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	hartrees
Energy at 0K	-191.544022
Energy at 298.15K	-191.545108
HF Energy	-191.544022
Nuclear repulsion energy	122.571928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	2998	0.00
2	A₁	2085	1899	0.00
3	A₁	1541	1403	0.00
4	A₁	798	727	0.00
5	B₁	737	671	0.00
6	B₂	3291	2997	1.50
7	B₂	2398	2184	370.99
8	B₂	1630	1484	16.12
9	B₂	1408	1282	21.63
10	E	3384	3081	0.47
10	E	3384	3081	0.47
11	E	1082	985	0.82
11	E	1082	985	0.82
12	E	987	899	57.24
12	E	987	899	57.24
13	E	449	409	0.72
13	E	449	409	0.72
14	E	258	235	2.52
14	E	258	235	2.52
15	E	92	84	3.79
15	E	92	84	3.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.274
C3	0.000	0.000	-1.274
C4	0.000	0.000	2.580
C5	0.000	0.000	-2.580
H6	0.000	0.928	3.134
H7	0.000	-0.928	3.134
H8	0.928	0.000	-3.134
H9	-0.928	0.000	-3.134

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2743	1.2743	2.5796	2.5796	3.2685	3.2685	3.2685	3.2685
C2	1.2743		2.5485	1.3053	3.8538	2.0784	2.0784	4.5049	4.5049
C3	1.2743	2.5485		3.8538	1.3053	4.5049	4.5049	2.0784	2.0784
C4	2.5796	1.3053	3.8538		5.1592	1.0810	1.0810	5.7885	5.7885
C5	2.5796	3.8538	1.3053	5.1592		5.7885	5.7885	1.0810	1.0810
H6	3.2685	2.0784	4.5049	1.0810	5.7885		1.8560	6.4040	6.4040
H7	3.2685	2.0784	4.5049	1.0810	5.7885	1.8560		6.4040	6.4040
H8	3.2685	4.5049	2.0784	5.7885	1.0810	6.4040	6.4040		1.8560
H9	3.2685	4.5049	2.0784	5.7885	1.0810	6.4040	6.4040	1.8560

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	120.857
C2	C4	H7	120.857	C3	C5	H8	120.857
C3	C5	H9	120.857	H6	C4	H7	118.286
H8	C5	H9	118.286

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: HF/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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Number	Element	Mulliken
1	C	1.377
2	C	-0.968
3	C	-0.968
4	C	0.559
5	C	0.559
6	H	-0.140
7	H	-0.140
8	H	-0.140
9	H	-0.140

<r²>	159.306
(<r²>)^1/2	12.622

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)