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	hartrees
Energy at 0K	-231.360632
Energy at 298.15K	-231.367377
HF Energy	-230.514075
Nuclear repulsion energy	220.327727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3297	3103	0.00
2	A₁'	1348	1269	0.00
3	A₁'	1148	1081	0.00
4	A₁'	973	916	0.00
5	A₁"	1019	959	0.00
6	A₁"	662	623	0.00
7	A₂'	1044	983	0.00
8	A₂"	3287	3094	44.72
9	A₂"	1399	1317	0.04
10	A₂"	995	937	0.95
11	E'	3281	3089	24.20
11	E'	3281	3089	24.20
12	E'	1312	1235	7.32
12	E'	1312	1235	7.32
13	E'	982	925	0.04
13	E'	982	925	0.04
14	E'	875	823	0.02
14	E'	875	823	0.02
15	E'	851	801	44.17
15	E'	851	801	44.17
16	E"	3269	3078	0.00
16	E"	3269	3078	0.00
17	E"	1209	1138	0.00
17	E"	1209	1138	0.00
18	E"	1054	992	0.00
18	E"	1054	992	0.00
19	E"	795	749	0.00
19	E"	795	749	0.00
20	E"	706	665	0.00
20	E"	706	665	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.878	0.778
C2	-0.761	-0.439	0.778
C3	0.761	-0.439	0.778
C4	0.000	0.878	-0.778
C5	0.761	-0.439	-0.778
C6	-0.761	-0.439	-0.778
H7	0.000	1.673	1.509
H8	-1.449	-0.836	1.509
H9	1.449	-0.836	1.509
H10	0.000	1.673	-1.509
H11	1.449	-0.836	-1.509
H12	-1.449	-0.836	-1.509

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5214	1.5214	1.5556	2.1759	2.1759	1.0796	2.3608	2.3608	2.4208	3.2044	3.2044
C2	1.5214		1.5214	2.1759	2.1759	1.5556	2.3608	1.0796	2.3608	3.2044	3.2044	2.4208
C3	1.5214	1.5214		2.1759	1.5556	2.1759	2.3608	2.3608	1.0796	3.2044	2.4208	3.2044
C4	1.5556	2.1759	2.1759		1.5214	1.5214	2.4208	3.2044	3.2044	1.0796	2.3608	2.3608
C5	2.1759	2.1759	1.5556	1.5214		1.5214	3.2044	3.2044	2.4208	2.3608	1.0796	2.3608
C6	2.1759	1.5556	2.1759	1.5214	1.5214		3.2044	2.4208	3.2044	2.3608	2.3608	1.0796
H7	1.0796	2.3608	2.3608	2.4208	3.2044	3.2044		2.8971	2.8971	3.0180	4.1835	4.1835
H8	2.3608	1.0796	2.3608	3.2044	3.2044	2.4208	2.8971		2.8971	4.1835	4.1835	3.0180
H9	2.3608	2.3608	1.0796	3.2044	2.4208	3.2044	2.8971	2.8971		4.1835	3.0180	4.1835
H10	2.4208	3.2044	3.2044	1.0796	2.3608	2.3608	3.0180	4.1835	4.1835		2.8971	2.8971
H11	3.2044	3.2044	2.4208	2.3608	1.0796	2.3608	4.1835	4.1835	3.0180	2.8971		2.8971
H12	3.2044	2.4208	3.2044	2.3608	2.3608	1.0796	4.1835	3.0180	4.1835	2.8971	2.8971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.580	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.580
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.631	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.580
C2	C3	C5	90.000	C2	C3	H9	129.580
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.631	C3	C1	C4	90.000
C3	C1	H7	129.580	C3	C2	C6	90.000
C3	C2	H8	129.580	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.631
C4	C1	H7	132.631	C4	C5	C6	60.000
C4	C5	H11	129.580	C4	C6	H12	129.580
C5	C3	H9	132.631	C5	C4	C6	60.000
C5	C4	H10	129.580	C5	C6	H12	129.580
C6	C2	H8	132.631	C6	C4	C5	60.000
C6	C4	H10	129.580	C6	C5	H11	129.580

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: QCISD/6-31G**

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 C6H6 (Prismane)

using model chemistry: QCISD/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)