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	hartrees
Energy at 0K	-229.855966
Energy at 298.15K	-229.859458
HF Energy	-229.311545
Nuclear repulsion energy	173.571148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3272	3102	0.00
2	A_g	3186	3020	0.00
3	A_g	3175	3010	0.00
4	A_g	2239	2123	0.00
5	A_g	1647	1562	0.00
6	A_g	1509	1430	0.00
7	A_g	1378	1306	0.00
8	A_g	1146	1087	0.00
9	A_g	713	676	0.00
10	A_g	544	516	0.00
11	A_g	234	222	0.00
12	A_u	1029	976	51.64
13	A_u	945	896	91.03
14	A_u	689	653	8.46
15	A_u	165	156	6.21
16	A_u	31	30	0.08
17	B_g	1027	973	0.00
18	B_g	945	896	0.00
19	B_g	661	627	0.00
20	B_g	128	121	0.00
21	B_u	3272	3102	20.87
22	B_u	3186	3020	12.16
23	B_u	3175	3010	9.98
24	B_u	1662	1575	19.62
25	B_u	1522	1443	4.14
26	B_u	1380	1309	1.78
27	B_u	1215	1152	22.77
28	B_u	1037	983	0.54
29	B_u	551	522	3.82
30	B_u	108	102	2.27

Atom	x (Å)	y (Å)
C1	0.000	0.615
C2	0.000	-0.615
C3	0.000	2.054
C4	0.000	-2.054
C5	1.120	2.807
C6	-1.120	-2.807
H7	-0.974	2.541
H8	0.974	-2.541
H9	2.110	2.361
H10	1.065	3.891
H11	-2.110	-2.361
H12	-1.065	-3.891

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2292	1.4391	2.6683	2.4617	3.6000	2.1583	3.3022	2.7393	3.4447	3.6480	4.6293
C2	1.2292		2.6683	1.4391	3.6000	2.4617	3.3022	2.1583	3.6480	4.6293	2.7393	3.4447
C3	1.4391	2.6683		4.1074	1.3496	4.9878	1.0888	4.6965	2.1325	2.1232	4.8932	6.0389
C4	2.6683	1.4391	4.1074		4.9878	1.3496	4.6965	1.0888	4.8932	6.0389	2.1325	2.1232
C5	2.4617	3.6000	1.3496	4.9878		6.0439	2.1107	5.3495	1.0859	1.0853	6.0944	7.0447
C6	3.6000	2.4617	4.9878	1.3496	6.0439		5.3495	2.1107	6.0944	7.0447	1.0859	1.0853
H7	2.1583	3.3022	1.0888	4.6965	2.1107	5.3495		5.4419	3.0894	2.4450	5.0318	6.4320
H8	3.3022	2.1583	4.6965	1.0888	5.3495	2.1107	5.4419		5.0318	6.4320	3.0894	2.4450
H9	2.7393	3.6480	2.1325	4.8932	1.0859	6.0944	3.0894	5.0318		1.8527	6.3334	7.0118
H10	3.4447	4.6293	2.1232	6.0389	1.0853	7.0447	2.4450	6.4320	1.8527		7.0118	8.0674
H11	3.6480	2.7393	4.8932	2.1325	6.0944	1.0859	5.0318	3.0894	6.3334	7.0118		1.8527
H12	4.6293	3.4447	6.0389	2.1232	7.0447	1.0853	6.4320	2.4450	7.0118	8.0674	1.8527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.914
C1	C3	H7	116.570	C2	C1	C3	180.000
C2	C4	C6	123.914	C2	C4	H8	116.570
C3	C5	H9	121.858	C3	C5	H10	120.995
C4	C6	H11	121.858	C4	C6	H12	120.995
C5	C3	H7	119.516	C6	C4	H8	119.516
H9	C5	H10	117.147	H11	C6	H12	117.147

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

using model chemistry: MP2=FULL/3-21G*

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=FULL/3-21G*

States and conformations

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