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	hartrees
Energy at 0K	-192.230639
Energy at 298.15K
HF Energy	-191.540470
Nuclear repulsion energy	120.522244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3045	0.00
2	A₁	1940	1871	0.00
3	A₁	1450	1398	0.00
4	A₁	743	716	0.00
5	B₁	682	657	0.00
6	B₂	3156	3044	2.66
7	B₂	2228	2149	89.20
8	B₂	1520	1466	5.25
9	B₂	1321	1274	5.57
10	E	3250	3135	0.74
10	E	3250	3135	0.74
11	E	996	960	0.55
11	E	996	960	0.55
12	E	872	841	45.73
12	E	872	841	45.73
13	E	315	304	0.04
13	E	315	304	0.04
14	E	139	134	5.16
14	E	139	134	5.16
15	E	549i	530i	0.29
15	E	549i	530i	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.295
C3	0.000	0.000	-1.295
C4	0.000	0.000	2.626
C5	0.000	0.000	-2.626
H6	0.000	0.939	3.188
H7	0.000	-0.939	3.188
H8	0.939	0.000	-3.188
H9	-0.939	0.000	-3.188

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2953	1.2953	2.6256	2.6256	3.3233	3.3233	3.3233	3.3233
C2	1.2953		2.5906	1.3303	3.9208	2.1127	2.1127	4.5804	4.5804
C3	1.2953	2.5906		3.9208	1.3303	4.5804	4.5804	2.1127	2.1127
C4	2.6256	1.3303	3.9208		5.2511	1.0944	1.0944	5.8888	5.8888
C5	2.6256	3.9208	1.3303	5.2511		5.8888	5.8888	1.0944	1.0944
H6	3.3233	2.1127	4.5804	1.0944	5.8888		1.8778	6.5126	6.5126
H7	3.3233	2.1127	4.5804	1.0944	5.8888	1.8778		6.5126	6.5126
H8	3.3233	4.5804	2.1127	5.8888	1.0944	6.5126	6.5126		1.8778
H9	3.3233	4.5804	2.1127	5.8888	1.0944	6.5126	6.5126	1.8778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	H6	120.918
C2	C4	H7	120.918	C3	C5	H8	120.918
C3	C5	H9	120.918	H6	C4	H7	118.164
H8	C5	H9	118.164

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: CCD/aug-cc-pVDZ

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 C5H4 (pentatetraene)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)