CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-66.171097
Energy at 298.15K	-66.192065
Nuclear repulsion energy	317.571689

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-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3026	2934	0.00
2	A₁	2987	2896	0.00
3	A₁	1536	1489	0.00
4	A₁	1043	1011	0.00
5	A₁	742	719	0.00
6	A₂	1125	1091	0.00
7	E	2992	2900	0.00
7	E	2992	2900	0.00
8	E	1498	1452	0.00
8	E	1498	1452	0.00
9	E	1404	1361	0.00
9	E	1404	1361	0.00
10	E	1232	1194	0.00
10	E	1232	1194	0.00
11	E	910	882	0.00
11	E	910	882	0.00
12	E	409	397	0.00
12	E	409	397	0.00
13	T₁	3027	2935	0.00
13	T₁	3027	2935	0.00
13	T₁	3027	2935	0.00
14	T₁	1346	1304	0.00
14	T₁	1346	1304	0.00
14	T₁	1346	1304	0.00
15	T₁	1315	1275	0.00
15	T₁	1315	1275	0.00
15	T₁	1315	1275	0.00
16	T₁	1121	1087	0.00
16	T₁	1121	1087	0.00
16	T₁	1121	1087	0.00
17	T₁	1048	1015	0.00
17	T₁	1048	1015	0.00
17	T₁	1048	1015	0.00
18	T₁	898	870	0.00
18	T₁	898	870	0.00
18	T₁	898	870	0.00
19	T₁	336	326	0.00
19	T₁	336	326	0.00
19	T₁	336	326	0.00
20	T₂	3033	2941	135.36
20	T₂	3033	2941	135.36
20	T₂	3033	2941	135.36
21	T₂	3013	2921	202.03
21	T₂	3013	2921	202.03
21	T₂	3013	2921	202.03
22	T₂	2990	2899	27.99
22	T₂	2990	2899	27.99
22	T₂	2990	2899	27.99
23	T₂	1512	1466	8.67
23	T₂	1512	1466	8.67
23	T₂	1512	1466	8.67
24	T₂	1385	1343	0.30
24	T₂	1385	1343	0.30
24	T₂	1385	1343	0.30
25	T₂	1338	1297	0.28
25	T₂	1338	1297	0.28
25	T₂	1338	1297	0.28
26	T₂	1111	1077	3.63
26	T₂	1111	1077	3.63
26	T₂	1111	1077	3.63
27	T₂	971	941	1.29
27	T₂	971	941	1.29
27	T₂	971	941	1.29
28	T₂	804	780	0.57
28	T₂	804	780	0.57
28	T₂	804	780	0.57
29	T₂	649	629	0.06
29	T₂	649	629	0.06
29	T₂	649	629	0.06
30	T₂	453	439	0.13
30	T₂	453	439	0.13
30	T₂	453	439	0.13

Unscaled Zero Point Vibrational Energy (zpe) 53197.6 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 51569.8 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-121G*

A	B	C
0.05529	0.05529	0.05529

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.898	0.898	0.898
C2	-0.898	-0.898	0.898
C3	-0.898	0.898	-0.898
C4	0.898	-0.898	-0.898
C5	0.000	0.000	1.791
C6	0.000	0.000	-1.791
C7	0.000	1.791	0.000
C8	0.000	-1.791	0.000
C9	1.791	0.000	0.000
C10	-1.791	0.000	0.000
H11	1.533	1.533	1.533
H12	-1.533	-1.533	1.533
H13	-1.533	1.533	-1.533
H14	1.533	-1.533	-1.533
H15	2.448	-0.625	0.625
H16	2.448	0.625	-0.625
H17	-2.448	-0.625	-0.625
H18	-2.448	0.625	0.625
H19	-0.625	2.448	0.625
H20	0.625	2.448	-0.625
H21	0.625	-2.448	0.625
H22	-0.625	-2.448	-0.625
H23	-0.625	0.625	2.448
H24	0.625	-0.625	2.448
H25	0.625	0.625	-2.448
H26	-0.625	-0.625	-2.448

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		2.5400	2.5400	2.5400	1.5523	2.9736	1.5523	2.9736	1.5523	2.9736	1.1006	3.4969	3.4969	3.4969	2.1899	2.1899	3.9790	3.3681	2.1899	2.1899	3.3681	3.9790	2.1899	2.1899	3.3681	3.9790
C2	2.5400		2.5400	2.5400	1.5523	2.9736	2.9736	1.5523	2.9736	1.5523	3.4969	1.1006	3.4969	3.4969	3.3681	3.9790	2.1899	2.1899	3.3681	3.9790	2.1899	2.1899	2.1899	2.1899	3.9790	3.3681
C3	2.5400	2.5400		2.5400	2.9736	1.5523	1.5523	2.9736	2.9736	1.5523	3.4969	3.4969	1.1006	3.4969	3.9790	3.3681	2.1899	2.1899	2.1899	2.1899	3.9790	3.3681	3.3681	3.9790	2.1899	2.1899
C4	2.5400	2.5400	2.5400		2.9736	1.5523	2.9736	1.5523	1.5523	2.9736	3.4969	3.4969	3.4969	1.1006	2.1899	2.1899	3.3681	3.9790	3.9790	3.3681	2.1899	2.1899	3.9790	3.3681	2.1899	2.1899
C5	1.5523	1.5523	2.9736	2.9736		3.5813	2.5324	2.5324	2.5324	2.5324	2.1838	2.1838	3.9690	3.9690	2.7823	3.4952	3.4952	2.7823	2.7823	3.4952	2.7823	3.4952	1.1012	1.1012	4.3296	4.3296
C6	2.9736	2.9736	1.5523	1.5523	3.5813		2.5324	2.5324	2.5324	2.5324	3.9690	3.9690	2.1838	2.1838	3.4952	2.7823	2.7823	3.4952	3.4952	2.7823	3.4952	2.7823	4.3296	4.3296	1.1012	1.1012
C7	1.5523	2.9736	1.5523	2.9736	2.5324	2.5324		3.5813	2.5324	2.5324	2.1838	3.9690	2.1838	3.9690	3.4952	2.7823	3.4952	2.7823	1.1012	1.1012	4.3296	4.3296	2.7823	3.4952	2.7823	3.4952
C8	2.9736	1.5523	2.9736	1.5523	2.5324	2.5324	3.5813		2.5324	2.5324	3.9690	2.1838	3.9690	2.1838	2.7823	3.4952	2.7823	3.4952	4.3296	4.3296	1.1012	1.1012	3.4952	2.7823	3.4952	2.7823
C9	1.5523	2.9736	2.9736	1.5523	2.5324	2.5324	2.5324	2.5324		3.5813	2.1838	3.9690	3.9690	2.1838	1.1012	1.1012	4.3296	4.3296	3.4952	2.7823	2.7823	3.4952	3.4952	2.7823	2.7823	3.4952
C10	2.9736	1.5523	1.5523	2.9736	2.5324	2.5324	2.5324	2.5324	3.5813		3.9690	2.1838	2.1838	3.9690	4.3296	4.3296	1.1012	1.1012	2.7823	3.4952	3.4952	2.7823	2.7823	3.4952	3.4952	2.7823
H11	1.1006	3.4969	3.4969	3.4969	2.1838	3.9690	2.1838	3.9690	2.1838	3.9690		4.3373	4.3373	4.3373	2.5139	2.5139	5.0166	4.1835	2.5139	2.5139	4.1835	5.0166	2.5139	2.5139	4.1835	5.0166
H12	3.4969	1.1006	3.4969	3.4969	2.1838	3.9690	3.9690	2.1838	3.9690	2.1838	4.3373		4.3373	4.3373	4.1835	5.0166	2.5139	2.5139	4.1835	5.0166	2.5139	2.5139	2.5139	2.5139	5.0166	4.1835
H13	3.4969	3.4969	1.1006	3.4969	3.9690	2.1838	2.1838	3.9690	3.9690	2.1838	4.3373	4.3373		4.3373	5.0166	4.1835	2.5139	2.5139	2.5139	2.5139	5.0166	4.1835	4.1835	5.0166	2.5139	2.5139
H14	3.4969	3.4969	3.4969	1.1006	3.9690	2.1838	3.9690	2.1838	2.1838	3.9690	4.3373	4.3373	4.3373		2.5139	2.5139	4.1835	5.0166	5.0166	4.1835	2.5139	2.5139	5.0166	4.1835	2.5139	2.5139
H15	2.1899	3.3681	3.9790	2.1899	2.7823	3.4952	3.4952	2.7823	1.1012	4.3296	2.5139	4.1835	5.0166	2.5139		1.7672	5.0526	5.0526	4.3453	3.7849	2.5781	3.7849	3.7849	2.5781	3.7849	4.3453
H16	2.1899	3.9790	3.3681	2.1899	3.4952	2.7823	2.7823	3.4952	1.1012	4.3296	2.5139	5.0166	4.1835	2.5139	1.7672		5.0526	5.0526	3.7849	2.5781	3.7849	4.3453	4.3453	3.7849	2.5781	3.7849
H17	3.9790	2.1899	2.1899	3.3681	3.4952	2.7823	3.4952	2.7823	4.3296	1.1012	5.0166	2.5139	2.5139	4.1835	5.0526	5.0526		1.7672	3.7849	4.3453	3.7849	2.5781	3.7849	4.3453	3.7849	2.5781
H18	3.3681	2.1899	2.1899	3.9790	2.7823	3.4952	2.7823	3.4952	4.3296	1.1012	4.1835	2.5139	2.5139	5.0166	5.0526	5.0526	1.7672		2.5781	3.7849	4.3453	3.7849	2.5781	3.7849	4.3453	3.7849
H19	2.1899	3.3681	2.1899	3.9790	2.7823	3.4952	1.1012	4.3296	3.4952	2.7823	2.5139	4.1835	2.5139	5.0166	4.3453	3.7849	3.7849	2.5781		1.7672	5.0526	5.0526	2.5781	3.7849	3.7849	4.3453
H20	2.1899	3.9790	2.1899	3.3681	3.4952	2.7823	1.1012	4.3296	2.7823	3.4952	2.5139	5.0166	2.5139	4.1835	3.7849	2.5781	4.3453	3.7849	1.7672		5.0526	5.0526	3.7849	4.3453	2.5781	3.7849
H21	3.3681	2.1899	3.9790	2.1899	2.7823	3.4952	4.3296	1.1012	2.7823	3.4952	4.1835	2.5139	5.0166	2.5139	2.5781	3.7849	3.7849	4.3453	5.0526	5.0526		1.7672	3.7849	2.5781	4.3453	3.7849
H22	3.9790	2.1899	3.3681	2.1899	3.4952	2.7823	4.3296	1.1012	3.4952	2.7823	5.0166	2.5139	4.1835	2.5139	3.7849	4.3453	2.5781	3.7849	5.0526	5.0526	1.7672		4.3453	3.7849	3.7849	2.5781
H23	2.1899	2.1899	3.3681	3.9790	1.1012	4.3296	2.7823	3.4952	3.4952	2.7823	2.5139	2.5139	4.1835	5.0166	3.7849	4.3453	3.7849	2.5781	2.5781	3.7849	3.7849	4.3453		1.7672	5.0526	5.0526
H24	2.1899	2.1899	3.9790	3.3681	1.1012	4.3296	3.4952	2.7823	2.7823	3.4952	2.5139	2.5139	5.0166	4.1835	2.5781	3.7849	4.3453	3.7849	3.7849	4.3453	2.5781	3.7849	1.7672		5.0526	5.0526
H25	3.3681	3.9790	2.1899	2.1899	4.3296	1.1012	2.7823	3.4952	2.7823	3.4952	4.1835	5.0166	2.5139	2.5139	3.7849	2.5781	3.7849	4.3453	3.7849	2.5781	4.3453	3.7849	5.0526	5.0526		1.7672
H26	3.9790	3.3681	2.1899	2.1899	4.3296	1.1012	3.4952	2.7823	3.4952	2.7823	5.0166	4.1835	2.5139	2.5139	4.3453	3.7849	2.5781	3.7849	4.3453	3.7849	3.7849	2.5781	5.0526	5.0526	1.7672

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.798	C1	C5	H23	110.069
C1	C5	H24	110.069	C1	C7	C3	109.798
C1	C7	H19	110.069	C1	C7	H20	110.069
C1	C9	C4	109.798	C1	C9	H15	110.069
C1	C9	H16	110.069	C2	C5	H23	110.069
C2	C5	H24	110.069	C2	C8	C4	109.798
C2	C8	H21	110.069	C2	C8	H22	110.069
C2	C10	C3	109.798	C2	C10	H17	110.069
C2	C10	H18	110.069	C3	C6	C4	109.798
C3	C6	H25	110.069	C3	C6	H26	110.069
C3	C7	H19	110.069	C3	C7	H20	110.069
C3	C10	H17	110.069	C3	C10	H18	110.069
C4	C6	H25	110.069	C4	C6	H26	110.069
C4	C8	H21	110.069	C4	C8	H22	110.069
C4	C9	H15	110.069	C4	C9	H16	110.069
C5	C1	C7	109.307	C5	C1	C9	109.307
C5	C1	H11	109.635	C5	C2	C8	109.307
C5	C2	C10	109.307	C5	C2	H12	109.635
C6	C3	C7	109.307	C6	C3	C10	109.307
C6	C3	H13	109.635	C6	C4	C8	109.307
C6	C4	C9	109.307	C6	C4	H14	109.635
C7	C1	C9	109.307	C7	C1	H11	109.635
C7	C3	C10	109.307	C7	C3	H13	109.635
C8	C2	C10	109.307	C8	C2	H12	109.635
C8	C4	C9	109.307	C8	C4	H14	109.635
C9	C1	H11	109.635	C9	C4	H14	109.635
C10	C2	H12	109.635	C10	C3	H13	109.635
H15	C9	H16	106.723	H17	C10	H18	106.723
H19	C7	H20	106.723	H21	C8	H22	106.723
H23	C5	H24	106.723	H25	C6	H26	106.723

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.048
2	C	0.048
3	C	0.048
4	C	0.048
5	C	-0.462
6	C	-0.462
7	C	-0.462
8	C	-0.462
9	C	-0.462
10	C	-0.462
11	H	0.177
12	H	0.177
13	H	0.177
14	H	0.177
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	-64.058	0.000	0.000
y	0.000	-64.058	0.000
z	0.000	0.000	-64.058

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	15.640	0.000	0.000
y	0.000	15.640	0.000
z	0.000	0.000	15.640

<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-121G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)