CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-66.140560
Energy at 298.15K	-66.161395
Nuclear repulsion energy	316.899192

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3046	2942	0.00
2	A₁	3008	2905	0.00
3	A₁	1525	1473	0.00
4	A₁	1035	1000	0.00
5	A₁	745	720	0.00
6	A₂	1119	1081	0.00
7	E	3013	2910	0.00
7	E	3013	2910	0.00
8	E	1487	1436	0.00
8	E	1487	1436	0.00
9	E	1402	1354	0.00
9	E	1402	1354	0.00
10	E	1228	1186	0.00
10	E	1228	1186	0.00
11	E	915	884	0.00
11	E	915	884	0.00
12	E	402	388	0.00
12	E	402	388	0.00
13	T₁	3052	2948	0.00
13	T₁	3052	2948	0.00
13	T₁	3052	2948	0.00
14	T₁	1337	1291	0.00
14	T₁	1337	1291	0.00
14	T₁	1337	1291	0.00
15	T₁	1318	1273	0.00
15	T₁	1318	1273	0.00
15	T₁	1318	1273	0.00
16	T₁	1119	1081	0.00
16	T₁	1119	1081	0.00
16	T₁	1119	1081	0.00
17	T₁	1054	1018	0.00
17	T₁	1054	1018	0.00
17	T₁	1054	1018	0.00
18	T₁	880	849	0.00
18	T₁	880	849	0.00
18	T₁	880	849	0.00
19	T₁	329	318	0.00
19	T₁	329	318	0.00
19	T₁	329	318	0.00
20	T₂	3061	2956	120.96
20	T₂	3061	2956	120.96
20	T₂	3061	2956	120.96
21	T₂	3031	2927	224.09
21	T₂	3031	2927	224.09
21	T₂	3031	2927	224.09
22	T₂	3010	2907	16.36
22	T₂	3010	2907	16.36
22	T₂	3010	2907	16.36
23	T₂	1502	1451	8.37
23	T₂	1502	1451	8.37
23	T₂	1502	1451	8.37
24	T₂	1379	1332	0.00
24	T₂	1379	1332	0.00
24	T₂	1379	1332	0.00
25	T₂	1343	1297	0.76
25	T₂	1343	1297	0.76
25	T₂	1343	1297	0.76
26	T₂	1107	1069	5.53
26	T₂	1107	1069	5.53
26	T₂	1107	1069	5.53
27	T₂	972	939	2.17
27	T₂	972	939	2.17
27	T₂	972	939	2.17
28	T₂	808	780	0.91
28	T₂	808	780	0.91
28	T₂	808	780	0.91
29	T₂	641	619	0.00
29	T₂	641	619	0.00
29	T₂	641	619	0.00
30	T₂	448	433	0.01
30	T₂	448	433	0.01
30	T₂	448	433	0.01

Unscaled Zero Point Vibrational Energy (zpe) 53274.1 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 51446.8 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 B3LYP/CEP-31G*

A	B	C
0.05509	0.05509	0.05509

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.899	0.899	0.899
C2	-0.899	-0.899	0.899
C3	-0.899	0.899	-0.899
C4	0.899	-0.899	-0.899
C5	0.000	0.000	1.794
C6	0.000	0.000	-1.794
C7	0.000	1.794	0.000
C8	0.000	-1.794	0.000
C9	1.794	0.000	0.000
C10	-1.794	0.000	0.000
H11	1.538	1.538	1.538
H12	-1.538	-1.538	1.538
H13	-1.538	1.538	-1.538
H14	1.538	-1.538	-1.538
H15	2.452	-0.629	0.629
H16	2.452	0.629	-0.629
H17	-2.452	-0.629	-0.629
H18	-2.452	0.629	0.629
H19	-0.629	2.452	0.629
H20	0.629	2.452	-0.629
H21	0.629	-2.452	0.629
H22	-0.629	-2.452	-0.629
H23	-0.629	0.629	2.452
H24	0.629	-0.629	2.452
H25	0.629	0.629	-2.452
H26	-0.629	-0.629	-2.452

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		2.5435	2.5435	2.5435	1.5548	2.9782	1.5548	2.9782	1.5548	2.9782	1.1056	3.5048	3.5048	3.5048	2.1952	2.1952	3.9875	3.3730	2.1952	2.1952	3.3730	3.9875	2.1952	2.1952	3.3730	3.9875
C2	2.5435		2.5435	2.5435	1.5548	2.9782	2.9782	1.5548	2.9782	1.5548	3.5048	1.1056	3.5048	3.5048	3.3730	3.9875	2.1952	2.1952	3.3730	3.9875	2.1952	2.1952	2.1952	2.1952	3.9875	3.3730
C3	2.5435	2.5435		2.5435	2.9782	1.5548	1.5548	2.9782	2.9782	1.5548	3.5048	3.5048	1.1056	3.5048	3.9875	3.3730	2.1952	2.1952	2.1952	2.1952	3.9875	3.3730	3.3730	3.9875	2.1952	2.1952
C4	2.5435	2.5435	2.5435		2.9782	1.5548	2.9782	1.5548	1.5548	2.9782	3.5048	3.5048	3.5048	1.1056	2.1952	2.1952	3.3730	3.9875	3.9875	3.3730	2.1952	2.1952	3.9875	3.3730	2.1952	2.1952
C5	1.5548	1.5548	2.9782	2.9782		3.5876	2.5368	2.5368	2.5368	2.5368	2.1895	2.1895	3.9782	3.9782	2.7865	3.5037	3.5037	2.7865	2.7865	3.5037	2.7865	3.5037	1.1063	1.1063	4.3378	4.3378
C6	2.9782	2.9782	1.5548	1.5548	3.5876		2.5368	2.5368	2.5368	2.5368	3.9782	3.9782	2.1895	2.1895	3.5037	2.7865	2.7865	3.5037	3.5037	2.7865	3.5037	2.7865	4.3378	4.3378	1.1063	1.1063
C7	1.5548	2.9782	1.5548	2.9782	2.5368	2.5368		3.5876	2.5368	2.5368	2.1895	3.9782	2.1895	3.9782	3.5037	2.7865	3.5037	2.7865	1.1063	1.1063	4.3378	4.3378	2.7865	3.5037	2.7865	3.5037
C8	2.9782	1.5548	2.9782	1.5548	2.5368	2.5368	3.5876		2.5368	2.5368	3.9782	2.1895	3.9782	2.1895	2.7865	3.5037	2.7865	3.5037	4.3378	4.3378	1.1063	1.1063	3.5037	2.7865	3.5037	2.7865
C9	1.5548	2.9782	2.9782	1.5548	2.5368	2.5368	2.5368	2.5368		3.5876	2.1895	3.9782	3.9782	2.1895	1.1063	1.1063	4.3378	4.3378	3.5037	2.7865	2.7865	3.5037	3.5037	2.7865	2.7865	3.5037
C10	2.9782	1.5548	1.5548	2.9782	2.5368	2.5368	2.5368	2.5368	3.5876		3.9782	2.1895	2.1895	3.9782	4.3378	4.3378	1.1063	1.1063	2.7865	3.5037	3.5037	2.7865	2.7865	3.5037	3.5037	2.7865
H11	1.1056	3.5048	3.5048	3.5048	2.1895	3.9782	2.1895	3.9782	2.1895	3.9782		4.3489	4.3489	4.3489	2.5209	2.5209	5.0301	4.1915	2.5209	2.5209	4.1915	5.0301	2.5209	2.5209	4.1915	5.0301
H12	3.5048	1.1056	3.5048	3.5048	2.1895	3.9782	3.9782	2.1895	3.9782	2.1895	4.3489		4.3489	4.3489	4.1915	5.0301	2.5209	2.5209	4.1915	5.0301	2.5209	2.5209	2.5209	2.5209	5.0301	4.1915
H13	3.5048	3.5048	1.1056	3.5048	3.9782	2.1895	2.1895	3.9782	3.9782	2.1895	4.3489	4.3489		4.3489	5.0301	4.1915	2.5209	2.5209	2.5209	2.5209	5.0301	4.1915	4.1915	5.0301	2.5209	2.5209
H14	3.5048	3.5048	3.5048	1.1056	3.9782	2.1895	3.9782	2.1895	2.1895	3.9782	4.3489	4.3489	4.3489		2.5209	2.5209	4.1915	5.0301	5.0301	4.1915	2.5209	2.5209	5.0301	4.1915	2.5209	2.5209
H15	2.1952	3.3730	3.9875	2.1952	2.7865	3.5037	3.5037	2.7865	1.1063	4.3378	2.5209	4.1915	5.0301	2.5209		1.7783	5.0626	5.0626	4.3567	3.7942	2.5784	3.7942	3.7942	2.5784	3.7942	4.3567
H16	2.1952	3.9875	3.3730	2.1952	3.5037	2.7865	2.7865	3.5037	1.1063	4.3378	2.5209	5.0301	4.1915	2.5209	1.7783		5.0626	5.0626	3.7942	2.5784	3.7942	4.3567	4.3567	3.7942	2.5784	3.7942
H17	3.9875	2.1952	2.1952	3.3730	3.5037	2.7865	3.5037	2.7865	4.3378	1.1063	5.0301	2.5209	2.5209	4.1915	5.0626	5.0626		1.7783	3.7942	4.3567	3.7942	2.5784	3.7942	4.3567	3.7942	2.5784
H18	3.3730	2.1952	2.1952	3.9875	2.7865	3.5037	2.7865	3.5037	4.3378	1.1063	4.1915	2.5209	2.5209	5.0301	5.0626	5.0626	1.7783		2.5784	3.7942	4.3567	3.7942	2.5784	3.7942	4.3567	3.7942
H19	2.1952	3.3730	2.1952	3.9875	2.7865	3.5037	1.1063	4.3378	3.5037	2.7865	2.5209	4.1915	2.5209	5.0301	4.3567	3.7942	3.7942	2.5784		1.7783	5.0626	5.0626	2.5784	3.7942	3.7942	4.3567
H20	2.1952	3.9875	2.1952	3.3730	3.5037	2.7865	1.1063	4.3378	2.7865	3.5037	2.5209	5.0301	2.5209	4.1915	3.7942	2.5784	4.3567	3.7942	1.7783		5.0626	5.0626	3.7942	4.3567	2.5784	3.7942
H21	3.3730	2.1952	3.9875	2.1952	2.7865	3.5037	4.3378	1.1063	2.7865	3.5037	4.1915	2.5209	5.0301	2.5209	2.5784	3.7942	3.7942	4.3567	5.0626	5.0626		1.7783	3.7942	2.5784	4.3567	3.7942
H22	3.9875	2.1952	3.3730	2.1952	3.5037	2.7865	4.3378	1.1063	3.5037	2.7865	5.0301	2.5209	4.1915	2.5209	3.7942	4.3567	2.5784	3.7942	5.0626	5.0626	1.7783		4.3567	3.7942	3.7942	2.5784
H23	2.1952	2.1952	3.3730	3.9875	1.1063	4.3378	2.7865	3.5037	3.5037	2.7865	2.5209	2.5209	4.1915	5.0301	3.7942	4.3567	3.7942	2.5784	2.5784	3.7942	3.7942	4.3567		1.7783	5.0626	5.0626
H24	2.1952	2.1952	3.9875	3.3730	1.1063	4.3378	3.5037	2.7865	2.7865	3.5037	2.5209	2.5209	5.0301	4.1915	2.5784	3.7942	4.3567	3.7942	3.7942	4.3567	2.5784	3.7942	1.7783		5.0626	5.0626
H25	3.3730	3.9875	2.1952	2.1952	4.3378	1.1063	2.7865	3.5037	2.7865	3.5037	4.1915	5.0301	2.5209	2.5209	3.7942	2.5784	3.7942	4.3567	3.7942	2.5784	4.3567	3.7942	5.0626	5.0626		1.7783
H26	3.9875	3.3730	2.1952	2.1952	4.3378	1.1063	3.5037	2.7865	3.5037	2.7865	5.0301	4.1915	2.5209	2.5209	4.3567	3.7942	2.5784	3.7942	4.3567	3.7942	3.7942	2.5784	5.0626	5.0626	1.7783

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.755	C1	C5	H23	110.016
C1	C5	H24	110.016	C1	C7	C3	109.755
C1	C7	H19	110.016	C1	C7	H20	110.016
C1	C9	C4	109.755	C1	C9	H15	110.016
C1	C9	H16	110.016	C2	C5	H23	110.016
C2	C5	H24	110.016	C2	C8	C4	109.755
C2	C8	H21	110.016	C2	C8	H22	110.016
C2	C10	C3	109.755	C2	C10	H17	110.016
C2	C10	H18	110.016	C3	C6	C4	109.755
C3	C6	H25	110.016	C3	C6	H26	110.016
C3	C7	H19	110.016	C3	C7	H20	110.016
C3	C10	H17	110.016	C3	C10	H18	110.016
C4	C6	H25	110.016	C4	C6	H26	110.016
C4	C8	H21	110.016	C4	C8	H22	110.016
C4	C9	H15	110.016	C4	C9	H16	110.016
C5	C1	C7	109.329	C5	C1	C9	109.329
C5	C1	H11	109.613	C5	C2	C8	109.329
C5	C2	C10	109.329	C5	C2	H12	109.613
C6	C3	C7	109.329	C6	C3	C10	109.329
C6	C3	H13	109.613	C6	C4	C8	109.329
C6	C4	C9	109.329	C6	C4	H14	109.613
C7	C1	C9	109.329	C7	C1	H11	109.613
C7	C3	C10	109.329	C7	C3	H13	109.613
C8	C2	C10	109.329	C8	C2	H12	109.613
C8	C4	C9	109.329	C8	C4	H14	109.613
C9	C1	H11	109.613	C9	C4	H14	109.613
C10	C2	H12	109.613	C10	C3	H13	109.613
H15	C9	H16	106.982	H17	C10	H18	106.982
H19	C7	H20	106.982	H21	C8	H22	106.982
H23	C5	H24	106.982	H25	C6	H26	106.982

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.016
2	C	-0.016
3	C	-0.016
4	C	-0.016
5	C	-0.417
6	C	-0.417
7	C	-0.417
8	C	-0.417
9	C	-0.417
10	C	-0.417
11	H	0.172
12	H	0.172
13	H	0.172
14	H	0.172
15	H	0.156
16	H	0.156
17	H	0.156
18	H	0.156
19	H	0.156
20	H	0.156
21	H	0.156
22	H	0.156
23	H	0.156
24	H	0.156
25	H	0.156
26	H	0.156

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	-62.297	0.000	0.000
y	0.000	-62.297	0.000
z	0.000	0.000	-62.297

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	13.987	0.000	0.000
y	0.000	13.987	0.000
z	0.000	0.000	13.987

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)