10	0.920	3.869
H11	-2.031	-2.404
H12	-0.920	-3.869

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.1842	1.4294	2.6107	2.4288	3.5577	2.1382	3.2031	2.6991	3.3960	3.6362	4.5604
C2	1.1842		2.6107	1.4294	3.5577	2.4288	3.2031	2.1382	3.6362	4.5604	2.6991	3.3960
C3	1.4294	2.6107		4.0392	1.3224	4.9258	1.0747	4.5971	2.0971	2.0796	4.8545	5.9549
C4	2.6107	1.4294	4.0392		4.9258	1.3224	4.5971	1.0747	4.8545	5.9549	2.0971	2.0796
C5	2.4288	3.5577	1.3224	4.9258		5.9758	2.0752	5.2611	1.0734	1.0717	6.0422	6.9523
C6	3.5577	2.4288	4.9258	1.3224	5.9758		5.2611	2.0752	6.0422	6.9523	1.0734	1.0717
H7	2.1382	3.2031	1.0747	4.5971	2.0752	5.2611		5.3161	3.0432	2.3925	4.9675	6.3273
H8	3.2031	2.1382	4.5971	1.0747	5.2611	2.0752	5.3161		4.9675	6.3273	3.0432	2.3925
H9	2.6991	3.6362	2.0971	4.8545	1.0734	6.0422	3.0432	4.9675		1.8381	6.2938	6.9322
H10	3.3960	4.5604	2.0796	5.9549	1.0717	6.9523	2.3925	6.3273	1.8381		6.9322	7.9534
H11	3.6362	2.6991	4.8545	2.0971	6.0422	1.0734	4.9675	3.0432	6.2938	6.9322		1.8381
H12	4.5604	3.3960	5.9549	2.0796	6.9523	1.0717	6.3273	2.3925	6.9322	7.9534	1.8381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	174.527	C1	C3	C5	123.873
C1	C3	H7	116.557	C2	C1	C3	174.527
C2	C4	C6	123.873	C2	C4	H8	116.557
C3	C5	H9	121.820	C3	C5	H10	120.244
C4	C6	H11	121.820	C4	C6	H12	120.244
C5	C3	H7	119.569	C6	C4	H8	119.569
H9	C5	H10	117.937	H11	C6	H12	117.937

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

using model chemistry: HF/Def2TZVPP

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	0.106
2	C	0.106
3	C	-0.242
4	C	-0.242
5	C	-0.099
6	C	-0.099
7	H	0.082
8	H	0.082
9	H	0.074
10	H	0.080
11	H	0.074
12	H	0.080

	x	y	z
x	10.085	4.199	0.000
y	4.199	18.010	0.000
z	0.000	0.000	6.104

<r²>	246.585
(<r²>)^1/2	15.703

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

using model chemistry: HF/Def2TZVPP

States and conformations

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