CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-388.157393
Energy at 298.15K	-388.178962
HF Energy	-388.157393
Nuclear repulsion energy	599.429966

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	2889	0.00
2	A₁	3143	2849	0.00
3	A₁	1646	1492	0.00
4	A₁	1142	1035	0.00
5	A₁	797	722	0.00
6	A₂	1212	1099	0.00
7	E	3148	2853	0.00
7	E	3148	2853	0.00
8	E	1608	1458	0.00
8	E	1608	1458	0.00
9	E	1527	1384	0.00
9	E	1527	1384	0.00
10	E	1337	1211	0.00
10	E	1337	1211	0.00
11	E	968	877	0.00
11	E	968	877	0.00
12	E	432	392	0.00
12	E	432	392	0.00
13	T₁	3175	2878	0.00
13	T₁	3175	2878	0.00
13	T₁	3175	2878	0.00
14	T₁	1470	1333	0.00
14	T₁	1470	1333	0.00
14	T₁	1470	1333	0.00
15	T₁	1432	1298	0.00
15	T₁	1432	1298	0.00
15	T₁	1432	1298	0.00
16	T₁	1224	1109	0.00
16	T₁	1224	1109	0.00
16	T₁	1224	1109	0.00
17	T₁	1123	1018	0.00
17	T₁	1123	1018	0.00
17	T₁	1123	1018	0.00
18	T₁	969	878	0.00
18	T₁	969	878	0.00
18	T₁	969	878	0.00
19	T₁	337	305	0.00
19	T₁	337	305	0.00
19	T₁	337	305	0.00
20	T₂	3186	2888	155.76
20	T₂	3186	2888	155.76
20	T₂	3186	2888	155.76
21	T₂	3170	2873	174.79
21	T₂	3170	2873	174.79
21	T₂	3170	2873	174.79
22	T₂	3145	2851	10.59
22	T₂	3145	2851	10.59
22	T₂	3145	2851	10.59
23	T₂	1623	1471	7.30
23	T₂	1623	1471	7.30
23	T₂	1623	1471	7.30
24	T₂	1512	1370	0.14
24	T₂	1512	1370	0.14
24	T₂	1512	1370	0.14
25	T₂	1470	1332	0.26
25	T₂	1470	1332	0.26
25	T₂	1470	1332	0.26
26	T₂	1209	1096	3.69
26	T₂	1209	1096	3.69
26	T₂	1209	1096	3.69
27	T₂	1042	944	0.81
27	T₂	1042	944	0.81
27	T₂	1042	944	0.81
28	T₂	848	769	0.42
28	T₂	848	769	0.42
28	T₂	848	769	0.42
29	T₂	694	629	0.02
29	T₂	694	629	0.02
29	T₂	694	629	0.02
30	T₂	476	431	0.03
30	T₂	476	431	0.03
30	T₂	476	431	0.03

Unscaled Zero Point Vibrational Energy (zpe) 56737.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 51426.4 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 HF/Def2TZVPP

A	B	C
0.05666	0.05666	0.05666

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.887	0.887	0.887
C2	-0.887	-0.887	0.887
C3	-0.887	0.887	-0.887
C4	0.887	-0.887	-0.887
C5	0.000	0.000	1.770
C6	0.000	0.000	-1.770
C7	0.000	1.770	0.000
C8	0.000	-1.770	0.000
C9	1.770	0.000	0.000
C10	-1.770	0.000	0.000
H11	1.513	1.513	1.513
H12	-1.513	-1.513	1.513
H13	-1.513	1.513	-1.513
H14	1.513	-1.513	-1.513
H15	2.417	-0.616	0.616
H16	2.417	0.616	-0.616
H17	-2.417	-0.616	-0.616
H18	-2.417	0.616	0.616
H19	-0.616	2.417	0.616
H20	0.616	2.417	-0.616
H21	0.616	-2.417	0.616
H22	-0.616	-2.417	-0.616
H23	-0.616	0.616	2.417
H24	0.616	-0.616	2.417
H25	0.616	0.616	-2.417
H26	-0.616	-0.616	-2.417

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		2.5084	2.5084	2.5084	1.5337	2.9376	1.5337	2.9376	1.5337	2.9376	1.0851	3.4517	3.4517	3.4517	2.1620	2.1620	3.9287	3.3263	2.1620	2.1620	3.3263	3.9287	2.1620	2.1620	3.3263	3.9287
C2	2.5084		2.5084	2.5084	1.5337	2.9376	2.9376	1.5337	2.9376	1.5337	3.4517	1.0851	3.4517	3.4517	3.3263	3.9287	2.1620	2.1620	3.3263	3.9287	2.1620	2.1620	2.1620	2.1620	3.9287	3.3263
C3	2.5084	2.5084		2.5084	2.9376	1.5337	1.5337	2.9376	2.9376	1.5337	3.4517	3.4517	1.0851	3.4517	3.9287	3.3263	2.1620	2.1620	2.1620	2.1620	3.9287	3.3263	3.3263	3.9287	2.1620	2.1620
C4	2.5084	2.5084	2.5084		2.9376	1.5337	2.9376	1.5337	1.5337	2.9376	3.4517	3.4517	3.4517	1.0851	2.1620	2.1620	3.3263	3.9287	3.9287	3.3263	2.1620	2.1620	3.9287	3.3263	2.1620	2.1620
C5	1.5337	1.5337	2.9376	2.9376		3.5392	2.5026	2.5026	2.5026	2.5026	2.1555	2.1555	3.9189	3.9189	2.7484	3.4517	3.4517	2.7484	2.7484	3.4517	2.7484	3.4517	1.0856	1.0856	4.2766	4.2766
C6	2.9376	2.9376	1.5337	1.5337	3.5392		2.5026	2.5026	2.5026	2.5026	3.9189	3.9189	2.1555	2.1555	3.4517	2.7484	2.7484	3.4517	3.4517	2.7484	3.4517	2.7484	4.2766	4.2766	1.0856	1.0856
C7	1.5337	2.9376	1.5337	2.9376	2.5026	2.5026		3.5392	2.5026	2.5026	2.1555	3.9189	2.1555	3.9189	3.4517	2.7484	3.4517	2.7484	1.0856	1.0856	4.2766	4.2766	2.7484	3.4517	2.7484	3.4517
C8	2.9376	1.5337	2.9376	1.5337	2.5026	2.5026	3.5392		2.5026	2.5026	3.9189	2.1555	3.9189	2.1555	2.7484	3.4517	2.7484	3.4517	4.2766	4.2766	1.0856	1.0856	3.4517	2.7484	3.4517	2.7484
C9	1.5337	2.9376	2.9376	1.5337	2.5026	2.5026	2.5026	2.5026		3.5392	2.1555	3.9189	3.9189	2.1555	1.0856	1.0856	4.2766	4.2766	3.4517	2.7484	2.7484	3.4517	3.4517	2.7484	2.7484	3.4517
C10	2.9376	1.5337	1.5337	2.9376	2.5026	2.5026	2.5026	2.5026	3.5392		3.9189	2.1555	2.1555	3.9189	4.2766	4.2766	1.0856	1.0856	2.7484	3.4517	3.4517	2.7484	2.7484	3.4517	3.4517	2.7484
H11	1.0851	3.4517	3.4517	3.4517	2.1555	3.9189	2.1555	3.9189	2.1555	3.9189		4.2804	4.2804	4.2804	2.4812	2.4812	4.9516	4.1305	2.4812	2.4812	4.1305	4.9516	2.4812	2.4812	4.1305	4.9516
H12	3.4517	1.0851	3.4517	3.4517	2.1555	3.9189	3.9189	2.1555	3.9189	2.1555	4.2804		4.2804	4.2804	4.1305	4.9516	2.4812	2.4812	4.1305	4.9516	2.4812	2.4812	2.4812	2.4812	4.9516	4.1305
H13	3.4517	3.4517	1.0851	3.4517	3.9189	2.1555	2.1555	3.9189	3.9189	2.1555	4.2804	4.2804		4.2804	4.9516	4.1305	2.4812	2.4812	2.4812	2.4812	4.9516	4.1305	4.1305	4.9516	2.4812	2.4812
H14	3.4517	3.4517	3.4517	1.0851	3.9189	2.1555	3.9189	2.1555	2.1555	3.9189	4.2804	4.2804	4.2804		2.4812	2.4812	4.1305	4.9516	4.9516	4.1305	2.4812	2.4812	4.9516	4.1305	2.4812	2.4812
H15	2.1620	3.3263	3.9287	2.1620	2.7484	3.4517	3.4517	2.7484	1.0856	4.2766	2.4812	4.1305	4.9516	2.4812		1.7423	4.9892	4.9892	4.2898	3.7369	2.5475	3.7369	3.7369	2.5475	3.7369	4.2898
H16	2.1620	3.9287	3.3263	2.1620	3.4517	2.7484	2.7484	3.4517	1.0856	4.2766	2.4812	4.9516	4.1305	2.4812	1.7423		4.9892	4.9892	3.7369	2.5475	3.7369	4.2898	4.2898	3.7369	2.5475	3.7369
H17	3.9287	2.1620	2.1620	3.3263	3.4517	2.7484	3.4517	2.7484	4.2766	1.0856	4.9516	2.4812	2.4812	4.1305	4.9892	4.9892		1.7423	3.7369	4.2898	3.7369	2.5475	3.7369	4.2898	3.7369	2.5475
H18	3.3263	2.1620	2.1620	3.9287	2.7484	3.4517	2.7484	3.4517	4.2766	1.0856	4.1305	2.4812	2.4812	4.9516	4.9892	4.9892	1.7423		2.5475	3.7369	4.2898	3.7369	2.5475	3.7369	4.2898	3.7369
H19	2.1620	3.3263	2.1620	3.9287	2.7484	3.4517	1.0856	4.2766	3.4517	2.7484	2.4812	4.1305	2.4812	4.9516	4.2898	3.7369	3.7369	2.5475		1.7423	4.9892	4.9892	2.5475	3.7369	3.7369	4.2898
H20	2.1620	3.9287	2.1620	3.3263	3.4517	2.7484	1.0856	4.2766	2.7484	3.4517	2.4812	4.9516	2.4812	4.1305	3.7369	2.5475	4.2898	3.7369	1.7423		4.9892	4.9892	3.7369	4.2898	2.5475	3.7369
H21	3.3263	2.1620	3.9287	2.1620	2.7484	3.4517	4.2766	1.0856	2.7484	3.4517	4.1305	2.4812	4.9516	2.4812	2.5475	3.7369	3.7369	4.2898	4.9892	4.9892		1.7423	3.7369	2.5475	4.2898	3.7369
H22	3.9287	2.1620	3.3263	2.1620	3.4517	2.7484	4.2766	1.0856	3.4517	2.7484	4.9516	2.4812	4.1305	2.4812	3.7369	4.2898	2.5475	3.7369	4.9892	4.9892	1.7423		4.2898	3.7369	3.7369	2.5475
H23	2.1620	2.1620	3.3263	3.9287	1.0856	4.2766	2.7484	3.4517	3.4517	2.7484	2.4812	2.4812	4.1305	4.9516	3.7369	4.2898	3.7369	2.5475	2.5475	3.7369	3.7369	4.2898		1.7423	4.9892	4.9892
H24	2.1620	2.1620	3.9287	3.3263	1.0856	4.2766	3.4517	2.7484	2.7484	3.4517	2.4812	2.4812	4.9516	4.1305	2.5475	3.7369	4.2898	3.7369	3.7369	4.2898	2.5475	3.7369	1.7423		4.9892	4.9892
H25	3.3263	3.9287	2.1620	2.1620	4.2766	1.0856	2.7484	3.4517	2.7484	3.4517	4.1305	4.9516	2.4812	2.4812	3.7369	2.5475	3.7369	4.2898	3.7369	2.5475	4.2898	3.7369	4.9892	4.9892		1.7423
H26	3.9287	3.3263	2.1620	2.1620	4.2766	1.0856	3.4517	2.7484	3.4517	2.7484	4.9516	4.1305	2.4812	2.4812	4.2898	3.7369	2.5475	3.7369	4.2898	3.7369	3.7369	2.5475	4.9892	4.9892	1.7423

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.722	C1	C5	H23	110.087
C1	C5	H24	110.087	C1	C7	C3	109.722
C1	C7	H19	110.087	C1	C7	H20	110.087
C1	C9	C4	109.722	C1	C9	H15	110.087
C1	C9	H16	110.087	C2	C5	H23	110.087
C2	C5	H24	110.087	C2	C8	C4	109.722
C2	C8	H21	110.087	C2	C8	H22	110.087
C2	C10	C3	109.722	C2	C10	H17	110.087
C2	C10	H18	110.087	C3	C6	C4	109.722
C3	C6	H25	110.087	C3	C6	H26	110.087
C3	C7	H19	110.087	C3	C7	H20	110.087
C3	C10	H17	110.087	C3	C10	H18	110.087
C4	C6	H25	110.087	C4	C6	H26	110.087
C4	C8	H21	110.087	C4	C8	H22	110.087
C4	C9	H15	110.087	C4	C9	H16	110.087
C5	C1	C7	109.346	C5	C1	C9	109.346
C5	C1	H11	109.596	C5	C2	C8	109.346
C5	C2	C10	109.346	C5	C2	H12	109.596
C6	C3	C7	109.346	C6	C3	C10	109.346
C6	C3	H13	109.596	C6	C4	C8	109.346
C6	C4	C9	109.346	C6	C4	H14	109.596
C7	C1	C9	109.346	C7	C1	H11	109.596
C7	C3	C10	109.346	C7	C3	H13	109.596
C8	C2	C10	109.346	C8	C2	H12	109.596
C8	C4	C9	109.346	C8	C4	H14	109.596
C9	C1	H11	109.596	C9	C4	H14	109.596
C10	C2	H12	109.596	C10	C3	H13	109.596
H15	C9	H16	106.732	H17	C10	H18	106.732
H19	C7	H20	106.732	H21	C8	H22	106.732
H23	C5	H24	106.732	H25	C6	H26	106.732

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.197
2	C	0.197
3	C	0.197
4	C	0.197
5	C	-0.278
6	C	-0.278
7	C	-0.278
8	C	-0.278
9	C	-0.278
10	C	-0.278
11	H	0.058
12	H	0.058
13	H	0.058
14	H	0.058
15	H	0.054
16	H	0.054
17	H	0.054
18	H	0.054
19	H	0.054
20	H	0.054
21	H	0.054
22	H	0.054
23	H	0.054
24	H	0.054
25	H	0.054
26	H	0.054

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.062	0.000	0.000
y	0.000	-64.062	0.000
z	0.000	0.000	-64.062

Traceless
	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

Polar
3z²-r²	0.000
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	14.620	0.000	0.000
y	0.000	14.620	0.000
z	0.000	0.000	14.620

<r²> (average value of r²) Å²

<r²>	316.086
(<r²>)^1/2	17.779

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: HF/Def2TZVPP

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)