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	hartrees
Energy at 0K	-229.675157
Energy at 298.15K	-229.682001
HF Energy	-229.198599
Nuclear repulsion energy	217.177119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3361	3131	0.00
2	A₁'	1293	1204	0.00
3	A₁'	1135	1057	0.00
4	A₁'	974	908	0.00
5	A₁"	1106	1031	0.00
6	A₁"	669	623	0.00
7	A₂'	1131	1054	0.00
8	A₂"	3342	3113	30.27
9	A₂"	1348	1256	0.02
10	A₂"	974	907	3.30
11	E'	3334	3106	12.14
11	E'	3334	3106	12.14
12	E'	1307	1218	16.75
12	E'	1307	1218	16.75
13	E'	1027	957	4.46
13	E'	1027	957	4.46
14	E'	861	802	13.00
14	E'	861	802	13.00
15	E'	844	786	42.43
15	E'	844	786	42.43
16	E"	3322	3095	0.00
16	E"	3322	3095	0.00
17	E"	1227	1143	0.00
17	E"	1227	1143	0.00
18	E"	1100	1025	0.00
18	E"	1100	1025	0.00
19	E"	811	756	0.00
19	E"	811	756	0.00
20	E"	749	698	0.00
20	E"	749	698	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.895	0.790
C2	-0.775	-0.448	0.790
C3	0.775	-0.448	0.790
C4	0.000	0.895	-0.790
C5	0.775	-0.448	-0.790
C6	-0.775	-0.448	-0.790
H7	0.000	1.698	1.503
H8	-1.471	-0.849	1.503
H9	1.471	-0.849	1.503
H10	0.000	1.698	-1.503
H11	1.471	-0.849	-1.503
H12	-1.471	-0.849	-1.503

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5502	1.5502	1.5807	2.2140	2.2140	1.0737	2.3901	2.3901	2.4299	3.2349	3.2349
C2	1.5502		1.5502	2.2140	2.2140	1.5807	2.3901	1.0737	2.3901	3.2349	3.2349	2.4299
C3	1.5502	1.5502		2.2140	1.5807	2.2140	2.3901	2.3901	1.0737	3.2349	2.4299	3.2349
C4	1.5807	2.2140	2.2140		1.5502	1.5502	2.4299	3.2349	3.2349	1.0737	2.3901	2.3901
C5	2.2140	2.2140	1.5807	1.5502		1.5502	3.2349	3.2349	2.4299	2.3901	1.0737	2.3901
C6	2.2140	1.5807	2.2140	1.5502	1.5502		3.2349	2.4299	3.2349	2.3901	2.3901	1.0737
H7	1.0737	2.3901	2.3901	2.4299	3.2349	3.2349		2.9414	2.9414	3.0060	4.2057	4.2057
H8	2.3901	1.0737	2.3901	3.2349	3.2349	2.4299	2.9414		2.9414	4.2057	4.2057	3.0060
H9	2.3901	2.3901	1.0737	3.2349	2.4299	3.2349	2.9414	2.9414		4.2057	3.0060	4.2057
H10	2.4299	3.2349	3.2349	1.0737	2.3901	2.3901	3.0060	4.2057	4.2057		2.9414	2.9414
H11	3.2349	3.2349	2.4299	2.3901	1.0737	2.3901	4.2057	4.2057	3.0060	2.9414		2.9414
H12	3.2349	2.4299	3.2349	2.3901	2.3901	1.0737	4.2057	3.0060	4.2057	2.9414	2.9414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	130.376	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	130.376
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	131.581	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	130.376
C2	C3	C5	90.000	C2	C3	H9	130.376
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	131.581	C3	C1	C4	90.000
C3	C1	H7	130.376	C3	C2	C6	90.000
C3	C2	H8	130.376	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	131.581
C4	C1	H7	131.581	C4	C5	C6	60.000
C4	C5	H11	130.376	C4	C6	H12	130.376
C5	C3	H9	131.581	C5	C4	C6	60.000
C5	C4	H10	130.376	C5	C6	H12	130.376
C6	C2	H8	131.581	C6	C4	C5	60.000
C6	C4	H10	130.376	C6	C5	H11	130.376

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Prismane)