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	hartrees
Energy at 0K	-193.810581
Energy at 298.15K	-193.817051
HF Energy	-193.810581
Nuclear repulsion energy	163.808193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3151	3031	0.00
2	A₁'	1516	1458	0.00
3	A₁'	1193	1147	0.00
4	A₁'	938	902	0.00
5	A₁"	910	875	0.00
6	A₂'	3246	3122	0.00
7	A₂'	945	909	0.00
8	A₂"	1109	1067	18.72
9	A₂"	649	624	129.89
10	E'	3247	3123	7.57
10	E'	3247	3123	7.57
11	E'	3148	3028	19.05
11	E'	3148	3028	19.04
12	E'	1462	1407	2.89
12	E'	1462	1407	2.90
13	E'	1245	1198	2.06
13	E'	1245	1198	2.06
14	E'	1105	1063	0.89
14	E'	1105	1063	0.89
15	E'	529	508	0.13
15	E'	529	508	0.13
16	E"	1159	1115	0.00
16	E"	1159	1115	0.00
17	E"	1061	1021	0.00
17	E"	1061	1021	0.00
18	E"	762	733	0.00
18	E"	762	733	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.294	0.000
C2	0.000	0.000	0.785
C3	1.120	-0.647	0.000
C4	-1.120	-0.647	0.000
C5	0.000	0.000	-0.785
H6	0.924	1.879	0.000
H7	-0.924	1.879	0.000
H8	1.165	-1.739	0.000
H9	2.089	-0.140	0.000
H10	-2.089	-0.140	0.000
H11	-1.165	-1.739	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5134	2.2408	2.2408	1.5134	1.0932	1.0932	3.2491	2.5333	2.5333	3.2491
C2	1.5134		1.5134	1.5134	1.5705	2.2359	2.2359	2.2359	2.2359	2.2359	2.2359
C3	2.2408	1.5134		2.2408	1.5134	2.5333	3.2491	1.0932	1.0932	3.2491	2.5333
C4	2.2408	1.5134	2.2408		1.5134	3.2491	2.5333	2.5333	3.2491	1.0932	1.0932
C5	1.5134	1.5705	1.5134	1.5134		2.2359	2.2359	2.2359	2.2359	2.2359	2.2359
H6	1.0932	2.2359	2.5333	3.2491	2.2359		1.8471	3.6260	2.3305	3.6260	4.1776
H7	1.0932	2.2359	3.2491	2.5333	2.2359	1.8471		4.1776	3.6260	2.3305	3.6260
H8	3.2491	2.2359	1.0932	2.5333	2.2359	3.6260	4.1776		1.8471	3.6260	2.3305
H9	2.5333	2.2359	1.0932	3.2491	2.2359	2.3305	3.6260	1.8471		4.1776	3.6260
H10	2.5333	2.2359	3.2491	1.0932	2.2359	3.6260	2.3305	3.6260	4.1776		1.8471
H11	3.2491	2.2359	2.5333	1.0932	2.2359	4.1776	3.6260	2.3305	3.6260	1.8471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.519	C1	C2	C4	95.519
C1	C2	C5	58.744	C1	C5	C2	58.744
C1	C5	C3	95.519	C1	C5	C4	95.519
C2	C1	C5	62.511	C2	C1	H6	117.222
C2	C1	H7	117.222	C2	C3	C5	62.511
C2	C3	H8	117.222	C2	C3	H9	117.222
C2	C4	C5	62.511	C2	C4	H10	117.222
C2	C4	H11	117.222	C3	C2	C4	95.519
C3	C2	C5	58.744	C3	C5	C4	95.519
C4	C2	C5	58.744	C5	C1	H6	117.222
C5	C1	H7	117.222	C5	C3	H8	117.222
C5	C3	H9	117.222	C5	C4	H10	117.222
C5	C4	H11	117.222	H6	C1	H7	115.298
H8	C3	H9	115.298	H10	C4	H11	115.298

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: HSEh1PBE/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	0.010
2	C	-0.164
3	C	0.010
4	C	0.010
5	C	-0.164
6	H	0.050
7	H	0.050
8	H	0.050
9	H	0.050
10	H	0.050
11	H	0.050

<r²>	82.760
(<r²>)^1/2	9.097

All results from a given calculation for C5H6 (Propellane)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)