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	hartrees
Energy at 0K	-231.046457
Energy at 298.15K
HF Energy	-230.510653
Nuclear repulsion energy	172.528363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3273	3131	0.00
2	A_g	3180	3043	0.00
3	A_g	3167	3030	0.00
4	A_g	2221	2125	0.00
5	A_g	1649	1578	0.00
6	A_g	1490	1426	0.00
7	A_g	1367	1308	0.00
8	A_g	1127	1078	0.00
9	A_g	714	683	0.00
10	A_g	516	494	0.00
11	A_g	223	214	0.00
12	A_u	1017	973	53.12
13	A_u	921	881	90.14
14	A_u	679	649	5.62
15	A_u	149	143	5.38
16	A_u	26	25	0.02
17	B_g	1014	970	0.00
18	B_g	921	881	0.00
19	B_g	625	598	0.00
20	B_g	388i	371i	0.00
21	B_u	3273	3131	35.73
22	B_u	3180	3042	20.18
23	B_u	3167	3030	20.38
24	B_u	1671	1599	27.61
25	B_u	1508	1443	4.13
26	B_u	1369	1310	2.13
27	B_u	1226	1173	19.82
28	B_u	1035	990	0.25
29	B_u	538	515	4.43
30	B_u	106	102	1.98

Atom	x (Å)	y (Å)
C1	0.000	0.620
C2	0.000	-0.620
C3	0.000	2.064
C4	0.000	-2.064
C5	1.120	2.833
C6	-1.120	-2.833
H7	-0.977	2.552
H8	0.977	-2.552
H9	2.119	2.398
H10	1.053	3.920
H11	-2.119	-2.398
H12	-1.053	-3.920

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2408	1.4433	2.6841	2.4801	3.6307	2.1651	3.3200	2.7657	3.4630	3.6877	4.6605
C2	1.2408		2.6841	1.4433	3.6307	2.4801	3.3200	2.1651	3.6877	4.6605	2.7657	3.4630
C3	1.4433	2.6841		4.1274	1.3589	5.0233	1.0927	4.7185	2.1453	2.1336	4.9390	6.0752
C4	2.6841	1.4433	4.1274		5.0233	1.3589	4.7185	1.0927	4.9390	6.0752	2.1453	2.1336
C5	2.4801	3.6307	1.3589	5.0233		6.0930	2.1161	5.3875	1.0898	1.0886	6.1525	7.0937
C6	3.6307	2.4801	5.0233	1.3589	6.0930		5.3875	2.1161	6.1525	7.0937	1.0898	1.0886
H7	2.1651	3.3200	1.0927	4.7185	2.1161	5.3875		5.4663	3.1003	2.4473	5.0801	6.4725
H8	3.3200	2.1651	4.7185	1.0927	5.3875	2.1161	5.4663		5.0801	6.4725	3.1003	2.4473
H9	2.7657	3.6877	2.1453	4.9390	1.0898	6.1525	3.1003	5.0801		1.8585	6.3998	7.0688
H10	3.4630	4.6605	2.1336	6.0752	1.0886	7.0937	2.4473	6.4725	1.8585		7.0688	8.1170
H11	3.6877	2.7657	4.9390	2.1453	6.1525	1.0898	5.0801	3.1003	6.3998	7.0688		1.8585
H12	4.6605	3.4630	6.0752	2.1336	7.0937	1.0886	6.4725	2.4473	7.0688	8.1170	1.8585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.486
C1	C3	H7	116.571	C2	C1	C3	180.000
C2	C4	C6	124.486	C2	C4	H8	116.571
C3	C5	H9	121.960	C3	C5	H10	120.928
C4	C6	H11	121.960	C4	C6	H12	120.928
C5	C3	H7	118.943	C6	C4	H8	118.943
H9	C5	H10	117.112	H11	C6	H12	117.112

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

using model chemistry: MP2/6-31G

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

using model chemistry: MP2/6-31G

States and conformations

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