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	hartrees
Energy at 0K	-193.957354
Energy at 298.15K	-193.963789
HF Energy	-193.957354
Nuclear repulsion energy	163.460160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3138	3028	0.00
2	A₁'	1512	1459	0.00
3	A₁'	1177	1136	0.00
4	A₁'	926	894	0.00
5	A₁"	906	874	0.00
6	A₂'	3231	3118	0.00
7	A₂'	943	910	0.00
8	A₂"	1106	1068	19.25
9	A₂"	637	615	126.21
10	E'	3233	3119	8.20
10	E'	3233	3119	8.20
11	E'	3135	3025	20.46
11	E'	3135	3025	20.46
12	E'	1460	1409	2.72
12	E'	1460	1409	2.71
13	E'	1231	1188	1.57
13	E'	1231	1188	1.57
14	E'	1099	1060	0.97
14	E'	1099	1060	0.97
15	E'	525	507	0.12
15	E'	525	507	0.12
16	E"	1149	1109	0.00
16	E"	1149	1109	0.00
17	E"	1059	1022	0.00
17	E"	1059	1022	0.00
18	E"	747	721	0.00
18	E"	747	721	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.296	0.000
C2	0.000	0.000	0.788
C3	1.123	-0.648	0.000
C4	-1.123	-0.648	0.000
C5	0.000	0.000	-0.788
H6	0.923	1.883	0.000
H7	-0.923	1.883	0.000
H8	1.169	-1.741	0.000
H9	2.092	-0.142	0.000
H10	-2.092	-0.142	0.000
H11	-1.169	-1.741	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5171	2.2450	2.2450	1.5171	1.0936	1.0936	3.2540	2.5384	2.5384	3.2540
C2	1.5171		1.5171	1.5171	1.5768	2.2400	2.2400	2.2400	2.2400	2.2400	2.2400
C3	2.2450	1.5171		2.2450	1.5171	2.5384	3.2540	1.0936	1.0936	3.2540	2.5384
C4	2.2450	1.5171	2.2450		1.5171	3.2540	2.5384	2.5384	3.2540	1.0936	1.0936
C5	1.5171	1.5768	1.5171	1.5171		2.2400	2.2400	2.2400	2.2400	2.2400	2.2400
H6	1.0936	2.2400	2.5384	3.2540	2.2400		1.8463	3.6316	2.3375	3.6316	4.1838
H7	1.0936	2.2400	3.2540	2.5384	2.2400	1.8463		4.1838	3.6316	2.3375	3.6316
H8	3.2540	2.2400	1.0936	2.5384	2.2400	3.6316	4.1838		1.8463	3.6316	2.3375
H9	2.5384	2.2400	1.0936	3.2540	2.2400	2.3375	3.6316	1.8463		4.1838	3.6316
H10	2.5384	2.2400	3.2540	1.0936	2.2400	3.6316	2.3375	3.6316	4.1838		1.8463
H11	3.2540	2.2400	2.5384	1.0936	2.2400	4.1838	3.6316	2.3375	3.6316	1.8463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.446	C1	C2	C4	95.446
C1	C2	C5	58.689	C1	C5	C2	58.689
C1	C5	C3	95.446	C1	C5	C4	95.446
C2	C1	C5	62.621	C2	C1	H6	117.262
C2	C1	H7	117.262	C2	C3	C5	62.621
C2	C3	H8	117.262	C2	C3	H9	117.262
C2	C4	C5	62.621	C2	C4	H10	117.262
C2	C4	H11	117.262	C3	C2	C4	95.446
C3	C2	C5	58.689	C3	C5	C4	95.446
C4	C2	C5	58.689	C5	C1	H6	117.262
C5	C1	H7	117.262	C5	C3	H8	117.262
C5	C3	H9	117.262	C5	C4	H10	117.262
C5	C4	H11	117.262	H6	C1	H7	115.156
H8	C3	H9	115.156	H10	C4	H11	115.156

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3PW91/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	0.008
2	C	-0.162
3	C	0.008
4	C	0.008
5	C	-0.162
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>	82.967
(<r²>)^1/2	9.109

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)