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	hartrees
Energy at 0K	-231.868817
Energy at 298.15K	-231.863761
HF Energy	-230.503288
Nuclear repulsion energy	221.927323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	3403	3206	0.00	333.95	0.01	0.02
2	A₁'	1430	1347	0.00	18.79	0.02	0.04
3	A₁'	1207	1137	0.00	38.24	0.00	0.01
4	A₁'	1022	963	0.00	26.71	0.67	0.80
5	A₁"	1136	1070	0.00	0.00	0.00	0.00
6	A₁"	711	670	0.00	0.00	0.00	0.00
7	A₂'	1133	1067	0.00	0.00	0.00	0.00
8	A₂"	3392	3196	56.77	0.00	0.00	0.00
9	A₂"	1501	1414	0.42	0.00	0.00	0.00
10	A₂"	1061	1000	1.10	0.00	0.00	0.00
11	E'	3386	3190	33.22	47.37	0.75	0.86
11	E'	3386	3190	33.22	47.37	0.75	0.86
12	E'	1405	1323	6.93	4.07	0.75	0.86
12	E'	1405	1323	6.93	4.07	0.75	0.86
13	E'	1059	997	0.91	4.05	0.75	0.86
13	E'	1059	997	0.91	4.05	0.75	0.86
14	E'	926	872	0.72	7.42	0.75	0.86
14	E'	926	872	0.72	7.42	0.75	0.86
15	E'	899	847	55.76	10.94	0.75	0.86
15	E'	899	847	55.76	10.94	0.75	0.86
16	E"	3374	3179	0.00	157.47	0.75	0.86
16	E"	3374	3179	0.00	157.47	0.75	0.86
17	E"	1298	1223	0.00	0.02	0.75	0.86
17	E"	1298	1223	0.00	0.02	0.75	0.86
18	E"	1138	1072	0.00	7.83	0.75	0.86
18	E"	1138	1072	0.00	7.83	0.75	0.86
19	E"	869	819	0.00	3.57	0.75	0.86
19	E"	869	819	0.00	3.57	0.75	0.86
20	E"	782	737	0.00	0.07	0.75	0.86
20	E"	782	737	0.00	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.876	0.774
C2	-0.759	-0.438	0.774
C3	0.759	-0.438	0.774
C4	0.000	0.876	-0.774
C5	0.759	-0.438	-0.774
C6	-0.759	-0.438	-0.774
H7	0.000	1.673	1.511
H8	-1.448	-0.836	1.511
H9	1.448	-0.836	1.511
H10	0.000	1.673	-1.511
H11	1.448	-0.836	-1.511
H12	-1.448	-0.836	-1.511

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5176	1.5176	1.5489	2.1684	2.1684	1.0847	2.3607	2.3607	2.4201	3.2020	3.2020
C2	1.5176		1.5176	2.1684	2.1684	1.5489	2.3607	1.0847	2.3607	3.2020	3.2020	2.4201
C3	1.5176	1.5176		2.1684	1.5489	2.1684	2.3607	2.3607	1.0847	3.2020	2.4201	3.2020
C4	1.5489	2.1684	2.1684		1.5176	1.5176	2.4201	3.2020	3.2020	1.0847	2.3607	2.3607
C5	2.1684	2.1684	1.5489	1.5176		1.5176	3.2020	3.2020	2.4201	2.3607	1.0847	2.3607
C6	2.1684	1.5489	2.1684	1.5176	1.5176		3.2020	2.4201	3.2020	2.3607	2.3607	1.0847
H7	1.0847	2.3607	2.3607	2.4201	3.2020	3.2020		2.8969	2.8969	3.0216	4.1860	4.1860
H8	2.3607	1.0847	2.3607	3.2020	3.2020	2.4201	2.8969		2.8969	4.1860	4.1860	3.0216
H9	2.3607	2.3607	1.0847	3.2020	2.4201	3.2020	2.8969	2.8969		4.1860	3.0216	4.1860
H10	2.4201	3.2020	3.2020	1.0847	2.3607	2.3607	3.0216	4.1860	4.1860		2.8969	2.8969
H11	3.2020	3.2020	2.4201	2.3607	1.0847	2.3607	4.1860	4.1860	3.0216	2.8969		2.8969
H12	3.2020	2.4201	3.2020	2.3607	2.3607	1.0847	4.1860	3.0216	4.1860	2.8969	2.8969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.677	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.677
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.504	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.677
C2	C3	C5	90.000	C2	C3	H9	129.677
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.504	C3	C1	C4	90.000
C3	C1	H7	129.677	C3	C2	C6	90.000
C3	C2	H8	129.677	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.504
C4	C1	H7	132.504	C4	C5	C6	60.000
C4	C5	H11	129.677	C4	C6	H12	129.677
C5	C3	H9	132.504	C5	C4	C6	60.000
C5	C4	H10	129.677	C5	C6	H12	129.677
C6	C2	H8	132.504	C6	C4	C5	60.000
C6	C4	H10	129.677	C6	C5	H11	129.677

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: G3

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: G3

States and conformations

All results from a given calculation for C₆H₆ (Prismane)