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	hartrees
Energy at 0K	-192.707400
Energy at 298.15K	-192.708974
HF Energy	-192.707400
Nuclear repulsion energy	122.184131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3014	0.00
2	A₁	1997	1895	0.00
3	A₁	1456	1382	0.00
4	A₁	768	729	0.00
5	B₁	700	665	0.00
6	B₂	3174	3013	1.91
7	B₂	2276	2161	153.63
8	B₂	1545	1466	10.64
9	B₂	1348	1280	7.73
10	E	3253	3088	1.32
10	E	3253	3088	1.32
11	E	1018	966	0.37
11	E	1018	966	0.37
12	E	857	814	61.06
12	E	857	814	61.06
13	E	583	553	0.04
13	E	583	553	0.04
14	E	354	336	0.17
14	E	354	336	0.17
15	E	159	151	2.92
15	E	159	151	2.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.277
C3	0.000	0.000	-1.277
C4	0.000	0.000	2.587
C5	0.000	0.000	-2.587
H6	0.000	0.927	3.153
H7	0.000	-0.927	3.153
H8	0.927	0.000	-3.153
H9	-0.927	0.000	-3.153

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2770	1.2770	2.5866	2.5866	3.2862	3.2862	3.2862	3.2862
C2	1.2770		2.5540	1.3096	3.8636	2.0922	2.0922	4.5257	4.5257
C3	1.2770	2.5540		3.8636	1.3096	4.5257	4.5257	2.0922	2.0922
C4	2.5866	1.3096	3.8636		5.1732	1.0859	1.0859	5.8138	5.8138
C5	2.5866	3.8636	1.3096	5.1732		5.8138	5.8138	1.0859	1.0859
H6	3.2862	2.0922	4.5257	1.0859	5.8138		1.8532	6.4404	6.4404
H7	3.2862	2.0922	4.5257	1.0859	5.8138	1.8532		6.4404	6.4404
H8	3.2862	4.5257	2.0922	5.8138	1.0859	6.4404	6.4404		1.8532
H9	3.2862	4.5257	2.0922	5.8138	1.0859	6.4404	6.4404	1.8532

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	121.431
C2	C4	H7	121.431	C3	C5	H8	121.431
C3	C5	H9	121.431	H6	C4	H7	117.139
H8	C5	H9	117.139

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B1B95/6-31G*

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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Number	Element	Mulliken
1	C	0.618
2	C	-0.101
3	C	-0.101
4	C	-0.601
5	C	-0.601
6	H	0.196
7	H	0.196
8	H	0.196
9	H	0.196

<r²>	159.491
(<r²>)^1/2	12.629

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)