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	hartrees
Energy at 0K	-231.917203
Energy at 298.15K	-231.920927
HF Energy	-231.917203
Nuclear repulsion energy	174.610323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3180	3142	0.00
2	A_g	3087	3049	0.00
3	A_g	3061	3024	0.00
4	A_g	2217	2190	0.00
5	A_g	1587	1568	0.00
6	A_g	1390	1373	0.00
7	A_g	1276	1261	0.00
8	A_g	1053	1040	0.00
9	A_g	714	705	0.00
10	A_g	511	505	0.00
11	A_g	220	218	0.00
12	A_u	968	956	34.62
13	A_u	898	887	77.05
14	A_u	662	654	10.96
15	A_u	173	171	6.89
16	A_u	52	52	0.13
17	B_g	962	950	0.00
18	B_g	899	888	0.00
19	B_g	682	674	0.00
20	B_g	367	363	0.00
21	B_u	3180	3142	10.85
22	B_u	3086	3049	5.14
23	B_u	3061	3024	17.87
24	B_u	1623	1604	40.47
25	B_u	1415	1398	5.37
26	B_u	1275	1259	1.76
27	B_u	1195	1181	10.22
28	B_u	991	979	1.55
29	B_u	514	508	10.19
30	B_u	106	105	2.55

Atom	x (Å)	y (Å)
C1	0.018	0.610
C2	-0.018	-0.610
C3	-0.018	2.027
C4	0.018	-2.027
C5	1.074	2.817
C6	-1.074	-2.817
H7	-1.006	2.497
H8	1.006	-2.497
H9	2.080	2.397
H10	0.971	3.901
H11	-2.080	-2.397
H12	-0.971	-3.901

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2215	1.4166	2.6370	2.4463	3.5974	2.1465	3.2606	2.7283	3.4253	3.6671	4.6182
C2	1.2215		2.6370	1.4166	3.5974	2.4463	3.2606	2.1465	3.6671	4.6182	2.7283	3.4253
C3	1.4166	2.6370		4.0533	1.3486	4.9573	1.0940	4.6380	2.1308	2.1191	4.8805	6.0032
C4	2.6370	1.4166	4.0533		4.9573	1.3486	4.6380	1.0940	4.8805	6.0032	2.1308	2.1191
C5	2.4463	3.5974	1.3486	4.9573		6.0298	2.1049	5.3143	1.0899	1.0885	6.0940	7.0220
C6	3.5974	2.4463	4.9573	1.3486	6.0298		5.3143	2.1049	6.0940	7.0220	1.0899	1.0885
H7	2.1465	3.2606	1.0940	4.6380	2.1049	5.3143		5.3839	3.0878	2.4247	5.0104	6.3975
H8	3.2606	2.1465	4.6380	1.0940	5.3143	2.1049	5.3839		5.0104	6.3975	3.0878	2.4247
H9	2.7283	3.6671	2.1308	4.8805	1.0899	6.0940	3.0878	5.0104		1.8684	6.3474	6.9978
H10	3.4253	4.6182	2.1191	6.0032	1.0885	7.0220	2.4247	6.3975	1.8684		6.9978	8.0392
H11	3.6671	2.7283	4.8805	2.1308	6.0940	1.0899	5.0104	3.0878	6.3474	6.9978		1.8684
H12	4.6182	3.4253	6.0032	2.1191	7.0220	1.0885	6.3975	2.4247	6.9978	8.0392	1.8684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	176.824	C1	C3	C5	124.410
C1	C3	H7	116.934	C2	C1	C3	176.824
C2	C4	C6	124.410	C2	C4	H8	116.934
C3	C5	H9	121.452	C3	C5	H10	120.434
C4	C6	H11	121.452	C4	C6	H12	120.434
C5	C3	H7	118.656	C6	C4	H8	118.656
H9	C5	H10	118.114	H11	C6	H12	118.114

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

using model chemistry: PBEPBE/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	0.025
2	C	0.025
3	C	-0.159
4	C	-0.159
5	C	-0.168
6	C	-0.168
7	H	0.104
8	H	0.104
9	H	0.095
10	H	0.103
11	H	0.095
12	H	0.103

	x	y	z
x	10.463	4.789	0.000
y	4.789	23.174	0.000
z	0.000	0.000	6.182

<r²>	250.829
(<r²>)^1/2	15.838

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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