CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	OH	¹A_1G

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-306.388525
Energy at 298.15K	-306.398389
HF Energy	-305.691682
Nuclear repulsion energy	360.067489

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3212	3065	0.00	363.46	0.00	0.00
2	A_1g	986	941	0.00	55.32	0.00	0.00
3	A_2u	3166	3022	0.00	0.00	0.43	0.60
4	A_2u	1028	981	0.00	0.00	0.00	0.00
5	E_g	1135	1083	0.00	3.95	0.75	0.86
5	E_g	1135	1083	0.00	3.95	0.75	0.86
6	E_g	922	880	0.00	29.88	0.75	0.86
6	E_g	922	880	0.00	29.88	0.75	0.86
7	E_u	1129	1078	0.00	0.00	0.00	0.00
7	E_u	1129	1078	0.00	0.00	0.00	0.00
8	E_u	583	556	0.00	0.00	0.00	0.00
8	E_u	583	556	0.00	0.00	0.00	0.00
9	T_1g	1188	1134	0.00	0.00	0.00	0.00
9	T_1g	1188	1134	0.00	0.00	0.00	0.00
9	T_1g	1188	1134	0.00	0.00	0.00	0.00
10	T_1u	3187	3042	78.66	0.00	0.00	0.00
10	T_1u	3187	3042	78.66	0.00	0.00	0.00
10	T_1u	3187	3042	78.66	0.00	0.00	0.00
11	T_1u	1274	1216	6.64	0.00	0.00	0.00
11	T_1u	1274	1216	6.64	0.00	0.00	0.00
11	T_1u	1274	1216	6.64	0.00	0.00	0.00
12	T_1u	845	807	9.36	0.00	0.00	0.00
12	T_1u	845	807	9.36	0.00	0.00	0.00
12	T_1u	845	807	9.36	0.00	0.00	0.00
13	T_2g	3176	3032	0.00	172.07	0.75	0.86
13	T_2g	3176	3032	0.00	172.07	0.75	0.86
13	T_2g	3176	3032	0.00	172.07	0.75	0.86
14	T_2g	1206	1151	0.00	13.63	0.75	0.86
14	T_2g	1206	1151	0.00	13.63	0.75	0.86
14	T_2g	1206	1151	0.00	13.63	0.75	0.86
15	T_2g	818	781	0.00	7.64	0.75	0.86
15	T_2g	818	781	0.00	7.64	0.75	0.86
15	T_2g	818	781	0.00	7.64	0.75	0.86
16	T_2g	650	620	0.00	1.33	0.75	0.86
16	T_2g	650	620	0.00	1.33	0.75	0.86
16	T_2g	650	620	0.00	1.33	0.75	0.86
17	T_2u	1077	1028	0.00	0.00	0.00	0.00
17	T_2u	1077	1028	0.00	0.00	0.00	0.00
17	T_2u	1077	1028	0.00	0.00	0.00	0.00
18	T_2u	835	797	0.00	0.00	0.00	0.00
18	T_2u	835	797	0.00	0.00	0.00	0.00
18	T_2u	835	797	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29348.6 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 28013.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/3-21G

A	B	C
0.10761	0.10761	0.10761

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/3-21G

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.803	0.803	0.803
C2	-0.803	0.803	0.803
C3	0.803	0.803	-0.803
C4	-0.803	0.803	-0.803
C5	0.803	-0.803	0.803
C6	-0.803	-0.803	0.803
C7	0.803	-0.803	-0.803
C8	-0.803	-0.803	-0.803
H9	1.430	1.430	1.430
H10	-1.430	1.430	1.430
H11	1.430	1.430	-1.430
H12	-1.430	1.430	-1.430
H13	1.430	-1.430	1.430
H14	-1.430	-1.430	1.430
H15	1.430	-1.430	-1.430
H16	-1.430	-1.430	-1.430

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.6050	1.6050	2.2699	1.6050	2.2699	2.2699	2.7800	1.0877	2.4031	2.4031	3.2198	2.4031	3.2198	3.2198	3.8676
C2	1.6050		2.2699	1.6050	2.2699	1.6050	2.7800	2.2699	2.4031	1.0877	3.2198	2.4031	3.2198	2.4031	3.8676	3.2198
C3	1.6050	2.2699		1.6050	2.2699	2.7800	1.6050	2.2699	2.4031	3.2198	1.0877	2.4031	3.2198	3.8676	2.4031	3.2198
C4	2.2699	1.6050	1.6050		2.7800	2.2699	2.2699	1.6050	3.2198	2.4031	2.4031	1.0877	3.8676	3.2198	3.2198	2.4031
C5	1.6050	2.2699	2.2699	2.7800		1.6050	1.6050	2.2699	2.4031	3.2198	3.2198	3.8676	1.0877	2.4031	2.4031	3.2198
C6	2.2699	1.6050	2.7800	2.2699	1.6050		2.2699	1.6050	3.2198	2.4031	3.8676	3.2198	2.4031	1.0877	3.2198	2.4031
C7	2.2699	2.7800	1.6050	2.2699	1.6050	2.2699		1.6050	3.2198	3.8676	2.4031	3.2198	2.4031	3.2198	1.0877	2.4031
C8	2.7800	2.2699	2.2699	1.6050	2.2699	1.6050	1.6050		3.8676	3.2198	3.2198	2.4031	3.2198	2.4031	2.4031	1.0877
H9	1.0877	2.4031	2.4031	3.2198	2.4031	3.2198	3.2198	3.8676		2.8609	2.8609	4.0460	2.8609	4.0460	4.0460	4.9553
H10	2.4031	1.0877	3.2198	2.4031	3.2198	2.4031	3.8676	3.2198	2.8609		4.0460	2.8609	4.0460	2.8609	4.9553	4.0460
H11	2.4031	3.2198	1.0877	2.4031	3.2198	3.8676	2.4031	3.2198	2.8609	4.0460		2.8609	4.0460	4.9553	2.8609	4.0460
H12	3.2198	2.4031	2.4031	1.0877	3.8676	3.2198	3.2198	2.4031	4.0460	2.8609	2.8609		4.9553	4.0460	4.0460	2.8609
H13	2.4031	3.2198	3.2198	3.8676	1.0877	2.4031	2.4031	3.2198	2.8609	4.0460	4.0460	4.9553		2.8609	2.8609	4.0460
H14	3.2198	2.4031	3.8676	3.2198	2.4031	1.0877	3.2198	2.4031	4.0460	2.8609	4.9553	4.0460	2.8609		4.0460	2.8609
H15	3.2198	3.8676	2.4031	3.2198	2.4031	3.2198	1.0877	2.4031	4.0460	4.9553	2.8609	4.0460	2.8609	4.0460		2.8609
H16	3.8676	3.2198	3.2198	2.4031	3.2198	2.4031	2.4031	1.0877	4.9553	4.0460	4.0460	2.8609	4.0460	2.8609	2.8609

picture of cubane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.000	C1	C2	C6	90.000
C1	C2	H10	125.264	C1	C3	C4	90.000
C1	C3	C7	90.000	C1	C3	H11	125.264
C1	C5	C6	90.000	C1	C5	C7	90.000
C1	C5	H13	125.264	C2	C1	C3	90.000
C2	C1	C5	90.000	C2	C1	H9	125.264
C2	C4	C3	90.000	C2	C4	C8	90.000
C2	C4	H12	125.264	C2	C6	C5	90.000
C2	C6	C8	90.000	C2	C6	H14	125.264
C3	C1	C5	90.000	C3	C1	H9	125.264
C3	C4	C8	90.000	C3	C4	H12	125.264
C3	C7	C5	90.000	C3	C7	C8	90.000
C3	C7	H15	125.264	C4	C2	C6	90.000
C4	C2	H10	125.264	C4	C3	C7	90.000
C4	C3	H11	125.264	C4	C8	C6	90.000
C4	C8	C7	90.000	C4	C8	H16	125.264
C5	C1	H9	125.264	C5	C6	C8	90.000
C5	C6	H14	125.264	C5	C7	C8	90.000
C5	C7	H15	125.264	C6	C2	H10	125.264
C6	C5	C7	90.000	C6	C5	H13	125.264
C6	C8	C7	90.000	C6	C8	H16	125.264
C7	C3	H11	125.264	C7	C5	H13	125.264
C7	C8	H16	125.264	C8	C4	H12	125.264
C8	C6	H14	125.264	C8	C7	H15	125.264

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: MP2/3-21G

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 C8H8 (cubane)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₈H₈ (cubane)