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	hartrees
Energy at 0K	-231.519744
Energy at 298.15K	-231.523507
HF Energy	-230.620812
Nuclear repulsion energy	175.082812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3322	3138	0.00
2	A_g	3223	3045	0.00
3	A_g	3214	3035	0.00
4	A_g	2248	2123	0.00
5	A_g	1645	1554	0.00
6	A_g	1447	1367	0.00
7	A_g	1330	1256	0.00
8	A_g	1088	1028	0.00
9	A_g	720	680	0.00
10	A_g	508	479	0.00
11	A_g	205	194	0.00
12	A_u	1030	973	34.72
13	A_u	945	893	60.23
14	A_u	694	656	7.72
15	A_u	178	169	5.08
16	A_u	44	42	0.08
17	B_g	1027	970	0.00
18	B_g	946	893	0.00
19	B_g	700	661	0.00
20	B_g	343	324	0.00
21	B_u	3322	3138	6.16
22	B_u	3223	3045	10.43
23	B_u	3214	3035	8.21
24	B_u	1675	1582	25.31
25	B_u	1469	1387	5.84
26	B_u	1327	1253	5.80
27	B_u	1229	1160	14.63
28	B_u	1022	965	0.39
29	B_u	521	492	7.93
30	B_u	105	100	1.84

Atom	x (Å)	y (Å)
C1	0.000	0.612
C2	0.000	-0.612
C3	0.000	2.030
C4	0.000	-2.030
C5	1.117	2.775
C6	-1.117	-2.775
H7	-0.969	2.520
H8	0.969	-2.520
H9	2.098	2.316
H10	1.063	3.855
H11	-2.098	-2.316
H12	-1.063	-3.855

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2239	1.4178	2.6417	2.4342	3.5661	2.1399	3.2784	2.7025	3.4128	3.6017	4.5917
C2	1.2239		2.6417	1.4178	3.5661	2.4342	3.2784	2.1399	3.6017	4.5917	2.7025	3.4128
C3	1.4178	2.6417		4.0595	1.3429	4.9325	1.0859	4.6518	2.1170	2.1122	4.8254	5.9800
C4	2.6417	1.4178	4.0595		4.9325	1.3429	4.6518	1.0859	4.8254	5.9800	2.1170	2.1122
C5	2.4342	3.5661	1.3429	4.9325		5.9822	2.1017	5.2966	1.0822	1.0819	6.0207	6.9789
C6	3.5661	2.4342	4.9325	1.3429	5.9822		5.2966	2.1017	6.0207	6.9789	1.0822	1.0819
H7	2.1399	3.2784	1.0859	4.6518	2.1017	5.2966		5.3997	3.0732	2.4310	4.9659	6.3758
H8	3.2784	2.1399	4.6518	1.0859	5.2966	2.1017	5.3997		4.9659	6.3758	3.0732	2.4310
H9	2.7025	3.6017	2.1170	4.8254	1.0822	6.0207	3.0732	4.9659		1.8548	6.2492	6.9331
H10	3.4128	4.5917	2.1122	5.9800	1.0819	6.9789	2.4310	6.3758	1.8548		6.9331	7.9978
H11	3.6017	2.7025	4.8254	2.1170	6.0207	1.0822	4.9659	3.0732	6.2492	6.9331		1.8548
H12	4.5917	3.4128	5.9800	2.1122	6.9789	1.0819	6.3758	2.4310	6.9331	7.9978	1.8548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.687
C1	C3	H7	116.840	C2	C1	C3	180.000
C2	C4	C6	123.687	C2	C4	H8	116.840
C3	C5	H9	121.237	C3	C5	H10	120.788
C4	C6	H11	121.237	C4	C6	H12	120.788
C5	C3	H7	119.473	C6	C4	H8	119.473
H9	C5	H10	117.975	H11	C6	H12	117.975

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

using model chemistry: MP2/6-31G(2df,p)

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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