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	hartrees
Energy at 0K	-232.110669
Energy at 298.15K	-232.114625
HF Energy	-232.110669
Nuclear repulsion energy	174.294761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3276	3152	0.00
2	A_g	3182	3061	0.00
3	A_g	3157	3038	0.00
4	A_g	2299	2212	0.00
5	A_g	1656	1593	0.00
6	A_g	1483	1427	0.00
7	A_g	1360	1308	0.00
8	A_g	1119	1076	0.00
9	A_g	726	699	0.00
10	A_g	534	514	0.00
11	A_g	229	220	0.00
12	A_u	1031	991	41.23
13	A_u	967	931	109.11
14	A_u	701	674	11.48
15	A_u	186	179	5.54
16	A_u	56	54	0.13
17	B_g	1025	986	0.00
18	B_g	968	931	0.00
19	B_g	731	704	0.00
20	B_g	394	379	0.00
21	B_u	3276	3152	35.84
22	B_u	3182	3061	17.16
23	B_u	3157	3038	32.81
24	B_u	1686	1623	27.30
25	B_u	1504	1447	4.02
26	B_u	1359	1307	1.42
27	B_u	1244	1197	21.09
28	B_u	1041	1001	1.27
29	B_u	538	518	8.13
30	B_u	111	106	2.47

Atom	x (Å)	y (Å)
C1	0.000	0.613
C2	0.000	-0.613
C3	0.000	2.033
C4	0.000	-2.033
C5	1.109	2.805
C6	-1.109	-2.805
H7	-0.977	2.513
H8	0.977	-2.513
H9	2.105	2.376
H10	1.034	3.887
H11	-2.105	-2.376
H12	-1.034	-3.887

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2263	1.4197	2.6459	2.4565	3.5936	2.1366	3.2755	2.7458	3.4332	3.6560	4.6173
C2	1.2263		2.6459	1.4197	3.5936	2.4565	3.2755	2.1366	3.6560	4.6173	2.7458	3.4332
C3	1.4197	2.6459		4.0656	1.3513	4.9633	1.0891	4.6498	2.1329	2.1229	4.8856	6.0093
C4	2.6459	1.4197	4.0656		4.9633	1.3513	4.6498	1.0891	4.8856	6.0093	2.1329	2.1229
C5	2.4565	3.5936	1.3513	4.9633		6.0326	2.1067	5.3198	1.0847	1.0844	6.0970	7.0267
C6	3.5936	2.4565	4.9633	1.3513	6.0326		5.3198	2.1067	6.0970	7.0267	1.0847	1.0844
H7	2.1366	3.2755	1.0891	4.6498	2.1067	5.3198		5.3929	3.0856	2.4359	5.0175	6.4002
H8	3.2755	2.1366	4.6498	1.0891	5.3198	2.1067	5.3929		5.0175	6.4002	3.0856	2.4359
H9	2.7458	3.6560	2.1329	4.8856	1.0847	6.0970	3.0856	5.0175		1.8520	6.3489	7.0056
H10	3.4332	4.6173	2.1229	6.0093	1.0844	7.0267	2.4359	6.4002	1.8520		7.0056	8.0441
H11	3.6560	2.7458	4.8856	2.1329	6.0970	1.0847	5.0175	3.0856	6.3489	7.0056		1.8520
H12	4.6173	3.4332	6.0093	2.1229	7.0267	1.0844	6.4002	2.4359	7.0056	8.0441	1.8520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.855
C1	C3	H7	116.167	C2	C1	C3	180.000
C2	C4	C6	124.855	C2	C4	H8	116.167
C3	C5	H9	121.846	C3	C5	H10	120.897
C4	C6	H11	121.846	C4	C6	H12	120.897
C5	C3	H7	118.979	C6	C4	H8	118.979
H9	C5	H10	117.257	H11	C6	H12	117.257

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

using model chemistry: TPSSh/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	-0.159
2	C	-0.159
3	C	-0.047
4	C	-0.047
5	C	-0.295
6	C	-0.295
7	H	0.183
8	H	0.183
9	H	0.164
10	H	0.154
11	H	0.164
12	H	0.154

	x	y	z
x	8.988	4.631	0.000
y	4.631	20.184	0.000
z	0.000	0.000	2.838

<r²>	250.822
(<r²>)^1/2	15.837

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

using model chemistry: TPSSh/6-31G

States and conformations

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