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	hartrees
Energy at 0K	-306.455949
Energy at 298.15K	-306.462148
HF Energy	-306.455949
Nuclear repulsion energy	316.809018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3386	3069	0.00
2	A_g	3363	3049	0.00
3	A_g	3351	3038	0.00
4	A_g	1825	1654	0.00
5	A_g	1728	1567	0.00
6	A_g	1492	1353	0.00
7	A_g	1448	1312	0.00
8	A_g	1287	1166	0.00
9	A_g	1201	1089	0.00
10	A_g	1006	912	0.00
11	A_g	899	815	0.00
12	A_g	771	699	0.00
13	A_g	693	628	0.00
14	A_u	1064	965	2.29
15	A_u	997	904	31.04
16	A_u	823	746	113.14
17	A_u	562	509	11.23
18	A_u	319	290	3.27
19	A_u	191	173	8.95
20	B_g	1065	966	0.00
21	B_g	1013	918	0.00
22	B_g	874	792	0.00
23	B_g	732	663	0.00
24	B_g	589	534	0.00
25	B_u	3386	3069	24.00
26	B_u	3364	3049	27.10
27	B_u	3352	3039	10.18
28	B_u	1816	1646	17.62
29	B_u	1694	1536	34.40
30	B_u	1462	1325	17.28
31	B_u	1374	1245	16.18
32	B_u	1209	1095	25.38
33	B_u	1116	1012	28.12
34	B_u	998	905	0.01
35	B_u	907	822	11.60
36	B_u	477	432	4.04

Atom	x (Å)	y (Å)
C1	1.327	1.062
C2	2.135	-0.197
C3	1.327	-1.252
C4	-1.327	-1.062
C5	-2.135	0.197
C6	-1.327	1.252
C7	0.045	0.725
C8	-0.045	-0.725
H9	1.749	2.046
H10	3.204	-0.222
H11	1.617	-2.281
H12	-1.749	-2.046
H13	-3.204	0.222
H14	-1.617	2.281

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4959	2.3143	3.3996	3.5682	2.6613	1.3263	2.2524	1.0707	2.2738	3.3551	4.3731	4.6084	3.1869
C2	1.4959		1.3284	3.5682	4.2874	3.7531	2.2844	2.2420	2.2764	1.0696	2.1464	4.3012	5.3550	4.4965
C3	2.3143	1.3284		2.6613	3.7531	3.6495	2.3565	1.4698	3.3253	2.1410	1.0685	3.1771	4.7649	4.5992
C4	3.3996	3.5682	2.6613		1.4959	2.3143	2.2524	1.3263	4.3731	4.6084	3.1869	1.0707	2.2738	3.3551
C5	3.5682	4.2874	3.7531	1.4959		1.3284	2.2420	2.2844	4.3012	5.3550	4.4965	2.2764	1.0696	2.1464
C6	2.6613	3.7531	3.6495	2.3143	1.3284		1.4698	2.3565	3.1771	4.7649	4.5992	3.3253	2.1410	1.0685
C7	1.3263	2.2844	2.3565	2.2524	2.2420	1.4698		1.4518	2.1569	3.2981	3.3919	3.3005	3.2871	2.2767
C8	2.2524	2.2420	1.4698	1.3263	2.2844	2.3565	1.4518		3.3005	3.2871	2.2767	2.1569	3.2981	3.3919
H9	1.0707	2.2764	3.3253	4.3731	4.3012	3.1771	2.1569	3.3005		2.6944	4.3287	5.3836	5.2783	3.3747
H10	2.2738	1.0696	2.1410	4.6084	5.3550	4.7649	3.2981	3.2871	2.6944		2.5991	5.2783	6.4232	5.4321
H11	3.3551	2.1464	1.0685	3.1869	4.4965	4.5992	3.3919	2.2767	4.3287	2.5991		3.3747	5.4321	5.5919
H12	4.3731	4.3012	3.1771	1.0707	2.2764	3.3253	3.3005	2.1569	5.3836	5.2783	3.3747		2.6944	4.3287
H13	4.6084	5.3550	4.7649	2.2738	1.0696	2.1410	3.2871	3.2981	5.2783	6.4232	5.4321	2.6944		2.5991
H14	3.1869	4.4965	4.5992	3.3551	2.1464	1.0685	2.2767	3.3919	3.3747	5.4321	5.5919	4.3287	2.5991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.907	C1	C2	H10	123.971
C1	C7	C6	144.216	C1	C7	C8	108.257
C2	C1	C7	107.924	C2	C1	H9	124.134
C2	C3	C8	106.385	C2	C3	H11	126.809
C3	C2	H10	126.121	C3	C8	C4	144.216
C3	C8	C7	107.527	C4	C5	C6	109.907
C4	C5	H13	123.971	C4	C8	C7	108.257
C5	C4	C8	107.924	C5	C4	H12	124.134
C5	C6	C7	106.385	C5	C6	H14	126.809
C6	C5	H13	126.121	C6	C7	C8	107.527
C7	C1	H9	127.942	C7	C6	H14	126.806
C8	C3	H11	126.806	C8	C4	H12	127.942

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: HF/Def2TZVPP

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	-0.077
2	C	0.083
3	C	-0.369
4	C	-0.077
5	C	0.083
6	C	-0.369
7	C	0.053
8	C	0.053
9	H	0.105
10	H	0.110
11	H	0.096
12	H	0.105
13	H	0.110
14	H	0.096

	x	y	z
x	18.060	1.598	0.000
y	1.598	12.403	0.000
z	0.000	0.000	7.192

<r²>	215.677
(<r²>)^1/2	14.686

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)