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	hartrees
Energy at 0K	-192.707481
Energy at 298.15K	-192.714133
HF Energy	-192.707481
Nuclear repulsion energy	164.568661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3297	2994	0.00
2	A₁'	1649	1497	0.00
3	A₁'	1247	1132	0.00
4	A₁'	998	906	0.00
5	A₁"	984	894	0.00
6	A₂'	3379	3068	0.00
7	A₂'	1024	930	0.00
8	A₂"	1222	1110	14.13
9	A₂"	615	559	198.61
10	E'	3384	3073	11.33
10	E'	3384	3073	11.33
11	E'	3289	2987	27.46
11	E'	3289	2987	27.46
12	E'	1601	1454	1.14
12	E'	1601	1454	1.14
13	E'	1335	1212	2.38
13	E'	1335	1212	2.38
14	E'	1184	1075	2.07
14	E'	1184	1075	2.07
15	E'	566	514	0.23
15	E'	566	514	0.23
16	E"	1249	1134	0.00
16	E"	1249	1134	0.00
17	E"	1172	1064	0.00
17	E"	1172	1064	0.00
18	E"	768	698	0.00
18	E"	768	698	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.293	0.000
C2	0.000	0.000	0.776
C3	1.119	-0.646	0.000
C4	-1.119	-0.646	0.000
C5	0.000	0.000	-0.776
H6	0.913	1.875	0.000
H7	-0.913	1.875	0.000
H8	1.168	-1.728	0.000
H9	2.080	-0.147	0.000
H10	-2.080	-0.147	0.000
H11	-1.168	-1.728	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5075	2.2387	2.2387	1.5075	1.0827	1.0827	3.2382	2.5299	2.5299	3.2382
C2	1.5075		1.5075	1.5075	1.5518	2.2251	2.2251	2.2251	2.2251	2.2251	2.2251
C3	2.2387	1.5075		2.2387	1.5075	2.5299	3.2382	1.0827	1.0827	3.2382	2.5299
C4	2.2387	1.5075	2.2387		1.5075	3.2382	2.5299	2.5299	3.2382	1.0827	1.0827
C5	1.5075	1.5518	1.5075	1.5075		2.2251	2.2251	2.2251	2.2251	2.2251	2.2251
H6	1.0827	2.2251	2.5299	3.2382	2.2251		1.8250	3.6120	2.3354	3.6120	4.1604
H7	1.0827	2.2251	3.2382	2.5299	2.2251	1.8250		4.1604	3.6120	2.3354	3.6120
H8	3.2382	2.2251	1.0827	2.5299	2.2251	3.6120	4.1604		1.8250	3.6120	2.3354
H9	2.5299	2.2251	1.0827	3.2382	2.2251	2.3354	3.6120	1.8250		4.1604	3.6120
H10	2.5299	2.2251	3.2382	1.0827	2.2251	3.6120	2.3354	3.6120	4.1604		1.8250
H11	3.2382	2.2251	2.5299	1.0827	2.2251	4.1604	3.6120	2.3354	3.6120	1.8250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.891	C1	C2	C4	95.891
C1	C2	C5	59.023	C1	C5	C2	59.023
C1	C5	C3	95.891	C1	C5	C4	95.891
C2	C1	C5	61.955	C2	C1	H6	117.478
C2	C1	H7	117.478	C2	C3	C5	61.955
C2	C3	H8	117.478	C2	C3	H9	117.478
C2	C4	C5	61.955	C2	C4	H10	117.478
C2	C4	H11	117.478	C3	C2	C4	95.891
C3	C2	C5	59.023	C3	C5	C4	95.891
C4	C2	C5	59.023	C5	C1	H6	117.478
C5	C1	H7	117.478	C5	C3	H8	117.478
C5	C3	H9	117.478	C5	C4	H10	117.478
C5	C4	H11	117.478	H6	C1	H7	114.882
H8	C3	H9	114.882	H10	C4	H11	114.882

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: HF/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	0.050
2	C	-0.227
3	C	0.050
4	C	0.050
5	C	-0.227
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>	82.578
(<r²>)^1/2	9.087

All results from a given calculation for C5H6 (Propellane)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)