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	hartrees
Energy at 0K	-191.303550
Energy at 298.15K
HF Energy	-191.192471
Nuclear repulsion energy	159.679193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3422	3422	0.00
2	A₁'	1679	1679	0.00
3	A₁'	1173	1173	0.00
4	A₁'	950	950	0.00
5	A₁"	1043	1043	0.00
6	A₂'	3568	3568	0.00
7	A₂'	1009	1009	0.00
8	A₂"	1271	1271	12.63
9	A₂"	709	709	61.22
10	E'	3571	3571	0.19
10	E'	3571	3571	0.19
11	E'	3420	3420	0.83
11	E'	3420	3420	0.83
12	E'	1642	1642	0.20
12	E'	1642	1642	0.20
13	E'	1294	1294	0.29
13	E'	1294	1294	0.29
14	E'	1157	1157	3.42
14	E'	1157	1157	3.42
15	E'	553	553	0.18
15	E'	553	553	0.18
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	-0.652	0.000
C4	-1.128	-0.652	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	2.2569	2.2569	1.5615	1.0985	1.0985	3.2735	2.5602	2.5602	3.2735
C2	1.5615		1.5615	1.5615	1.7209	2.2807	2.2807	2.2807	2.2807	2.2807	2.2807
C3	2.2569	1.5615		2.2569	1.5615	2.5602	3.2735	1.0985	1.0985	3.2735	2.5602
C4	2.2569	1.5615	2.2569		1.5615	3.2735	2.5602	2.5602	3.2735	1.0985	1.0985
C5	1.5615	1.7209	1.5615	1.5615		2.2807	2.2807	2.2807	2.2807	2.2807	2.2807
H6	1.0985	2.2807	2.5602	3.2735	2.2807		1.8439	3.6584	2.3695	3.6584	4.2134
H7	1.0985	2.2807	3.2735	2.5602	2.2807	1.8439		4.2134	3.6584	2.3695	3.6584
H8	3.2735	2.2807	1.0985	2.5602	2.2807	3.6584	4.2134		1.8439	3.6584	2.3695
H9	2.5602	2.2807	1.0985	3.2735	2.2807	2.3695	3.6584	1.8439		4.2134	3.6584
H10	2.5602	2.2807	3.2735	1.0985	2.2807	3.6584	2.3695	3.6584	4.2134		1.8439
H11	3.2735	2.2807	2.5602	1.0985	2.2807	4.2134	3.6584	2.3695	3.6584	1.8439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	92.552	C1	C2	C4	92.552
C1	C2	C5	56.561	C1	C5	C2	56.561
C1	C5	C3	92.552	C1	C5	C4	92.552
C2	C1	C5	66.877	C2	C1	H6	116.984
C2	C1	H7	116.984	C2	C3	C5	66.877
C2	C3	H8	116.984	C2	C3	H9	116.984
C2	C4	C5	66.877	C2	C4	H10	116.984
C2	C4	H11	116.984	C3	C2	C4	92.552
C3	C2	C5	56.561	C3	C5	C4	92.552
C4	C2	C5	56.561	C5	C1	H6	116.984
C5	C1	H7	116.984	C5	C3	H8	116.984
C5	C3	H9	116.984	C5	C4	H10	116.984
C5	C4	H11	116.984	H6	C1	H7	114.122
H8	C3	H9	114.122	H10	C4	H11	114.122

All results from a given calculation for C₅H₆ (Propellane)

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

States and conformations

All results from a given calculation for C₅H₆ (Propellane)