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	hartrees
Energy at 0K	-231.826062
Energy at 298.15K	-231.829792
HF Energy	-231.826062
Nuclear repulsion energy	174.025665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3199	3147	0.00
2	A_g	3109	3058	0.00
3	A_g	3077	3026	0.00
4	A_g	2237	2200	0.00
5	A_g	1608	1582	0.00
6	A_g	1407	1384	0.00
7	A_g	1292	1271	0.00
8	A_g	1060	1042	0.00
9	A_g	715	703	0.00
10	A_g	514	506	0.00
11	A_g	214	211	0.00
12	A_u	973	957	37.57
13	A_u	880	865	70.21
14	A_u	664	653	10.55
15	A_u	186	183	4.29
16	A_u	57	56	0.12
17	B_g	966	950	0.00
18	B_g	881	866	0.00
19	B_g	691	680	0.00
20	B_g	382	375	0.00
21	B_u	3199	3147	17.84
22	B_u	3109	3058	6.96
23	B_u	3077	3026	27.85
24	B_u	1644	1617	26.81
25	B_u	1433	1410	4.11
26	B_u	1290	1269	2.47
27	B_u	1214	1194	13.82
28	B_u	996	980	2.39
29	B_u	514	506	9.35
30	B_u	108	106	2.04

Atom	x (Å)	y (Å)
C1	0.000	0.616
C2	0.000	-0.616
C3	0.000	2.031
C4	0.000	-2.031
C5	1.114	2.803
C6	-1.114	-2.803
H7	-0.985	2.519
H8	0.985	-2.519
H9	2.116	2.364
H10	1.039	3.894
H11	-2.116	-2.364
H12	-1.039	-3.894

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2315	1.4154	2.6469	2.4541	3.5952	2.1432	3.2860	2.7442	3.4387	3.6541	4.6276
C2	1.2315		2.6469	1.4154	3.5952	2.4541	3.2860	2.1432	3.6541	4.6276	2.7442	3.4387
C3	1.4154	2.6469		4.0624	1.3548	4.9605	1.0992	4.6558	2.1415	2.1327	4.8776	6.0153
C4	2.6469	1.4154	4.0624		4.9605	1.3548	4.6558	1.0992	4.8776	6.0153	2.1415	2.1327
C5	2.4541	3.5952	1.3548	4.9605		6.0316	2.1177	5.3234	1.0938	1.0936	6.0925	7.0339
C6	3.5952	2.4541	4.9605	1.3548	6.0316		5.3234	2.1177	6.0925	7.0339	1.0938	1.0936
H7	2.1432	3.2860	1.0992	4.6558	2.1177	5.3234		5.4098	3.1044	2.4465	5.0121	6.4131
H8	3.2860	2.1432	4.6558	1.0992	5.3234	2.1177	5.4098		5.0121	6.4131	3.1044	2.4465
H9	2.7442	3.6541	2.1415	4.8776	1.0938	6.0925	3.1044	5.0121		1.8708	6.3443	7.0076
H10	3.4387	4.6276	2.1327	6.0153	1.0936	7.0339	2.4465	6.4131	1.8708		7.0076	8.0599
H11	3.6541	2.7442	4.8776	2.1415	6.0925	1.0938	5.0121	3.1044	6.3443	7.0076		1.8708
H12	4.6276	3.4387	6.0153	2.1327	7.0339	1.0936	6.4131	2.4465	7.0076	8.0599	1.8708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.712
C1	C3	H7	116.357	C2	C1	C3	180.000
C2	C4	C6	124.712	C2	C4	H8	116.357
C3	C5	H9	121.629	C3	C5	H10	120.794
C4	C6	H11	121.629	C4	C6	H12	120.794
C5	C3	H7	118.931	C6	C4	H8	118.931
H9	C5	H10	117.576	H11	C6	H12	117.576

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

using model chemistry: PBEPBEultrafine/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	0.058
2	C	0.058
3	C	-0.232
4	C	-0.232
5	C	-0.320
6	C	-0.320
7	H	0.169
8	H	0.169
9	H	0.165
10	H	0.160
11	H	0.165
12	H	0.160

	x	y	z
x	9.164	4.671	0.000
y	4.671	21.377	0.000
z	0.000	0.000	3.219

<r²>	250.857
(<r²>)^1/2	15.838

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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