CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-390.748351
Energy at 298.15K	-390.769444
Nuclear repulsion energy	595.173388

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	2933	0.00
2	A₁	3019	2901	0.00
3	A₁	1536	1475	0.00
4	A₁	1060	1019	0.00
5	A₁	756	726	0.00
6	A₂	1135	1091	0.00
7	E	3022	2904	0.00
7	E	3022	2904	0.00
8	E	1499	1441	0.00
8	E	1499	1441	0.00
9	E	1414	1359	0.00
9	E	1414	1359	0.00
10	E	1243	1195	0.00
10	E	1243	1195	0.00
11	E	920	884	0.00
11	E	920	884	0.00
12	E	416	400	0.00
12	E	416	400	0.00
13	T₁	3061	2941	0.00
13	T₁	3061	2941	0.00
13	T₁	3061	2941	0.00
14	T₁	1358	1305	0.00
14	T₁	1358	1305	0.00
14	T₁	1358	1305	0.00
15	T₁	1324	1272	0.00
15	T₁	1324	1272	0.00
15	T₁	1324	1272	0.00
16	T₁	1136	1091	0.00
16	T₁	1136	1091	0.00
16	T₁	1136	1091	0.00
17	T₁	1057	1016	0.00
17	T₁	1057	1016	0.00
17	T₁	1057	1016	0.00
18	T₁	908	872	0.00
18	T₁	908	872	0.00
18	T₁	908	872	0.00
19	T₁	342	329	0.00
19	T₁	342	329	0.00
19	T₁	342	329	0.00
20	T₂	3066	2946	88.09
20	T₂	3066	2946	88.09
20	T₂	3066	2946	88.09
21	T₂	3041	2922	146.32
21	T₂	3041	2922	146.32
21	T₂	3041	2922	146.32
22	T₂	3022	2903	22.74
22	T₂	3022	2903	22.74
22	T₂	3022	2903	22.74
23	T₂	1513	1454	7.16
23	T₂	1513	1454	7.16
23	T₂	1513	1454	7.16
24	T₂	1399	1344	0.65
24	T₂	1399	1344	0.65
24	T₂	1399	1344	0.65
25	T₂	1348	1295	0.41
25	T₂	1348	1295	0.41
25	T₂	1348	1295	0.41
26	T₂	1125	1081	3.02
26	T₂	1125	1081	3.02
26	T₂	1125	1081	3.02
27	T₂	983	945	0.99
27	T₂	983	945	0.99
27	T₂	983	945	0.99
28	T₂	816	784	0.21
28	T₂	816	784	0.21
28	T₂	816	784	0.21
29	T₂	660	634	0.02
29	T₂	660	634	0.02
29	T₂	660	634	0.02
30	T₂	460	442	0.10
30	T₂	460	442	0.10
30	T₂	460	442	0.10

Unscaled Zero Point Vibrational Energy (zpe) 53721.6 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 51615.7 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/6-31G**

A	B	C
0.05590	0.05590	0.05590

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

Geometric Data calculated at B3LYP/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	1.781
C6	0.000	0.000	-1.781
C7	0.000	1.781	0.000
C8	0.000	-1.781	0.000
C9	1.781	0.000	0.000
C10	-1.781	0.000	0.000
H11	1.526	1.526	1.526
H12	-1.526	-1.526	1.526
H13	-1.526	1.526	-1.526
H14	1.526	-1.526	-1.526
H15	2.435	-0.623	0.623
H16	2.435	0.623	-0.623
H17	-2.435	-0.623	-0.623
H18	-2.435	0.623	0.623
H19	-0.623	2.435	0.623
H20	0.623	2.435	-0.623
H21	0.623	-2.435	0.623
H22	-0.623	-2.435	-0.623
H23	-0.623	0.623	2.435
H24	0.623	-0.623	2.435
H25	0.623	0.623	-2.435
H26	-0.623	-0.623	-2.435

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		2.5245	2.5245	2.5245	1.5435	2.9564	1.5435	2.9564	1.5435	2.9564	1.0974	3.4788	3.4788	3.4788	2.1796	2.1796	3.9586	3.3496	2.1796	2.1796	3.3496	3.9586	2.1796	2.1796	3.3496	3.9586
C2	2.5245		2.5245	2.5245	1.5435	2.9564	2.9564	1.5435	2.9564	1.5435	3.4788	1.0974	3.4788	3.4788	3.3496	3.9586	2.1796	2.1796	3.3496	3.9586	2.1796	2.1796	2.1796	2.1796	3.9586	3.3496
C3	2.5245	2.5245		2.5245	2.9564	1.5435	1.5435	2.9564	2.9564	1.5435	3.4788	3.4788	1.0974	3.4788	3.9586	3.3496	2.1796	2.1796	2.1796	2.1796	3.9586	3.3496	3.3496	3.9586	2.1796	2.1796
C4	2.5245	2.5245	2.5245		2.9564	1.5435	2.9564	1.5435	1.5435	2.9564	3.4788	3.4788	3.4788	1.0974	2.1796	2.1796	3.3496	3.9586	3.9586	3.3496	2.1796	2.1796	3.9586	3.3496	2.1796	2.1796
C5	1.5435	1.5435	2.9564	2.9564		3.5616	2.5185	2.5185	2.5185	2.5185	2.1733	2.1733	3.9490	3.9490	2.7675	3.4784	3.4784	2.7675	2.7675	3.4784	2.7675	3.4784	1.0980	1.0980	4.3073	4.3073
C6	2.9564	2.9564	1.5435	1.5435	3.5616		2.5185	2.5185	2.5185	2.5185	3.9490	3.9490	2.1733	2.1733	3.4784	2.7675	2.7675	3.4784	3.4784	2.7675	3.4784	2.7675	4.3073	4.3073	1.0980	1.0980
C7	1.5435	2.9564	1.5435	2.9564	2.5185	2.5185		3.5616	2.5185	2.5185	2.1733	3.9490	2.1733	3.9490	3.4784	2.7675	3.4784	2.7675	1.0980	1.0980	4.3073	4.3073	2.7675	3.4784	2.7675	3.4784
C8	2.9564	1.5435	2.9564	1.5435	2.5185	2.5185	3.5616		2.5185	2.5185	3.9490	2.1733	3.9490	2.1733	2.7675	3.4784	2.7675	3.4784	4.3073	4.3073	1.0980	1.0980	3.4784	2.7675	3.4784	2.7675
C9	1.5435	2.9564	2.9564	1.5435	2.5185	2.5185	2.5185	2.5185		3.5616	2.1733	3.9490	3.9490	2.1733	1.0980	1.0980	4.3073	4.3073	3.4784	2.7675	2.7675	3.4784	3.4784	2.7675	2.7675	3.4784
C10	2.9564	1.5435	1.5435	2.9564	2.5185	2.5185	2.5185	2.5185	3.5616		3.9490	2.1733	2.1733	3.9490	4.3073	4.3073	1.0980	1.0980	2.7675	3.4784	3.4784	2.7675	2.7675	3.4784	3.4784	2.7675
H11	1.0974	3.4788	3.4788	3.4788	2.1733	3.9490	2.1733	3.9490	2.1733	3.9490		4.3166	4.3166	4.3166	2.5024	2.5024	4.9934	4.1621	2.5024	2.5024	4.1621	4.9934	2.5024	2.5024	4.1621	4.9934
H12	3.4788	1.0974	3.4788	3.4788	2.1733	3.9490	3.9490	2.1733	3.9490	2.1733	4.3166		4.3166	4.3166	4.1621	4.9934	2.5024	2.5024	4.1621	4.9934	2.5024	2.5024	2.5024	2.5024	4.9934	4.1621
H13	3.4788	3.4788	1.0974	3.4788	3.9490	2.1733	2.1733	3.9490	3.9490	2.1733	4.3166	4.3166		4.3166	4.9934	4.1621	2.5024	2.5024	2.5024	2.5024	4.9934	4.1621	4.1621	4.9934	2.5024	2.5024
H14	3.4788	3.4788	3.4788	1.0974	3.9490	2.1733	3.9490	2.1733	2.1733	3.9490	4.3166	4.3166	4.3166		2.5024	2.5024	4.1621	4.9934	4.9934	4.1621	2.5024	2.5024	4.9934	4.1621	2.5024	2.5024
H15	2.1796	3.3496	3.9586	2.1796	2.7675	3.4784	3.4784	2.7675	1.0980	4.3073	2.5024	4.1621	4.9934	2.5024		1.7632	5.0276	5.0276	4.3256	3.7674	2.5624	3.7674	3.7674	2.5624	3.7674	4.3256
H16	2.1796	3.9586	3.3496	2.1796	3.4784	2.7675	2.7675	3.4784	1.0980	4.3073	2.5024	4.9934	4.1621	2.5024	1.7632		5.0276	5.0276	3.7674	2.5624	3.7674	4.3256	4.3256	3.7674	2.5624	3.7674
H17	3.9586	2.1796	2.1796	3.3496	3.4784	2.7675	3.4784	2.7675	4.3073	1.0980	4.9934	2.5024	2.5024	4.1621	5.0276	5.0276		1.7632	3.7674	4.3256	3.7674	2.5624	3.7674	4.3256	3.7674	2.5624
H18	3.3496	2.1796	2.1796	3.9586	2.7675	3.4784	2.7675	3.4784	4.3073	1.0980	4.1621	2.5024	2.5024	4.9934	5.0276	5.0276	1.7632		2.5624	3.7674	4.3256	3.7674	2.5624	3.7674	4.3256	3.7674
H19	2.1796	3.3496	2.1796	3.9586	2.7675	3.4784	1.0980	4.3073	3.4784	2.7675	2.5024	4.1621	2.5024	4.9934	4.3256	3.7674	3.7674	2.5624		1.7632	5.0276	5.0276	2.5624	3.7674	3.7674	4.3256
H20	2.1796	3.9586	2.1796	3.3496	3.4784	2.7675	1.0980	4.3073	2.7675	3.4784	2.5024	4.9934	2.5024	4.1621	3.7674	2.5624	4.3256	3.7674	1.7632		5.0276	5.0276	3.7674	4.3256	2.5624	3.7674
H21	3.3496	2.1796	3.9586	2.1796	2.7675	3.4784	4.3073	1.0980	2.7675	3.4784	4.1621	2.5024	4.9934	2.5024	2.5624	3.7674	3.7674	4.3256	5.0276	5.0276		1.7632	3.7674	2.5624	4.3256	3.7674
H22	3.9586	2.1796	3.3496	2.1796	3.4784	2.7675	4.3073	1.0980	3.4784	2.7675	4.9934	2.5024	4.1621	2.5024	3.7674	4.3256	2.5624	3.7674	5.0276	5.0276	1.7632		4.3256	3.7674	3.7674	2.5624
H23	2.1796	2.1796	3.3496	3.9586	1.0980	4.3073	2.7675	3.4784	3.4784	2.7675	2.5024	2.5024	4.1621	4.9934	3.7674	4.3256	3.7674	2.5624	2.5624	3.7674	3.7674	4.3256		1.7632	5.0276	5.0276
H24	2.1796	2.1796	3.9586	3.3496	1.0980	4.3073	3.4784	2.7675	2.7675	3.4784	2.5024	2.5024	4.9934	4.1621	2.5624	3.7674	4.3256	3.7674	3.7674	4.3256	2.5624	3.7674	1.7632		5.0276	5.0276
H25	3.3496	3.9586	2.1796	2.1796	4.3073	1.0980	2.7675	3.4784	2.7675	3.4784	4.1621	4.9934	2.5024	2.5024	3.7674	2.5624	3.7674	4.3256	3.7674	2.5624	4.3256	3.7674	5.0276	5.0276		1.7632
H26	3.9586	3.3496	2.1796	2.1796	4.3073	1.0980	3.4784	2.7675	3.4784	2.7675	4.9934	4.1621	2.5024	2.5024	4.3256	3.7674	2.5624	3.7674	4.3256	3.7674	3.7674	2.5624	5.0276	5.0276	1.7632

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.731	C1	C5	H23	110.062
C1	C5	H24	110.062	C1	C7	C3	109.731
C1	C7	H19	110.062	C1	C7	H20	110.062
C1	C9	C4	109.731	C1	C9	H15	110.062
C1	C9	H16	110.062	C2	C5	H23	110.062
C2	C5	H24	110.062	C2	C8	C4	109.731
C2	C8	H21	110.062	C2	C8	H22	110.062
C2	C10	C3	109.731	C2	C10	H17	110.062
C2	C10	H18	110.062	C3	C6	C4	109.731
C3	C6	H25	110.062	C3	C6	H26	110.062
C3	C7	H19	110.062	C3	C7	H20	110.062
C3	C10	H17	110.062	C3	C10	H18	110.062
C4	C6	H25	110.062	C4	C6	H26	110.062
C4	C8	H21	110.062	C4	C8	H22	110.062
C4	C9	H15	110.062	C4	C9	H16	110.062
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	106.820	H17	C10	H18	106.820
H19	C7	H20	106.820	H21	C8	H22	106.820
H23	C5	H24	106.820	H25	C6	H26	106.820

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	C	-0.065
3	C	-0.065
4	C	-0.065
5	C	-0.167
6	C	-0.167
7	C	-0.167
8	C	-0.167
9	C	-0.167
10	C	-0.167
11	H	0.072
12	H	0.072
13	H	0.072
14	H	0.072
15	H	0.081
16	H	0.081
17	H	0.081
18	H	0.081
19	H	0.081
20	H	0.081
21	H	0.081
22	H	0.081
23	H	0.081
24	H	0.081
25	H	0.081
26	H	0.081

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	-63.233	0.000	0.000
y	0.000	-63.233	0.000
z	0.000	0.000	-63.233

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	14.135	0.000	0.000
y	0.000	14.135	0.000
z	0.000	0.000	14.135

<r²> (average value of r²) Å²

<r²>	319.465
(<r²>)^1/2	17.874

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B3LYP/6-31G**

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)