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	hartrees
Energy at 0K	-231.571339
Energy at 298.15K
HF Energy	-230.668805
Nuclear repulsion energy	174.436345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3269	3148
2	A_g	3176	3059
3	A_g	3167	3050
4	A_g	2216	2134
5	A_g	1631	1571
6	A_g	1449	1396
7	A_g	1328	1279
8	A_g	1088	1048
9	A_g	709	683
10	A_g	491	473
11	A_g	195	188
12	A_u	965	929
13	A_u	832	801
14	A_u	599	577
15	A_u	133	128
16	A_u	15	15
17	B_g	965	929
18	B_g	833	802
19	B_g	553	533
20	B_g	415i	400i
21	B_u	3269	3148
22	B_u	3176	3058
23	B_u	3167	3050
24	B_u	1654	1593
25	B_u	1469	1415
26	B_u	1325	1276
27	B_u	1212	1167
28	B_u	1015	978
29	B_u	526	506
30	B_u	106	102

Atom	x (Å)	y (Å)
C1	0.000	0.612
C2	0.000	-0.612
C3	0.000	2.040
C4	0.000	-2.040
C5	1.123	2.784
C6	-1.123	-2.784
H7	-0.971	2.530
H8	0.971	-2.530
H9	2.105	2.326
H10	1.070	3.866
H11	-2.105	-2.326
H12	-1.070	-3.866

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2245	1.4281	2.6525	2.4449	3.5771	2.1494	3.2887	2.7144	3.4255	3.6143	4.6046
C2	1.2245		2.6525	1.4281	3.5771	2.4449	3.2887	2.1494	3.6143	4.6046	2.7144	3.4255
C3	1.4281	2.6525		4.0806	1.3469	4.9533	1.0874	4.6722	2.1245	2.1164	4.8470	6.0027
C4	2.6525	1.4281	4.0806		4.9533	1.3469	4.6722	1.0874	4.8470	6.0027	2.1245	2.1164
C5	2.4449	3.5771	1.3469	4.9533		6.0040	2.1092	5.3161	1.0841	1.0835	6.0440	7.0026
C6	3.5771	2.4449	4.9533	1.3469	6.0040		5.3161	2.1092	6.0440	7.0026	1.0841	1.0835
H7	2.1494	3.2887	1.0874	4.6722	2.1092	5.3161		5.4196	3.0830	2.4396	4.9862	6.3969
H8	3.2887	2.1494	4.6722	1.0874	5.3161	2.1092	5.4196		4.9862	6.3969	3.0830	2.4396
H9	2.7144	3.6143	2.1245	4.8470	1.0841	6.0440	3.0830	4.9862		1.8561	6.2739	6.9586
H10	3.4255	4.6046	2.1164	6.0027	1.0835	7.0026	2.4396	6.3969	1.8561		6.9586	8.0232
H11	3.6143	2.7144	4.8470	2.1245	6.0440	1.0841	4.9862	3.0830	6.2739	6.9586		1.8561
H12	4.6046	3.4255	6.0027	2.1164	7.0026	1.0835	6.3969	2.4396	6.9586	8.0232	1.8561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.519
C1	C3	H7	116.757	C2	C1	C3	180.000
C2	C4	C6	123.519	C2	C4	H8	116.757
C3	C5	H9	121.463	C3	C5	H10	120.729
C4	C6	H11	121.463	C4	C6	H12	120.729
C5	C3	H7	119.723	C6	C4	H8	119.723
H9	C5	H10	117.809	H11	C6	H12	117.809

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

using model chemistry: MP4/TZVP

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: MP4/TZVP

States and conformations

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