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	hartrees
Energy at 0K	-308.360320
Energy at 298.15K	-308.366033
HF Energy	-308.360320
Nuclear repulsion energy	315.962868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3260	3118	0.00
2	A_g	3240	3099	0.00
3	A_g	3230	3090	0.00
4	A_g	1699	1625	0.00
5	A_g	1599	1529	0.00
6	A_g	1394	1333	0.00
7	A_g	1333	1275	0.00
8	A_g	1198	1146	0.00
9	A_g	1105	1057	0.00
10	A_g	958	916	0.00
11	A_g	857	820	0.00
12	A_g	721	690	0.00
13	A_g	661	632	0.00
14	A_u	950	909	3.13
15	A_u	892	854	20.43
16	A_u	726	694	102.92
17	A_u	514	492	10.46
18	A_u	295	283	2.83
19	A_u	142	136	7.97
20	B_g	948	907	0.00
21	B_g	914	875	0.00
22	B_g	794	759	0.00
23	B_g	664	635	0.00
24	B_g	549	526	0.00
25	B_u	3260	3118	19.86
26	B_u	3240	3100	18.13
27	B_u	3231	3091	6.96
28	B_u	1695	1621	37.99
29	B_u	1578	1509	26.38
30	B_u	1344	1286	17.50
31	B_u	1274	1219	16.52
32	B_u	1121	1072	42.98
33	B_u	1053	1007	12.65
34	B_u	947	906	2.62
35	B_u	853	816	9.48
36	B_u	443	423	3.97

Atom	x (Å)	y (Å)
C1	1.334	1.074
C2	2.149	-0.174
C3	1.334	-1.243
C4	-1.334	-1.074
C5	-2.149	0.174
C6	-1.334	1.243
C7	0.039	0.724
C8	-0.039	-0.724
H9	1.754	2.069
H10	3.227	-0.193
H11	1.630	-2.279
H12	-1.754	-2.069
H13	-3.227	0.193
H14	-1.630	2.279

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4902	2.3164	3.4257	3.5972	2.6742	1.3419	2.2626	1.0799	2.2772	3.3655	4.4062	4.6458	3.2001
C2	1.4902		1.3431	3.5972	4.3111	3.7601	2.2931	2.2555	2.2777	1.0787	2.1673	4.3380	5.3880	4.5051
C3	2.3164	1.3431		2.6742	3.7601	3.6468	2.3553	1.4678	3.3380	2.1643	1.0775	3.1969	4.7819	4.6031
C4	3.4257	3.5972	2.6742		1.4902	2.3164	2.2626	1.3419	4.4062	4.6458	3.2001	1.0799	2.2772	3.3655
C5	3.5972	4.3111	3.7601	1.4902		1.3431	2.2555	2.2931	4.3380	5.3880	4.5051	2.2777	1.0787	2.1673
C6	2.6742	3.7601	3.6468	2.3164	1.3431		1.4678	2.3553	3.1969	4.7819	4.6031	3.3380	2.1643	1.0775
C7	1.3419	2.2931	2.3553	2.2626	2.2555	1.4678		1.4509	2.1792	3.3174	3.3986	3.3191	3.3089	2.2807
C8	2.2626	2.2555	1.4678	1.3419	2.2931	2.3553	1.4509		3.3191	3.3089	2.2807	2.1792	3.3174	3.3986
H9	1.0799	2.2777	3.3380	4.4062	4.3380	3.1969	2.1792	3.3191		2.6990	4.3494	5.4246	5.3226	3.3905
H10	2.2772	1.0787	2.1643	4.6458	5.3880	4.7819	3.3174	3.3089	2.6990		2.6272	5.3226	6.4655	5.4497
H11	3.3655	2.1673	1.0775	3.2001	4.5051	4.6031	3.3986	2.2807	4.3494	2.6272		3.3905	5.4497	5.6035
H12	4.4062	4.3380	3.1969	1.0799	2.2777	3.3380	3.3191	2.1792	5.4246	5.3226	3.3905		2.6990	4.3494
H13	4.6458	5.3880	4.7819	2.2772	1.0787	2.1643	3.3089	3.3174	5.3226	6.4655	5.4497	2.6990		2.6272
H14	3.2001	4.5051	4.6031	3.3655	2.1673	1.0775	2.2807	3.3986	3.3905	5.4497	5.6035	4.3494	2.6272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.577	C1	C2	H10	124.081
C1	C7	C6	144.233	C1	C7	C8	108.167
C2	C1	C7	108.018	C2	C1	H9	124.035
C2	C3	C8	106.637	C2	C3	H11	126.763
C3	C2	H10	126.342	C3	C8	C4	144.233
C3	C8	C7	107.600	C4	C5	C6	109.577
C4	C5	H13	124.081	C4	C8	C7	108.167
C5	C4	C8	108.018	C5	C4	H12	124.035
C5	C6	C7	106.637	C5	C6	H14	126.763
C6	C5	H13	126.342	C6	C7	C8	107.600
C7	C1	H9	127.947	C7	C6	H14	126.600
C8	C3	H11	126.600	C8	C4	H12	127.947

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: wB97X-D/aug-cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.988
2	C	-0.375
3	C	-0.783
4	C	-0.988
5	C	-0.375
6	C	-0.783
7	C	0.794
8	C	0.794
9	H	0.325
10	H	0.688
11	H	0.339
12	H	0.325
13	H	0.688
14	H	0.339

	x	y	z
x	18.979	0.967	0.000
y	0.967	13.319	0.000
z	0.000	0.000	8.082

<r²>	216.392
(<r²>)^1/2	14.710

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)