CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-390.471008
Energy at 298.15K	-390.491993
HF Energy	-390.471008
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2998	2940	0.00
2	A₁	2963	2905	0.00
3	A₁	1526	1496	0.00
4	A₁	1043	1023	0.00
5	A₁	746	732	0.00
6	A₂	1123	1101	0.00
7	E	2968	2910	0.00
7	E	2968	2910	0.00
8	E	1487	1458	0.00
8	E	1487	1458	0.00
9	E	1397	1369	0.00
9	E	1397	1369	0.00
10	E	1230	1206	0.00
10	E	1230	1206	0.00
11	E	911	893	0.00
11	E	911	893	0.00
12	E	415	407	0.00
12	E	415	407	0.00
13	T₁	3008	2949	0.00
13	T₁	3008	2949	0.00
13	T₁	3008	2949	0.00
14	T₁	1338	1312	0.00
14	T₁	1338	1312	0.00
14	T₁	1338	1312	0.00
15	T₁	1305	1280	0.00
15	T₁	1305	1280	0.00
15	T₁	1305	1280	0.00
16	T₁	1121	1099	0.00
16	T₁	1121	1099	0.00
16	T₁	1121	1099	0.00
17	T₁	1046	1026	0.00
17	T₁	1046	1026	0.00
17	T₁	1046	1026	0.00
18	T₁	900	882	0.00
18	T₁	900	882	0.00
18	T₁	900	882	0.00
19	T₁	344	338	0.00
19	T₁	344	338	0.00
19	T₁	344	338	0.00
20	T₂	3014	2955	102.40
20	T₂	3014	2955	102.40
20	T₂	3014	2955	102.40
21	T₂	2986	2928	186.12
21	T₂	2986	2928	186.12
21	T₂	2986	2928	186.12
22	T₂	2966	2908	21.26
22	T₂	2966	2908	21.26
22	T₂	2966	2908	21.26
23	T₂	1502	1472	6.74
23	T₂	1502	1472	6.74
23	T₂	1502	1472	6.74
24	T₂	1381	1354	1.22
24	T₂	1381	1354	1.22
24	T₂	1381	1354	1.22
25	T₂	1326	1300	0.31
25	T₂	1326	1300	0.31
25	T₂	1326	1300	0.31
26	T₂	1112	1090	2.73
26	T₂	1112	1090	2.73
26	T₂	1112	1090	2.73
27	T₂	974	955	1.05
27	T₂	974	955	1.05
27	T₂	974	955	1.05
28	T₂	809	794	0.24
28	T₂	809	794	0.24
28	T₂	809	794	0.24
29	T₂	654	641	0.02
29	T₂	654	641	0.02
29	T₂	654	641	0.02
30	T₂	462	453	0.12
30	T₂	462	453	0.12
30	T₂	462	453	0.12

Unscaled Zero Point Vibrational Energy (zpe) 52981.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 51942.8 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 B97D3/6-31G*

A	B	C
0.05582	0.05582	0.05582

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

Geometric Data calculated at B97D3/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.893	0.893	0.893
C2	-0.893	-0.893	0.893
C3	-0.893	0.893	-0.893
C4	0.893	-0.893	-0.893
C5	0.000	0.000	1.782
C6	0.000	0.000	-1.782
C7	0.000	1.782	0.000
C8	0.000	-1.782	0.000
C9	1.782	0.000	0.000
C10	-1.782	0.000	0.000
H11	1.529	1.529	1.529
H12	-1.529	-1.529	1.529
H13	-1.529	1.529	-1.529
H14	1.529	-1.529	-1.529
H15	2.437	-0.627	0.627
H16	2.437	0.627	-0.627
H17	-2.437	-0.627	-0.627
H18	-2.437	0.627	0.627
H19	-0.627	2.437	0.627
H20	0.627	2.437	-0.627
H21	0.627	-2.437	0.627
H22	-0.627	-2.437	-0.627
H23	-0.627	0.627	2.437
H24	0.627	-0.627	2.437
H25	0.627	0.627	-2.437
H26	-0.627	-0.627	-2.437

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		2.5255	2.5255	2.5255	1.5441	2.9576	1.5441	2.9576	1.5441	2.9576	1.1022	3.4841	3.4841	3.4841	2.1831	2.1831	3.9636	3.3513	2.1831	2.1831	3.3513	3.9636	2.1831	2.1831	3.3513	3.9636
C2	2.5255		2.5255	2.5255	1.5441	2.9576	2.9576	1.5441	2.9576	1.5441	3.4841	1.1022	3.4841	3.4841	3.3513	3.9636	2.1831	2.1831	3.3513	3.9636	2.1831	2.1831	2.1831	2.1831	3.9636	3.3513
C3	2.5255	2.5255		2.5255	2.9576	1.5441	1.5441	2.9576	2.9576	1.5441	3.4841	3.4841	1.1022	3.4841	3.9636	3.3513	2.1831	2.1831	2.1831	2.1831	3.9636	3.3513	3.3513	3.9636	2.1831	2.1831
C4	2.5255	2.5255	2.5255		2.9576	1.5441	2.9576	1.5441	1.5441	2.9576	3.4841	3.4841	3.4841	1.1022	2.1831	2.1831	3.3513	3.9636	3.9636	3.3513	2.1831	2.1831	3.9636	3.3513	2.1831	2.1831
C5	1.5441	1.5441	2.9576	2.9576		3.5631	2.5195	2.5195	2.5195	2.5195	2.1774	2.1774	3.9546	3.9546	2.7688	3.4835	3.4835	2.7688	2.7688	3.4835	2.7688	3.4835	1.1029	1.1029	4.3110	4.3110
C6	2.9576	2.9576	1.5441	1.5441	3.5631		2.5195	2.5195	2.5195	2.5195	3.9546	3.9546	2.1774	2.1774	3.4835	2.7688	2.7688	3.4835	3.4835	2.7688	3.4835	2.7688	4.3110	4.3110	1.1029	1.1029
C7	1.5441	2.9576	1.5441	2.9576	2.5195	2.5195		3.5631	2.5195	2.5195	2.1774	3.9546	2.1774	3.9546	3.4835	2.7688	3.4835	2.7688	1.1029	1.1029	4.3110	4.3110	2.7688	3.4835	2.7688	3.4835
C8	2.9576	1.5441	2.9576	1.5441	2.5195	2.5195	3.5631		2.5195	2.5195	3.9546	2.1774	3.9546	2.1774	2.7688	3.4835	2.7688	3.4835	4.3110	4.3110	1.1029	1.1029	3.4835	2.7688	3.4835	2.7688
C9	1.5441	2.9576	2.9576	1.5441	2.5195	2.5195	2.5195	2.5195		3.5631	2.1774	3.9546	3.9546	2.1774	1.1029	1.1029	4.3110	4.3110	3.4835	2.7688	2.7688	3.4835	3.4835	2.7688	2.7688	3.4835
C10	2.9576	1.5441	1.5441	2.9576	2.5195	2.5195	2.5195	2.5195	3.5631		3.9546	2.1774	2.1774	3.9546	4.3110	4.3110	1.1029	1.1029	2.7688	3.4835	3.4835	2.7688	2.7688	3.4835	3.4835	2.7688
H11	1.1022	3.4841	3.4841	3.4841	2.1774	3.9546	2.1774	3.9546	2.1774	3.9546		4.3254	4.3254	4.3254	2.5076	2.5076	5.0032	4.1666	2.5076	2.5076	4.1666	5.0032	2.5076	2.5076	4.1666	5.0032
H12	3.4841	1.1022	3.4841	3.4841	2.1774	3.9546	3.9546	2.1774	3.9546	2.1774	4.3254		4.3254	4.3254	4.1666	5.0032	2.5076	2.5076	4.1666	5.0032	2.5076	2.5076	2.5076	2.5076	5.0032	4.1666
H13	3.4841	3.4841	1.1022	3.4841	3.9546	2.1774	2.1774	3.9546	3.9546	2.1774	4.3254	4.3254		4.3254	5.0032	4.1666	2.5076	2.5076	2.5076	2.5076	5.0032	4.1666	4.1666	5.0032	2.5076	2.5076
H14	3.4841	3.4841	3.4841	1.1022	3.9546	2.1774	3.9546	2.1774	2.1774	3.9546	4.3254	4.3254	4.3254		2.5076	2.5076	4.1666	5.0032	5.0032	4.1666	2.5076	2.5076	5.0032	4.1666	2.5076	2.5076
H15	2.1831	3.3513	3.9636	2.1831	2.7688	3.4835	3.4835	2.7688	1.1029	4.3110	2.5076	4.1666	5.0032	2.5076		1.7736	5.0331	5.0331	4.3335	3.7735	2.5599	3.7735	3.7735	2.5599	3.7735	4.3335
H16	2.1831	3.9636	3.3513	2.1831	3.4835	2.7688	2.7688	3.4835	1.1029	4.3110	2.5076	5.0032	4.1666	2.5076	1.7736		5.0331	5.0331	3.7735	2.5599	3.7735	4.3335	4.3335	3.7735	2.5599	3.7735
H17	3.9636	2.1831	2.1831	3.3513	3.4835	2.7688	3.4835	2.7688	4.3110	1.1029	5.0032	2.5076	2.5076	4.1666	5.0331	5.0331		1.7736	3.7735	4.3335	3.7735	2.5599	3.7735	4.3335	3.7735	2.5599
H18	3.3513	2.1831	2.1831	3.9636	2.7688	3.4835	2.7688	3.4835	4.3110	1.1029	4.1666	2.5076	2.5076	5.0032	5.0331	5.0331	1.7736		2.5599	3.7735	4.3335	3.7735	2.5599	3.7735	4.3335	3.7735
H19	2.1831	3.3513	2.1831	3.9636	2.7688	3.4835	1.1029	4.3110	3.4835	2.7688	2.5076	4.1666	2.5076	5.0032	4.3335	3.7735	3.7735	2.5599		1.7736	5.0331	5.0331	2.5599	3.7735	3.7735	4.3335
H20	2.1831	3.9636	2.1831	3.3513	3.4835	2.7688	1.1029	4.3110	2.7688	3.4835	2.5076	5.0032	2.5076	4.1666	3.7735	2.5599	4.3335	3.7735	1.7736		5.0331	5.0331	3.7735	4.3335	2.5599	3.7735
H21	3.3513	2.1831	3.9636	2.1831	2.7688	3.4835	4.3110	1.1029	2.7688	3.4835	4.1666	2.5076	5.0032	2.5076	2.5599	3.7735	3.7735	4.3335	5.0331	5.0331		1.7736	3.7735	2.5599	4.3335	3.7735
H22	3.9636	2.1831	3.3513	2.1831	3.4835	2.7688	4.3110	1.1029	3.4835	2.7688	5.0032	2.5076	4.1666	2.5076	3.7735	4.3335	2.5599	3.7735	5.0331	5.0331	1.7736		4.3335	3.7735	3.7735	2.5599
H23	2.1831	2.1831	3.3513	3.9636	1.1029	4.3110	2.7688	3.4835	3.4835	2.7688	2.5076	2.5076	4.1666	5.0032	3.7735	4.3335	3.7735	2.5599	2.5599	3.7735	3.7735	4.3335		1.7736	5.0331	5.0331
H24	2.1831	2.1831	3.9636	3.3513	1.1029	4.3110	3.4835	2.7688	2.7688	3.4835	2.5076	2.5076	5.0032	4.1666	2.5599	3.7735	4.3335	3.7735	3.7735	4.3335	2.5599	3.7735	1.7736		5.0331	5.0331
H25	3.3513	3.9636	2.1831	2.1831	4.3110	1.1029	2.7688	3.4835	2.7688	3.4835	4.1666	5.0032	2.5076	2.5076	3.7735	2.5599	3.7735	4.3335	3.7735	2.5599	4.3335	3.7735	5.0331	5.0331		1.7736
H26	3.9636	3.3513	2.1831	2.1831	4.3110	1.1029	3.4835	2.7688	3.4835	2.7688	5.0032	4.1666	2.5076	2.5076	4.3335	3.7735	2.5599	3.7735	4.3335	3.7735	3.7735	2.5599	5.0331	5.0331	1.7736

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.737	C1	C5	H23	110.033
C1	C5	H24	110.033	C1	C7	C3	109.737
C1	C7	H19	110.033	C1	C7	H20	110.033
C1	C9	C4	109.737	C1	C9	H15	110.033
C1	C9	H16	110.033	C2	C5	H23	110.033
C2	C5	H24	110.033	C2	C8	C4	109.737
C2	C8	H21	110.033	C2	C8	H22	110.033
C2	C10	C3	109.737	C2	C10	H17	110.033
C2	C10	H18	110.033	C3	C6	C4	109.737
C3	C6	H25	110.033	C3	C6	H26	110.033
C3	C7	H19	110.033	C3	C7	H20	110.033
C3	C10	H17	110.033	C3	C10	H18	110.033
C4	C6	H25	110.033	C4	C6	H26	110.033
C4	C8	H21	110.033	C4	C8	H22	110.033
C4	C9	H15	110.033	C4	C9	H16	110.033
C5	C1	C7	109.338	C5	C1	C9	109.338
C5	C1	H11	109.604	C5	C2	C8	109.338
C5	C2	C10	109.338	C5	C2	H12	109.604
C6	C3	C7	109.338	C6	C3	C10	109.338
C6	C3	H13	109.604	C6	C4	C8	109.338
C6	C4	C9	109.338	C6	C4	H14	109.604
C7	C1	C9	109.338	C7	C1	H11	109.604
C7	C3	C10	109.338	C7	C3	H13	109.604
C8	C2	C10	109.338	C8	C2	H12	109.604
C8	C4	C9	109.338	C8	C4	H14	109.604
C9	C1	H11	109.604	C9	C4	H14	109.604
C10	C2	H12	109.604	C10	C3	H13	109.604
H15	C9	H16	106.933	H17	C10	H18	106.933
H19	C7	H20	106.933	H21	C8	H22	106.933
H23	C5	H24	106.933	H25	C6	H26	106.933

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.096
2	C	-0.096
3	C	-0.096
4	C	-0.096
5	C	-0.272
6	C	-0.272
7	C	-0.272
8	C	-0.272
9	C	-0.272
10	C	-0.272
11	H	0.119
12	H	0.119
13	H	0.119
14	H	0.119
15	H	0.128
16	H	0.128
17	H	0.128
18	H	0.128
19	H	0.128
20	H	0.128
21	H	0.128
22	H	0.128
23	H	0.128
24	H	0.128
25	H	0.128
26	H	0.128

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	-62.964	0.000	0.000
y	0.000	-62.964	0.000
z	0.000	0.000	-62.964

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	14.306	0.000	0.000
y	0.000	14.306	0.000
z	0.000	0.000	14.306

<r²> (average value of r²) Å²

<r²>	319.775
(<r²>)^1/2	17.882

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B97D3/6-31G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)