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	hartrees
Energy at 0K	-191.303563
Energy at 298.15K	-191.309911
HF Energy	-191.192482
Nuclear repulsion energy	159.680100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3423	3423	0.00
2	A₁'	1680	1680	0.00
3	A₁'	1173	1173	0.00
4	A₁'	950	950	0.00
5	A₁"	1044	1044	0.00
6	A₂'	3569	3569	0.00
7	A₂'	1009	1009	0.00
8	A₂"	1271	1271	12.64
9	A₂"	709	709	61.22
10	E'	3572	3572	0.19
10	E'	3572	3572	0.19
11	E'	3421	3421	0.83
11	E'	3421	3421	0.83
12	E'	1642	1642	0.20
12	E'	1642	1642	0.20
13	E'	1294	1294	0.28
13	E'	1294	1294	0.29
14	E'	1158	1158	3.41
14	E'	1158	1158	3.41
15	E'	555	555	0.19
15	E'	555	555	0.19
16	E"	1250	1250	0.00
16	E"	1250	1250	0.00
17	E"	1201	1201	0.00
17	E"	1201	1201	0.00
18	E"	843	843	0.00
18	E"	843	843	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.303	0.000
C2	0.000	0.000	0.860
C3	1.128	-0.651	0.000
C4	-1.128	-0.651	0.000
C5	0.000	0.000	-0.860
H6	0.922	1.900	0.000
H7	-0.922	1.900	0.000
H8	1.185	-1.749	0.000
H9	2.107	-0.152	0.000
H10	-2.107	-0.152	0.000
H11	-1.185	-1.749	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5615	2.2568	2.2568	1.5615	1.0985	1.0985	3.2735	2.5601	2.5601	3.2735
C2	1.5615		1.5615	1.5615	1.7209	2.2806	2.2806	2.2806	2.2806	2.2806	2.2806
C3	2.2568	1.5615		2.2568	1.5615	2.5601	3.2735	1.0985	1.0985	3.2735	2.5601
C4	2.2568	1.5615	2.2568		1.5615	3.2735	2.5601	2.5601	3.2735	1.0985	1.0985
C5	1.5615	1.7209	1.5615	1.5615		2.2806	2.2806	2.2806	2.2806	2.2806	2.2806
H6	1.0985	2.2806	2.5601	3.2735	2.2806		1.8440	3.6583	2.3693	3.6583	4.2133
H7	1.0985	2.2806	3.2735	2.5601	2.2806	1.8440		4.2133	3.6583	2.3693	3.6583
H8	3.2735	2.2806	1.0985	2.5601	2.2806	3.6583	4.2133		1.8440	3.6583	2.3693
H9	2.5601	2.2806	1.0985	3.2735	2.2806	2.3693	3.6583	1.8440		4.2133	3.6583
H10	2.5601	2.2806	3.2735	1.0985	2.2806	3.6583	2.3693	3.6583	4.2133		1.8440
H11	3.2735	2.2806	2.5601	1.0985	2.2806	4.2133	3.6583	2.3693	3.6583	1.8440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	92.551	C1	C2	C4	92.551
C1	C2	C5	56.561	C1	C5	C2	56.561
C1	C5	C3	92.551	C1	C5	C4	92.551
C2	C1	C5	66.879	C2	C1	H6	116.981
C2	C1	H7	116.981	C2	C3	C5	66.879
C2	C3	H8	116.981	C2	C3	H9	116.981
C2	C4	C5	66.879	C2	C4	H10	116.981
C2	C4	H11	116.981	C3	C2	C4	92.551
C3	C2	C5	56.560	C3	C5	C4	92.551
C4	C2	C5	56.560	C5	C1	H6	116.981
C5	C1	H7	116.981	C5	C3	H8	116.981
C5	C3	H9	116.981	C5	C4	H10	116.981
C5	C4	H11	116.981	H6	C1	H7	114.130
H8	C3	H9	114.130	H10	C4	H11	114.130

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B2PLYP=FULL/STO-3G

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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All results from a given calculation for C5H6 (Propellane)

using model chemistry: B2PLYP=FULL/STO-3G

States and conformations

All results from a given calculation for C₅H₆ (Propellane)