CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	TD	¹A₁

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-384.035143
Energy at 298.15K	-384.055824
HF Energy	-383.507400
Nuclear repulsion energy	586.921591

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=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3429	3048	0.00
2	A₁	3390	3013	0.00
3	A₁	1729	1537	0.00
4	A₁	1122	997	0.00
5	A₁	821	730	0.00
6	A₂	1274	1132	0.00
7	E	3391	3015	0.00
7	E	3391	3015	0.00
8	E	1714	1524	0.00
8	E	1714	1524	0.00
9	E	1582	1406	0.00
9	E	1582	1406	0.00
10	E	1362	1211	0.00
10	E	1362	1211	0.00
11	E	1032	917	0.00
11	E	1032	917	0.00
12	E	428	380	0.00
12	E	428	380	0.00
13	T₁	3505	3116	0.00
13	T₁	3505	3116	0.00
13	T₁	3505	3116	0.00
14	T₁	1517	1348	0.00
14	T₁	1517	1348	0.00
14	T₁	1517	1348	0.00
15	T₁	1496	1329	0.00
15	T₁	1496	1329	0.00
15	T₁	1496	1329	0.00
16	T₁	1262	1122	0.00
16	T₁	1262	1122	0.00
16	T₁	1262	1122	0.00
17	T₁	1191	1059	0.00
17	T₁	1191	1059	0.00
17	T₁	1191	1059	0.00
18	T₁	999	888	0.00
18	T₁	999	888	0.00
18	T₁	999	888	0.00
19	T₁	324	288	0.00
19	T₁	324	288	0.00
19	T₁	324	288	0.00
20	T₂	3508	3118	10.70
20	T₂	3508	3118	10.70
20	T₂	3508	3118	10.70
21	T₂	3426	3045	15.70
21	T₂	3426	3045	15.70
21	T₂	3426	3045	15.70
22	T₂	3391	3014	12.42
22	T₂	3391	3014	12.42
22	T₂	3391	3014	12.42
23	T₂	1720	1529	0.02
23	T₂	1720	1529	0.02
23	T₂	1720	1529	0.02
24	T₂	1566	1392	8.59
24	T₂	1566	1392	8.59
24	T₂	1566	1392	8.59
25	T₂	1524	1355	5.26
25	T₂	1524	1355	5.26
25	T₂	1524	1355	5.26
26	T₂	1234	1097	2.89
26	T₂	1234	1097	2.89
26	T₂	1234	1097	2.89
27	T₂	1079	960	1.28
27	T₂	1079	960	1.28
27	T₂	1079	960	1.28
28	T₂	888	789	0.08
28	T₂	888	789	0.08
28	T₂	888	789	0.08
29	T₂	699	621	0.00
29	T₂	699	621	0.00
29	T₂	699	621	0.00
30	T₂	449	399	0.00
30	T₂	449	399	0.00
30	T₂	449	399	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60056.1 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 53383.9 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=FULL/STO-3G

A	B	C
0.05431	0.05431	0.05431

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.905	0.905	0.905
C2	-0.905	-0.905	0.905
C3	-0.905	0.905	-0.905
C4	0.905	-0.905	-0.905
C5	0.000	0.000	1.809
C6	0.000	0.000	-1.809
C7	0.000	1.809	0.000
C8	0.000	-1.809	0.000
C9	1.809	0.000	0.000
C10	-1.809	0.000	0.000
H11	1.546	1.546	1.546
H12	-1.546	-1.546	1.546
H13	-1.546	1.546	-1.546
H14	1.546	-1.546	-1.546
H15	2.462	-0.632	0.632
H16	2.462	0.632	-0.632
H17	-2.462	-0.632	-0.632
H18	-2.462	0.632	0.632
H19	-0.632	2.462	0.632
H20	0.632	2.462	-0.632
H21	0.632	-2.462	0.632
H22	-0.632	-2.462	-0.632
H23	-0.632	0.632	2.462
H24	0.632	-0.632	2.462
H25	0.632	0.632	-2.462
H26	-0.632	-0.632	-2.462

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26
C1		2.5609	2.5609	2.5609	1.5673	3.0014	1.5673	3.0014	1.5673	3.0014	1.1093	3.5254	3.5254	3.5254	2.2050	2.2050	4.0086	3.3898	2.2050	2.2050	3.3898	4.0086	2.2050	2.2050	3.3898	4.0086
C2	2.5609		2.5609	2.5609	1.5673	3.0014	3.0014	1.5673	3.0014	1.5673	3.5254	1.1093	3.5254	3.5254	3.3898	4.0086	2.2050	2.2050	3.3898	4.0086	2.2050	2.2050	2.2050	2.2050	4.0086	3.3898
C3	2.5609	2.5609		2.5609	3.0014	1.5673	1.5673	3.0014	3.0014	1.5673	3.5254	3.5254	1.1093	3.5254	4.0086	3.3898	2.2050	2.2050	2.2050	2.2050	4.0086	3.3898	3.3898	4.0086	2.2050	2.2050
C4	2.5609	2.5609	2.5609		3.0014	1.5673	3.0014	1.5673	1.5673	3.0014	3.5254	3.5254	3.5254	1.1093	2.2050	2.2050	3.3898	4.0086	4.0086	3.3898	2.2050	2.2050	4.0086	3.3898	2.2050	2.2050
C5	1.5673	1.5673	3.0014	3.0014		3.6183	2.5585	2.5585	2.5585	2.5585	2.2020	2.2020	4.0045	4.0045	2.8014	3.5244	3.5244	2.8014	2.8014	3.5244	2.8014	3.5244	1.1070	1.1070	4.3639	4.3639
C6	3.0014	3.0014	1.5673	1.5673	3.6183		2.5585	2.5585	2.5585	2.5585	4.0045	4.0045	2.2020	2.2020	3.5244	2.8014	2.8014	3.5244	3.5244	2.8014	3.5244	2.8014	4.3639	4.3639	1.1070	1.1070
C7	1.5673	3.0014	1.5673	3.0014	2.5585	2.5585		3.6183	2.5585	2.5585	2.2020	4.0045	2.2020	4.0045	3.5244	2.8014	3.5244	2.8014	1.1070	1.1070	4.3639	4.3639	2.8014	3.5244	2.8014	3.5244
C8	3.0014	1.5673	3.0014	1.5673	2.5585	2.5585	3.6183		2.5585	2.5585	4.0045	2.2020	4.0045	2.2020	2.8014	3.5244	2.8014	3.5244	4.3639	4.3639	1.1070	1.1070	3.5244	2.8014	3.5244	2.8014
C9	1.5673	3.0014	3.0014	1.5673	2.5585	2.5585	2.5585	2.5585		3.6183	2.2020	4.0045	4.0045	2.2020	1.1070	1.1070	4.3639	4.3639	3.5244	2.8014	2.8014	3.5244	3.5244	2.8014	2.8014	3.5244
C10	3.0014	1.5673	1.5673	3.0014	2.5585	2.5585	2.5585	2.5585	3.6183		4.0045	2.2020	2.2020	4.0045	4.3639	4.3639	1.1070	1.1070	2.8014	3.5244	3.5244	2.8014	2.8014	3.5244	3.5244	2.8014
H11	1.1093	3.5254	3.5254	3.5254	2.2020	4.0045	2.2020	4.0045	2.2020	4.0045		4.3725	4.3725	4.3725	2.5334	2.5334	5.0549	4.2114	2.5334	2.5334	4.2114	5.0549	2.5334	2.5334	4.2114	5.0549
H12	3.5254	1.1093	3.5254	3.5254	2.2020	4.0045	4.0045	2.2020	4.0045	2.2020	4.3725		4.3725	4.3725	4.2114	5.0549	2.5334	2.5334	4.2114	5.0549	2.5334	2.5334	2.5334	2.5334	5.0549	4.2114
H13	3.5254	3.5254	1.1093	3.5254	4.0045	2.2020	2.2020	4.0045	4.0045	2.2020	4.3725	4.3725		4.3725	5.0549	4.2114	2.5334	2.5334	2.5334	2.5334	5.0549	4.2114	4.2114	5.0549	2.5334	2.5334
H14	3.5254	3.5254	3.5254	1.1093	4.0045	2.2020	4.0045	2.2020	2.2020	4.0045	4.3725	4.3725	4.3725		2.5334	2.5334	4.2114	5.0549	5.0549	4.2114	2.5334	2.5334	5.0549	4.2114	2.5334	2.5334
H15	2.2050	3.3898	4.0086	2.2050	2.8014	3.5244	3.5244	2.8014	1.1070	4.3639	2.5334	4.2114	5.0549	2.5334		1.7876	5.0841	5.0841	4.3759	3.8108	2.5884	3.8108	3.8108	2.5884	3.8108	4.3759
H16	2.2050	4.0086	3.3898	2.2050	3.5244	2.8014	2.8014	3.5244	1.1070	4.3639	2.5334	5.0549	4.2114	2.5334	1.7876		5.0841	5.0841	3.8108	2.5884	3.8108	4.3759	4.3759	3.8108	2.5884	3.8108
H17	4.0086	2.2050	2.2050	3.3898	3.5244	2.8014	3.5244	2.8014	4.3639	1.1070	5.0549	2.5334	2.5334	4.2114	5.0841	5.0841		1.7876	3.8108	4.3759	3.8108	2.5884	3.8108	4.3759	3.8108	2.5884
H18	3.3898	2.2050	2.2050	4.0086	2.8014	3.5244	2.8014	3.5244	4.3639	1.1070	4.2114	2.5334	2.5334	5.0549	5.0841	5.0841	1.7876		2.5884	3.8108	4.3759	3.8108	2.5884	3.8108	4.3759	3.8108
H19	2.2050	3.3898	2.2050	4.0086	2.8014	3.5244	1.1070	4.3639	3.5244	2.8014	2.5334	4.2114	2.5334	5.0549	4.3759	3.8108	3.8108	2.5884		1.7876	5.0841	5.0841	2.5884	3.8108	3.8108	4.3759
H20	2.2050	4.0086	2.2050	3.3898	3.5244	2.8014	1.1070	4.3639	2.8014	3.5244	2.5334	5.0549	2.5334	4.2114	3.8108	2.5884	4.3759	3.8108	1.7876		5.0841	5.0841	3.8108	4.3759	2.5884	3.8108
H21	3.3898	2.2050	4.0086	2.2050	2.8014	3.5244	4.3639	1.1070	2.8014	3.5244	4.2114	2.5334	5.0549	2.5334	2.5884	3.8108	3.8108	4.3759	5.0841	5.0841		1.7876	3.8108	2.5884	4.3759	3.8108
H22	4.0086	2.2050	3.3898	2.2050	3.5244	2.8014	4.3639	1.1070	3.5244	2.8014	5.0549	2.5334	4.2114	2.5334	3.8108	4.3759	2.5884	3.8108	5.0841	5.0841	1.7876		4.3759	3.8108	3.8108	2.5884
H23	2.2050	2.2050	3.3898	4.0086	1.1070	4.3639	2.8014	3.5244	3.5244	2.8014	2.5334	2.5334	4.2114	5.0549	3.8108	4.3759	3.8108	2.5884	2.5884	3.8108	3.8108	4.3759		1.7876	5.0841	5.0841
H24	2.2050	2.2050	4.0086	3.3898	1.1070	4.3639	3.5244	2.8014	2.8014	3.5244	2.5334	2.5334	5.0549	4.2114	2.5884	3.8108	4.3759	3.8108	3.8108	4.3759	2.5884	3.8108	1.7876		5.0841	5.0841
H25	3.3898	4.0086	2.2050	2.2050	4.3639	1.1070	2.8014	3.5244	2.8014	3.5244	4.2114	5.0549	2.5334	2.5334	3.8108	2.5884	3.8108	4.3759	3.8108	2.5884	4.3759	3.8108	5.0841	5.0841		1.7876
H26	4.0086	3.3898	2.2050	2.2050	4.3639	1.1070	3.5244	2.8014	3.5244	2.8014	5.0549	4.2114	2.5334	2.5334	4.3759	3.8108	2.5884	3.8108	4.3759	3.8108	3.8108	2.5884	5.0841	5.0841	1.7876

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.574	C1	C5	H23	109.889
C1	C5	H24	109.889	C1	C7	C3	109.574
C1	C7	H19	109.889	C1	C7	H20	109.889
C1	C9	C4	109.574	C1	C9	H15	109.889
C1	C9	H16	109.889	C2	C5	H23	109.889
C2	C5	H24	109.889	C2	C8	C4	109.574
C2	C8	H21	109.889	C2	C8	H22	109.889
C2	C10	C3	109.574	C2	C10	H17	109.889
C2	C10	H18	109.889	C3	C6	C4	109.574
C3	C6	H25	109.889	C3	C6	H26	109.889
C3	C7	H19	109.889	C3	C7	H20	109.889
C3	C10	H17	109.889	C3	C10	H18	109.889
C4	C6	H25	109.889	C4	C6	H26	109.889
C4	C8	H21	109.889	C4	C8	H22	109.889
C4	C9	H15	109.889	C4	C9	H16	109.889
C5	C1	C7	109.420	C5	C1	C9	109.420
C5	C1	H11	109.523	C5	C2	C8	109.420
C5	C2	C10	109.420	C5	C2	H12	109.523
C6	C3	C7	109.420	C6	C3	C10	109.420
C6	C3	H13	109.523	C6	C4	C8	109.420
C6	C4	C9	109.420	C6	C4	H14	109.523
C7	C1	C9	109.420	C7	C1	H11	109.523
C7	C3	C10	109.420	C7	C3	H13	109.523
C8	C2	C10	109.420	C8	C2	H12	109.523
C8	C4	C9	109.420	C8	C4	H14	109.523
C9	C1	H11	109.523	C9	C4	H14	109.523
C10	C2	H12	109.523	C10	C3	H13	109.523
H15	C9	H16	107.686	H17	C10	H18	107.686
H19	C7	H20	107.686	H21	C8	H22	107.686
H23	C5	H24	107.686	H25	C6	H26	107.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for (adamantane)

using model chemistry: MP2=FULL/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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