CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-388.622656
Energy at 298.15K	-388.643900
Nuclear repulsion energy	593.771131

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3067	2960	0.00
2	A₁	3029	2923	0.00
3	A₁	1574	1519	0.00
4	A₁	1066	1029	0.00
5	A₁	751	725	0.00
6	A₂	1185	1143	0.00
7	E	3033	2927	0.00
7	E	3033	2927	0.00
8	E	1542	1488	0.00
8	E	1542	1488	0.00
9	E	1430	1380	0.00
9	E	1430	1380	0.00
10	E	1280	1235	0.00
10	E	1280	1235	0.00
11	E	925	893	0.00
11	E	925	893	0.00
12	E	425	410	0.00
12	E	425	410	0.00
13	T₁	3071	2963	0.00
13	T₁	3071	2963	0.00
13	T₁	3071	2963	0.00
14	T₁	1402	1353	0.00
14	T₁	1402	1353	0.00
14	T₁	1402	1353	0.00
15	T₁	1340	1293	0.00
15	T₁	1340	1293	0.00
15	T₁	1340	1293	0.00
16	T₁	1170	1129	0.00
16	T₁	1170	1129	0.00
16	T₁	1170	1129	0.00
17	T₁	1069	1032	0.00
17	T₁	1069	1032	0.00
17	T₁	1069	1032	0.00
18	T₁	922	889	0.00
18	T₁	922	889	0.00
18	T₁	922	889	0.00
19	T₁	348	336	0.00
19	T₁	348	336	0.00
19	T₁	348	336	0.00
20	T₂	3077	2969	68.97
20	T₂	3077	2969	68.97
20	T₂	3077	2969	68.97
21	T₂	3056	2949	117.59
21	T₂	3056	2949	117.59
21	T₂	3056	2949	117.59
22	T₂	3032	2925	21.33
22	T₂	3032	2925	21.33
22	T₂	3032	2925	21.33
23	T₂	1553	1499	12.65
23	T₂	1553	1499	12.65
23	T₂	1553	1499	12.65
24	T₂	1424	1374	0.65
24	T₂	1424	1374	0.65
24	T₂	1424	1374	0.65
25	T₂	1346	1299	0.36
25	T₂	1346	1299	0.36
25	T₂	1346	1299	0.36
26	T₂	1144	1104	4.17
26	T₂	1144	1104	4.17
26	T₂	1144	1104	4.17
27	T₂	996	961	1.73
27	T₂	996	961	1.73
27	T₂	996	961	1.73
28	T₂	817	789	0.71
28	T₂	817	789	0.71
28	T₂	817	789	0.71
29	T₂	663	639	0.00
29	T₂	663	639	0.00
29	T₂	663	639	0.00
30	T₂	461	445	0.02
30	T₂	461	445	0.02
30	T₂	461	445	0.02

Unscaled Zero Point Vibrational Energy (zpe) 54303.7 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 52397.6 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/3-21G

A	B	C
0.05562	0.05562	0.05562

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

Geometric Data calculated at B3LYP/3-21G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.895	0.895	0.895
C2	-0.895	-0.895	0.895
C3	-0.895	0.895	-0.895
C4	0.895	-0.895	-0.895
C5	0.000	0.000	1.787
C6	0.000	0.000	-1.787
C7	0.000	1.787	0.000
C8	0.000	-1.787	0.000
C9	1.787	0.000	0.000
C10	-1.787	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	2.434	-0.628	0.628
H16	2.434	0.628	-0.628
H17	-2.434	-0.628	-0.628
H18	-2.434	0.628	0.628
H19	-0.628	2.434	0.628
H20	0.628	2.434	-0.628
H21	0.628	-2.434	0.628
H22	-0.628	-2.434	-0.628
H23	-0.628	0.628	2.434
H24	0.628	-0.628	2.434
H25	0.628	0.628	-2.434
H26	-0.628	-0.628	-2.434

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		2.5323	2.5323	2.5323	1.5484	2.9657	1.5484	2.9657	1.5484	2.9657	1.0974	3.4864	3.4864	3.4864	2.1811	2.1811	3.9649	3.3504	2.1811	2.1811	3.3504	3.9649	2.1811	2.1811	3.3504	3.9649
C2	2.5323		2.5323	2.5323	1.5484	2.9657	2.9657	1.5484	2.9657	1.5484	3.4864	1.0974	3.4864	3.4864	3.3504	3.9649	2.1811	2.1811	3.3504	3.9649	2.1811	2.1811	2.1811	2.1811	3.9649	3.3504
C3	2.5323	2.5323		2.5323	2.9657	1.5484	1.5484	2.9657	2.9657	1.5484	3.4864	3.4864	1.0974	3.4864	3.9649	3.3504	2.1811	2.1811	2.1811	2.1811	3.9649	3.3504	3.3504	3.9649	2.1811	2.1811
C4	2.5323	2.5323	2.5323		2.9657	1.5484	2.9657	1.5484	1.5484	2.9657	3.4864	3.4864	3.4864	1.0974	2.1811	2.1811	3.3504	3.9649	3.9649	3.3504	2.1811	2.1811	3.9649	3.3504	2.1811	2.1811
C5	1.5484	1.5484	2.9657	2.9657		3.5732	2.5266	2.5266	2.5266	2.5266	2.1775	2.1775	3.9582	3.9582	2.7676	3.4849	3.4849	2.7676	2.7676	3.4849	2.7676	3.4849	1.0984	1.0984	4.3125	4.3125
C6	2.9657	2.9657	1.5484	1.5484	3.5732		2.5266	2.5266	2.5266	2.5266	3.9582	3.9582	2.1775	2.1775	3.4849	2.7676	2.7676	3.4849	3.4849	2.7676	3.4849	2.7676	4.3125	4.3125	1.0984	1.0984
C7	1.5484	2.9657	1.5484	2.9657	2.5266	2.5266		3.5732	2.5266	2.5266	2.1775	3.9582	2.1775	3.9582	3.4849	2.7676	3.4849	2.7676	1.0984	1.0984	4.3125	4.3125	2.7676	3.4849	2.7676	3.4849
C8	2.9657	1.5484	2.9657	1.5484	2.5266	2.5266	3.5732		2.5266	2.5266	3.9582	2.1775	3.9582	2.1775	2.7676	3.4849	2.7676	3.4849	4.3125	4.3125	1.0984	1.0984	3.4849	2.7676	3.4849	2.7676
C9	1.5484	2.9657	2.9657	1.5484	2.5266	2.5266	2.5266	2.5266		3.5732	2.1775	3.9582	3.9582	2.1775	1.0984	1.0984	4.3125	4.3125	3.4849	2.7676	2.7676	3.4849	3.4849	2.7676	2.7676	3.4849
C10	2.9657	1.5484	1.5484	2.9657	2.5266	2.5266	2.5266	2.5266	3.5732		3.9582	2.1775	2.1775	3.9582	4.3125	4.3125	1.0984	1.0984	2.7676	3.4849	3.4849	2.7676	2.7676	3.4849	3.4849	2.7676
H11	1.0974	3.4864	3.4864	3.4864	2.1775	3.9582	2.1775	3.9582	2.1775	3.9582		4.3244	4.3244	4.3244	2.5063	2.5063	5.0003	4.1625	2.5063	2.5063	4.1625	5.0003	2.5063	2.5063	4.1625	5.0003
H12	3.4864	1.0974	3.4864	3.4864	2.1775	3.9582	3.9582	2.1775	3.9582	2.1775	4.3244		4.3244	4.3244	4.1625	5.0003	2.5063	2.5063	4.1625	5.0003	2.5063	2.5063	2.5063	2.5063	5.0003	4.1625
H13	3.4864	3.4864	1.0974	3.4864	3.9582	2.1775	2.1775	3.9582	3.9582	2.1775	4.3244	4.3244		4.3244	5.0003	4.1625	2.5063	2.5063	2.5063	2.5063	5.0003	4.1625	4.1625	5.0003	2.5063	2.5063
H14	3.4864	3.4864	3.4864	1.0974	3.9582	2.1775	3.9582	2.1775	2.1775	3.9582	4.3244	4.3244	4.3244		2.5063	2.5063	4.1625	5.0003	5.0003	4.1625	2.5063	2.5063	5.0003	4.1625	2.5063	2.5063
H15	2.1811	3.3504	3.9649	2.1811	2.7676	3.4849	3.4849	2.7676	1.0984	4.3125	2.5063	4.1625	5.0003	2.5063		1.7751	5.0265	5.0265	4.3292	3.7694	2.5542	3.7694	3.7694	2.5542	3.7694	4.3292
H16	2.1811	3.9649	3.3504	2.1811	3.4849	2.7676	2.7676	3.4849	1.0984	4.3125	2.5063	5.0003	4.1625	2.5063	1.7751		5.0265	5.0265	3.7694	2.5542	3.7694	4.3292	4.3292	3.7694	2.5542	3.7694
H17	3.9649	2.1811	2.1811	3.3504	3.4849	2.7676	3.4849	2.7676	4.3125	1.0984	5.0003	2.5063	2.5063	4.1625	5.0265	5.0265		1.7751	3.7694	4.3292	3.7694	2.5542	3.7694	4.3292	3.7694	2.5542
H18	3.3504	2.1811	2.1811	3.9649	2.7676	3.4849	2.7676	3.4849	4.3125	1.0984	4.1625	2.5063	2.5063	5.0003	5.0265	5.0265	1.7751		2.5542	3.7694	4.3292	3.7694	2.5542	3.7694	4.3292	3.7694
H19	2.1811	3.3504	2.1811	3.9649	2.7676	3.4849	1.0984	4.3125	3.4849	2.7676	2.5063	4.1625	2.5063	5.0003	4.3292	3.7694	3.7694	2.5542		1.7751	5.0265	5.0265	2.5542	3.7694	3.7694	4.3292
H20	2.1811	3.9649	2.1811	3.3504	3.4849	2.7676	1.0984	4.3125	2.7676	3.4849	2.5063	5.0003	2.5063	4.1625	3.7694	2.5542	4.3292	3.7694	1.7751		5.0265	5.0265	3.7694	4.3292	2.5542	3.7694
H21	3.3504	2.1811	3.9649	2.1811	2.7676	3.4849	4.3125	1.0984	2.7676	3.4849	4.1625	2.5063	5.0003	2.5063	2.5542	3.7694	3.7694	4.3292	5.0265	5.0265		1.7751	3.7694	2.5542	4.3292	3.7694
H22	3.9649	2.1811	3.3504	2.1811	3.4849	2.7676	4.3125	1.0984	3.4849	2.7676	5.0003	2.5063	4.1625	2.5063	3.7694	4.3292	2.5542	3.7694	5.0265	5.0265	1.7751		4.3292	3.7694	3.7694	2.5542
H23	2.1811	2.1811	3.3504	3.9649	1.0984	4.3125	2.7676	3.4849	3.4849	2.7676	2.5063	2.5063	4.1625	5.0003	3.7694	4.3292	3.7694	2.5542	2.5542	3.7694	3.7694	4.3292		1.7751	5.0265	5.0265
H24	2.1811	2.1811	3.9649	3.3504	1.0984	4.3125	3.4849	2.7676	2.7676	3.4849	2.5063	2.5063	5.0003	4.1625	2.5542	3.7694	4.3292	3.7694	3.7694	4.3292	2.5542	3.7694	1.7751		5.0265	5.0265
H25	3.3504	3.9649	2.1811	2.1811	4.3125	1.0984	2.7676	3.4849	2.7676	3.4849	4.1625	5.0003	2.5063	2.5063	3.7694	2.5542	3.7694	4.3292	3.7694	2.5542	4.3292	3.7694	5.0265	5.0265		1.7751
H26	3.9649	3.3504	2.1811	2.1811	4.3125	1.0984	3.4849	2.7676	3.4849	2.7676	5.0003	4.1625	2.5063	2.5063	4.3292	3.7694	2.5542	3.7694	4.3292	3.7694	3.7694	2.5542	5.0265	5.0265	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	109.713	C1	C5	H23	109.823
C1	C5	H24	109.823	C1	C7	C3	109.713
C1	C7	H19	109.823	C1	C7	H20	109.823
C1	C9	C4	109.713	C1	C9	H15	109.823
C1	C9	H16	109.823	C2	C5	H23	109.823
C2	C5	H24	109.823	C2	C8	C4	109.713
C2	C8	H21	109.823	C2	C8	H22	109.823
C2	C10	C3	109.713	C2	C10	H17	109.823
C2	C10	H18	109.823	C3	C6	C4	109.713
C3	C6	H25	109.823	C3	C6	H26	109.823
C3	C7	H19	109.823	C3	C7	H20	109.823
C3	C10	H17	109.823	C3	C10	H18	109.823
C4	C6	H25	109.823	C4	C6	H26	109.823
C4	C8	H21	109.823	C4	C8	H22	109.823
C4	C9	H15	109.823	C4	C9	H16	109.823
C5	C1	C7	109.350	C5	C1	C9	109.350
C5	C1	H11	109.592	C5	C2	C8	109.350
C5	C2	C10	109.350	C5	C2	H12	109.592
C6	C3	C7	109.350	C6	C3	C10	109.350
C6	C3	H13	109.592	C6	C4	C8	109.350
C6	C4	C9	109.350	C6	C4	H14	109.592
C7	C1	C9	109.350	C7	C1	H11	109.592
C7	C3	C10	109.350	C7	C3	H13	109.592
C8	C2	C10	109.350	C8	C2	H12	109.592
C8	C4	C9	109.350	C8	C4	H14	109.592
C9	C1	H11	109.592	C9	C4	H14	109.592
C10	C2	H12	109.592	C10	C3	H13	109.592
H15	C9	H16	107.812	H17	C10	H18	107.812
H19	C7	H20	107.812	H21	C8	H22	107.812
H23	C5	H24	107.812	H25	C6	H26	107.812

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.228
2	C	-0.228
3	C	-0.228
4	C	-0.228
5	C	-0.324
6	C	-0.324
7	C	-0.324
8	C	-0.324
9	C	-0.324
10	C	-0.324
11	H	0.181
12	H	0.181
13	H	0.181
14	H	0.181
15	H	0.178
16	H	0.178
17	H	0.178
18	H	0.178
19	H	0.178
20	H	0.178
21	H	0.178
22	H	0.178
23	H	0.178
24	H	0.178
25	H	0.178
26	H	0.178

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	-63.436	0.000	0.000
y	0.000	-63.436	0.000
z	0.000	0.000	-63.436

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	13.314	0.000	0.000
y	0.000	13.314	0.000
z	0.000	0.000	13.314

<r²> (average value of r²) Å²

<r²>	320.815
(<r²>)^1/2	17.911

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B3LYP/3-21G

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)