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	hartrees
Energy at 0K	-231.912917
Energy at 298.15K	-231.916666
HF Energy	-231.912917
Nuclear repulsion energy	174.751815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3171	3136	0.00
2	A_g	3080	3046	0.00
3	A_g	3056	3022	0.00
4	A_g	2217	2193	0.00
5	A_g	1584	1566	0.00
6	A_g	1388	1373	0.00
7	A_g	1275	1261	0.00
8	A_g	1049	1038	0.00
9	A_g	709	701	0.00
10	A_g	519	513	0.00
11	A_g	217	214	0.00
12	A_u	971	960	35.50
13	A_u	900	890	75.82
14	A_u	661	653	11.64
15	A_u	174	172	6.46
16	A_u	56	56	0.18
17	B_g	963	953	0.00
18	B_g	900	890	0.00
19	B_g	682	675	0.00
20	B_g	367	363	0.00
21	B_u	3171	3136	10.58
22	B_u	3080	3046	4.85
23	B_u	3056	3022	18.21
24	B_u	1620	1602	43.25
25	B_u	1413	1397	5.56
26	B_u	1273	1259	1.44
27	B_u	1196	1182	11.32
28	B_u	989	978	1.69
29	B_u	514	508	12.42
30	B_u	105	104	2.47

Atom	x (Å)	y (Å)
C1	0.000	0.612
C2	0.000	-0.612
C3	0.000	2.023
C4	0.000	-2.023
C5	1.107	2.793
C6	-1.107	-2.793
H7	-0.983	2.506
H8	0.983	-2.506
H9	2.105	2.355
H10	1.030	3.880
H11	-2.105	-2.355
H12	-1.030	-3.880

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2231	1.4119	2.6350	2.4462	3.5800	2.1345	3.2690	2.7329	3.4265	3.6372	4.6077
C2	1.2231		2.6350	1.4119	3.5800	2.4462	3.2690	2.1345	3.6372	4.6077	2.7329	3.4265
C3	1.4119	2.6350		4.0469	1.3481	4.9421	1.0951	4.6351	2.1306	2.1226	4.8579	5.9923
C4	2.6350	1.4119	4.0469		4.9421	1.3481	4.6351	1.0951	4.8579	5.9923	2.1306	2.1226
C5	2.4462	3.5800	1.3481	4.9421		6.0088	2.1094	5.3007	1.0899	1.0893	6.0675	7.0064
C6	3.5800	2.4462	4.9421	1.3481	6.0088		5.3007	2.1094	6.0675	7.0064	1.0899	1.0893
H7	2.1345	3.2690	1.0951	4.6351	2.1094	5.3007		5.3842	3.0914	2.4365	4.9888	6.3861
H8	3.2690	2.1345	4.6351	1.0951	5.3007	2.1094	5.3842		4.9888	6.3861	3.0914	2.4365
H9	2.7329	3.6372	2.1306	4.8579	1.0899	6.0675	3.0914	4.9888		1.8658	6.3166	6.9780
H10	3.4265	4.6077	2.1226	5.9923	1.0893	7.0064	2.4365	6.3861	1.8658		6.9780	8.0279
H11	3.6372	2.7329	4.8579	2.1306	6.0675	1.0899	4.9888	3.0914	6.3166	6.9780		1.8658
H12	4.6077	3.4265	5.9923	2.1226	7.0064	1.0893	6.3861	2.4365	6.9780	8.0279	1.8658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.811
C1	C3	H7	116.156	C2	C1	C3	180.000
C2	C4	C6	124.811	C2	C4	H8	116.156
C3	C5	H9	121.477	C3	C5	H10	120.743
C4	C6	H11	121.477	C4	C6	H12	120.743
C5	C3	H7	119.032	C6	C4	H8	119.032
H9	C5	H10	117.779	H11	C6	H12	117.779

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.676
2	C	0.676
3	C	-0.410
4	C	-0.410
5	C	-0.893
6	C	-0.893
7	H	0.112
8	H	0.112
9	H	0.193
10	H	0.321
11	H	0.193
12	H	0.321

	x	y	z
x	11.176	4.818	0.000
y	4.818	23.715	0.000
z	0.000	0.000	7.257

<r²>	249.848
(<r²>)^1/2	15.807

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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