CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-390.502242
Energy at 298.15K	-390.523035
Nuclear repulsion energy	590.171586

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2965	2949	0.00
2	A₁	2931	2915	0.00
3	A₁	1491	1483	0.00
4	A₁	1024	1019	0.00
5	A₁	723	719	0.00
6	A₂	1099	1093	0.00
7	E	2937	2921	0.00
7	E	2937	2921	0.00
8	E	1455	1447	0.00
8	E	1455	1447	0.00
9	E	1358	1351	0.00
9	E	1358	1351	0.00
10	E	1202	1196	0.00
10	E	1202	1196	0.00
11	E	881	876	0.00
11	E	881	876	0.00
12	E	407	404	0.00
12	E	407	404	0.00
13	T₁	2971	2955	0.00
13	T₁	2971	2955	0.00
13	T₁	2971	2955	0.00
14	T₁	1312	1305	0.00
14	T₁	1312	1305	0.00
14	T₁	1312	1305	0.00
15	T₁	1267	1260	0.00
15	T₁	1267	1260	0.00
15	T₁	1267	1260	0.00
16	T₁	1101	1095	0.00
16	T₁	1101	1095	0.00
16	T₁	1101	1095	0.00
17	T₁	1011	1006	0.00
17	T₁	1011	1006	0.00
17	T₁	1011	1006	0.00
18	T₁	880	875	0.00
18	T₁	880	875	0.00
18	T₁	880	875	0.00
19	T₁	338	336	0.00
19	T₁	338	336	0.00
19	T₁	338	336	0.00
20	T₂	2975	2959	109.90
20	T₂	2975	2959	109.90
20	T₂	2975	2959	109.90
21	T₂	2953	2937	195.64
21	T₂	2953	2937	195.64
21	T₂	2953	2937	195.64
22	T₂	2934	2919	18.81
22	T₂	2934	2919	18.81
22	T₂	2934	2919	18.81
23	T₂	1468	1460	8.37
23	T₂	1468	1460	8.37
23	T₂	1468	1460	8.37
24	T₂	1348	1341	0.19
24	T₂	1348	1341	0.19
24	T₂	1348	1341	0.19
25	T₂	1289	1282	0.12
25	T₂	1289	1282	0.12
25	T₂	1289	1282	0.12
26	T₂	1087	1081	3.08
26	T₂	1087	1081	3.08
26	T₂	1087	1081	3.08
27	T₂	947	942	0.88
27	T₂	947	942	0.88
27	T₂	947	942	0.88
28	T₂	784	780	0.56
28	T₂	784	780	0.56
28	T₂	784	780	0.56
29	T₂	640	637	0.04
29	T₂	640	637	0.04
29	T₂	640	637	0.04
30	T₂	450	448	0.18
30	T₂	450	448	0.18
30	T₂	450	448	0.18

Unscaled Zero Point Vibrational Energy (zpe) 51983.7 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 51708.2 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 BLYP/6-31+G**

A	B	C
0.05495	0.05495	0.05495

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.900	0.900	0.900
C2	-0.900	-0.900	0.900
C3	-0.900	0.900	-0.900
C4	0.900	-0.900	-0.900
C5	0.000	0.000	1.796
C6	0.000	0.000	-1.796
C7	0.000	1.796	0.000
C8	0.000	-1.796	0.000
C9	1.796	0.000	0.000
C10	-1.796	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	2.456	-0.628	0.628
H16	2.456	0.628	-0.628
H17	-2.456	-0.628	-0.628
H18	-2.456	0.628	0.628
H19	-0.628	2.456	0.628
H20	0.628	2.456	-0.628
H21	0.628	-2.456	0.628
H22	-0.628	-2.456	-0.628
H23	-0.628	0.628	2.456
H24	0.628	-0.628	2.456
H25	0.628	0.628	-2.456
H26	-0.628	-0.628	-2.456

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		2.5466	2.5466	2.5466	1.5569	2.9822	1.5569	2.9822	1.5569	2.9822	1.1053	3.5075	3.5075	3.5075	2.1974	2.1974	3.9916	3.3782	2.1974	2.1974	3.3782	3.9916	2.1974	2.1974	3.3782	3.9916
C2	2.5466		2.5466	2.5466	1.5569	2.9822	2.9822	1.5569	2.9822	1.5569	3.5075	1.1053	3.5075	3.5075	3.3782	3.9916	2.1974	2.1974	3.3782	3.9916	2.1974	2.1974	2.1974	2.1974	3.9916	3.3782
C3	2.5466	2.5466		2.5466	2.9822	1.5569	1.5569	2.9822	2.9822	1.5569	3.5075	3.5075	1.1053	3.5075	3.9916	3.3782	2.1974	2.1974	2.1974	2.1974	3.9916	3.3782	3.3782	3.9916	2.1974	2.1974
C4	2.5466	2.5466	2.5466		2.9822	1.5569	2.9822	1.5569	1.5569	2.9822	3.5075	3.5075	3.5075	1.1053	2.1974	2.1974	3.3782	3.9916	3.9916	3.3782	2.1974	2.1974	3.9916	3.3782	2.1974	2.1974
C5	1.5569	1.5569	2.9822	2.9822		3.5927	2.5404	2.5404	2.5404	2.5404	2.1909	2.1909	3.9818	3.9818	2.7912	3.5072	3.5072	2.7912	2.7912	3.5072	2.7912	3.5072	1.1057	1.1057	4.3438	4.3438
C6	2.9822	2.9822	1.5569	1.5569	3.5927		2.5404	2.5404	2.5404	2.5404	3.9818	3.9818	2.1909	2.1909	3.5072	2.7912	2.7912	3.5072	3.5072	2.7912	3.5072	2.7912	4.3438	4.3438	1.1057	1.1057
C7	1.5569	2.9822	1.5569	2.9822	2.5404	2.5404		3.5927	2.5404	2.5404	2.1909	3.9818	2.1909	3.9818	3.5072	2.7912	3.5072	2.7912	1.1057	1.1057	4.3438	4.3438	2.7912	3.5072	2.7912	3.5072
C8	2.9822	1.5569	2.9822	1.5569	2.5404	2.5404	3.5927		2.5404	2.5404	3.9818	2.1909	3.9818	2.1909	2.7912	3.5072	2.7912	3.5072	4.3438	4.3438	1.1057	1.1057	3.5072	2.7912	3.5072	2.7912
C9	1.5569	2.9822	2.9822	1.5569	2.5404	2.5404	2.5404	2.5404		3.5927	2.1909	3.9818	3.9818	2.1909	1.1057	1.1057	4.3438	4.3438	3.5072	2.7912	2.7912	3.5072	3.5072	2.7912	2.7912	3.5072
C10	2.9822	1.5569	1.5569	2.9822	2.5404	2.5404	2.5404	2.5404	3.5927		3.9818	2.1909	2.1909	3.9818	4.3438	4.3438	1.1057	1.1057	2.7912	3.5072	3.5072	2.7912	2.7912	3.5072	3.5072	2.7912
H11	1.1053	3.5075	3.5075	3.5075	2.1909	3.9818	2.1909	3.9818	2.1909	3.9818		4.3514	4.3514	4.3514	2.5225	2.5225	5.0337	4.1968	2.5225	2.5225	4.1968	5.0337	2.5225	2.5225	4.1968	5.0337
H12	3.5075	1.1053	3.5075	3.5075	2.1909	3.9818	3.9818	2.1909	3.9818	2.1909	4.3514		4.3514	4.3514	4.1968	5.0337	2.5225	2.5225	4.1968	5.0337	2.5225	2.5225	2.5225	2.5225	5.0337	4.1968
H13	3.5075	3.5075	1.1053	3.5075	3.9818	2.1909	2.1909	3.9818	3.9818	2.1909	4.3514	4.3514		4.3514	5.0337	4.1968	2.5225	2.5225	2.5225	2.5225	5.0337	4.1968	4.1968	5.0337	2.5225	2.5225
H14	3.5075	3.5075	3.5075	1.1053	3.9818	2.1909	3.9818	2.1909	2.1909	3.9818	4.3514	4.3514	4.3514		2.5225	2.5225	4.1968	5.0337	5.0337	4.1968	2.5225	2.5225	5.0337	4.1968	2.5225	2.5225
H15	2.1974	3.3782	3.9916	2.1974	2.7912	3.5072	3.5072	2.7912	1.1057	4.3438	2.5225	4.1968	5.0337	2.5225		1.7751	5.0695	5.0695	4.3606	3.7981	2.5855	3.7981	3.7981	2.5855	3.7981	4.3606
H16	2.1974	3.9916	3.3782	2.1974	3.5072	2.7912	2.7912	3.5072	1.1057	4.3438	2.5225	5.0337	4.1968	2.5225	1.7751		5.0695	5.0695	3.7981	2.5855	3.7981	4.3606	4.3606	3.7981	2.5855	3.7981
H17	3.9916	2.1974	2.1974	3.3782	3.5072	2.7912	3.5072	2.7912	4.3438	1.1057	5.0337	2.5225	2.5225	4.1968	5.0695	5.0695		1.7751	3.7981	4.3606	3.7981	2.5855	3.7981	4.3606	3.7981	2.5855
H18	3.3782	2.1974	2.1974	3.9916	2.7912	3.5072	2.7912	3.5072	4.3438	1.1057	4.1968	2.5225	2.5225	5.0337	5.0695	5.0695	1.7751		2.5855	3.7981	4.3606	3.7981	2.5855	3.7981	4.3606	3.7981
H19	2.1974	3.3782	2.1974	3.9916	2.7912	3.5072	1.1057	4.3438	3.5072	2.7912	2.5225	4.1968	2.5225	5.0337	4.3606	3.7981	3.7981	2.5855		1.7751	5.0695	5.0695	2.5855	3.7981	3.7981	4.3606
H20	2.1974	3.9916	2.1974	3.3782	3.5072	2.7912	1.1057	4.3438	2.7912	3.5072	2.5225	5.0337	2.5225	4.1968	3.7981	2.5855	4.3606	3.7981	1.7751		5.0695	5.0695	3.7981	4.3606	2.5855	3.7981
H21	3.3782	2.1974	3.9916	2.1974	2.7912	3.5072	4.3438	1.1057	2.7912	3.5072	4.1968	2.5225	5.0337	2.5225	2.5855	3.7981	3.7981	4.3606	5.0695	5.0695		1.7751	3.7981	2.5855	4.3606	3.7981
H22	3.9916	2.1974	3.3782	2.1974	3.5072	2.7912	4.3438	1.1057	3.5072	2.7912	5.0337	2.5225	4.1968	2.5225	3.7981	4.3606	2.5855	3.7981	5.0695	5.0695	1.7751		4.3606	3.7981	3.7981	2.5855
H23	2.1974	2.1974	3.3782	3.9916	1.1057	4.3438	2.7912	3.5072	3.5072	2.7912	2.5225	2.5225	4.1968	5.0337	3.7981	4.3606	3.7981	2.5855	2.5855	3.7981	3.7981	4.3606		1.7751	5.0695	5.0695
H24	2.1974	2.1974	3.9916	3.3782	1.1057	4.3438	3.5072	2.7912	2.7912	3.5072	2.5225	2.5225	5.0337	4.1968	2.5855	3.7981	4.3606	3.7981	3.7981	4.3606	2.5855	3.7981	1.7751		5.0695	5.0695
H25	3.3782	3.9916	2.1974	2.1974	4.3438	1.1057	2.7912	3.5072	2.7912	3.5072	4.1968	5.0337	2.5225	2.5225	3.7981	2.5855	3.7981	4.3606	3.7981	2.5855	4.3606	3.7981	5.0695	5.0695		1.7751
H26	3.9916	3.3782	2.1974	2.1974	4.3438	1.1057	3.5072	2.7912	3.5072	2.7912	5.0337	4.1968	2.5225	2.5225	4.3606	3.7981	2.5855	3.7981	4.3606	3.7981	3.7981	2.5855	5.0695	5.0695	1.7751

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.732	C1	C5	H23	110.073
C1	C5	H24	110.073	C1	C7	C3	109.732
C1	C7	H19	110.073	C1	C7	H20	110.073
C1	C9	C4	109.732	C1	C9	H15	110.073
C1	C9	H16	110.073	C2	C5	H23	110.073
C2	C5	H24	110.073	C2	C8	C4	109.732
C2	C8	H21	110.073	C2	C8	H22	110.073
C2	C10	C3	109.732	C2	C10	H17	110.073
C2	C10	H18	110.073	C3	C6	C4	109.732
C3	C6	H25	110.073	C3	C6	H26	110.073
C3	C7	H19	110.073	C3	C7	H20	110.073
C3	C10	H17	110.073	C3	C10	H18	110.073
C4	C6	H25	110.073	C4	C6	H26	110.073
C4	C8	H21	110.073	C4	C8	H22	110.073
C4	C9	H15	110.073	C4	C9	H16	110.073
C5	C1	C7	109.341	C5	C1	C9	109.341
C5	C1	H11	109.601	C5	C2	C8	109.341
C5	C2	C10	109.341	C5	C2	H12	109.601
C6	C3	C7	109.341	C6	C3	C10	109.341
C6	C3	H13	109.601	C6	C4	C8	109.341
C6	C4	C9	109.341	C6	C4	H14	109.601
C7	C1	C9	109.341	C7	C1	H11	109.601
C7	C3	C10	109.341	C7	C3	H13	109.601
C8	C2	C10	109.341	C8	C2	H12	109.601
C8	C4	C9	109.341	C8	C4	H14	109.601
C9	C1	H11	109.601	C9	C4	H14	109.601
C10	C2	H12	109.601	C10	C3	H13	109.601
H15	C9	H16	106.777	H17	C10	H18	106.777
H19	C7	H20	106.777	H21	C8	H22	106.777
H23	C5	H24	106.777	H25	C6	H26	106.777

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.272
2	C	0.272
3	C	0.272
4	C	0.272
5	C	-0.508
6	C	-0.508
7	C	-0.508
8	C	-0.508
9	C	-0.508
10	C	-0.508
11	H	0.108
12	H	0.108
13	H	0.108
14	H	0.108
15	H	0.127
16	H	0.127
17	H	0.127
18	H	0.127
19	H	0.127
20	H	0.127
21	H	0.127
22	H	0.127
23	H	0.127
24	H	0.127
25	H	0.127
26	H	0.127

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	-65.278	0.000	0.000
y	0.000	-65.278	0.000
z	0.000	0.000	-65.278

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	16.413	0.000	0.000
y	0.000	16.413	0.000
z	0.000	0.000	16.413

<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: BLYP/6-31+G**

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)