CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-388.529551
Energy at 298.15K	-388.550924
HF Energy	-388.529551
Nuclear repulsion energy	595.838584

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3100	2938	0.00
2	A₁	3058	2898	0.00
3	A₁	1585	1502	0.00
4	A₁	1082	1025	0.00
5	A₁	771	731	0.00
6	A₂	1200	1138	0.00
7	E	3060	2900	0.00
7	E	3060	2900	0.00
8	E	1548	1467	0.00
8	E	1548	1467	0.00
9	E	1448	1372	0.00
9	E	1448	1372	0.00
10	E	1298	1230	0.00
10	E	1298	1230	0.00
11	E	945	896	0.00
11	E	945	896	0.00
12	E	430	408	0.00
12	E	430	408	0.00
13	T₁	3105	2943	0.00
13	T₁	3105	2943	0.00
13	T₁	3105	2943	0.00
14	T₁	1416	1342	0.00
14	T₁	1416	1342	0.00
14	T₁	1416	1342	0.00
15	T₁	1363	1292	0.00
15	T₁	1363	1292	0.00
15	T₁	1363	1292	0.00
16	T₁	1193	1131	0.00
16	T₁	1193	1131	0.00
16	T₁	1193	1131	0.00
17	T₁	1096	1039	0.00
17	T₁	1096	1039	0.00
17	T₁	1096	1039	0.00
18	T₁	935	886	0.00
18	T₁	935	886	0.00
18	T₁	935	886	0.00
19	T₁	351	332	0.00
19	T₁	351	332	0.00
19	T₁	351	332	0.00
20	T₂	3111	2949	55.62
20	T₂	3111	2949	55.62
20	T₂	3111	2949	55.62
21	T₂	3090	2929	89.86
21	T₂	3090	2929	89.86
21	T₂	3090	2929	89.86
22	T₂	3059	2900	33.40
22	T₂	3059	2900	33.40
22	T₂	3059	2900	33.40
23	T₂	1560	1479	19.58
23	T₂	1560	1479	19.58
23	T₂	1560	1479	19.58
24	T₂	1437	1362	4.31
24	T₂	1437	1362	4.31
24	T₂	1437	1362	4.31
25	T₂	1373	1301	0.35
25	T₂	1373	1301	0.35
25	T₂	1373	1301	0.35
26	T₂	1161	1101	4.51
26	T₂	1161	1101	4.51
26	T₂	1161	1101	4.51
27	T₂	1013	960	2.40
27	T₂	1013	960	2.40
27	T₂	1013	960	2.40
28	T₂	831	788	0.94
28	T₂	831	788	0.94
28	T₂	831	788	0.94
29	T₂	675	639	0.01
29	T₂	675	639	0.01
29	T₂	675	639	0.01
30	T₂	474	449	0.01
30	T₂	474	449	0.01
30	T₂	474	449	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54991.2 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 52120.7 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 wB97X-D/3-21G*

A	B	C
0.05603	0.05603	0.05603

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.892	0.892	0.892
C2	-0.892	-0.892	0.892
C3	-0.892	0.892	-0.892
C4	0.892	-0.892	-0.892
C5	0.000	0.000	1.780
C6	0.000	0.000	-1.780
C7	0.000	1.780	0.000
C8	0.000	-1.780	0.000
C9	1.780	0.000	0.000
C10	-1.780	0.000	0.000
H11	1.525	1.525	1.525
H12	-1.525	-1.525	1.525
H13	-1.525	1.525	-1.525
H14	1.525	-1.525	-1.525
H15	2.427	-0.627	0.627
H16	2.427	0.627	-0.627
H17	-2.427	-0.627	-0.627
H18	-2.427	0.627	0.627
H19	-0.627	2.427	0.627
H20	0.627	2.427	-0.627
H21	0.627	-2.427	0.627
H22	-0.627	-2.427	-0.627
H23	-0.627	0.627	2.427
H24	0.627	-0.627	2.427
H25	0.627	0.627	-2.427
H26	-0.627	-0.627	-2.427

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		2.5228	2.5228	2.5228	1.5424	2.9543	1.5424	2.9543	1.5424	2.9543	1.0967	3.4764	3.4764	3.4764	2.1756	2.1756	3.9533	3.3398	2.1756	2.1756	3.3398	3.9533	2.1756	2.1756	3.3398	3.9533
C2	2.5228		2.5228	2.5228	1.5424	2.9543	2.9543	1.5424	2.9543	1.5424	3.4764	1.0967	3.4764	3.4764	3.3398	3.9533	2.1756	2.1756	3.3398	3.9533	2.1756	2.1756	2.1756	2.1756	3.9533	3.3398
C3	2.5228	2.5228		2.5228	2.9543	1.5424	1.5424	2.9543	2.9543	1.5424	3.4764	3.4764	1.0967	3.4764	3.9533	3.3398	2.1756	2.1756	2.1756	2.1756	3.9533	3.3398	3.3398	3.9533	2.1756	2.1756
C4	2.5228	2.5228	2.5228		2.9543	1.5424	2.9543	1.5424	1.5424	2.9543	3.4764	3.4764	3.4764	1.0967	2.1756	2.1756	3.3398	3.9533	3.9533	3.3398	2.1756	2.1756	3.9533	3.3398	2.1756	2.1756
C5	1.5424	1.5424	2.9543	2.9543		3.5591	2.5167	2.5167	2.5167	2.5167	2.1718	2.1718	3.9462	3.9462	2.7587	3.4749	3.4749	2.7587	2.7587	3.4749	2.7587	3.4749	1.0979	1.0979	4.2988	4.2988
C6	2.9543	2.9543	1.5424	1.5424	3.5591		2.5167	2.5167	2.5167	2.5167	3.9462	3.9462	2.1718	2.1718	3.4749	2.7587	2.7587	3.4749	3.4749	2.7587	3.4749	2.7587	4.2988	4.2988	1.0979	1.0979
C7	1.5424	2.9543	1.5424	2.9543	2.5167	2.5167		3.5591	2.5167	2.5167	2.1718	3.9462	2.1718	3.9462	3.4749	2.7587	3.4749	2.7587	1.0979	1.0979	4.2988	4.2988	2.7587	3.4749	2.7587	3.4749
C8	2.9543	1.5424	2.9543	1.5424	2.5167	2.5167	3.5591		2.5167	2.5167	3.9462	2.1718	3.9462	2.1718	2.7587	3.4749	2.7587	3.4749	4.2988	4.2988	1.0979	1.0979	3.4749	2.7587	3.4749	2.7587
C9	1.5424	2.9543	2.9543	1.5424	2.5167	2.5167	2.5167	2.5167		3.5591	2.1718	3.9462	3.9462	2.1718	1.0979	1.0979	4.2988	4.2988	3.4749	2.7587	2.7587	3.4749	3.4749	2.7587	2.7587	3.4749
C10	2.9543	1.5424	1.5424	2.9543	2.5167	2.5167	2.5167	2.5167	3.5591		3.9462	2.1718	2.1718	3.9462	4.2988	4.2988	1.0979	1.0979	2.7587	3.4749	3.4749	2.7587	2.7587	3.4749	3.4749	2.7587
H11	1.0967	3.4764	3.4764	3.4764	2.1718	3.9462	2.1718	3.9462	2.1718	3.9462		4.3136	4.3136	4.3136	2.5003	2.5003	4.9881	4.1509	2.5003	2.5003	4.1509	4.9881	2.5003	2.5003	4.1509	4.9881
H12	3.4764	1.0967	3.4764	3.4764	2.1718	3.9462	3.9462	2.1718	3.9462	2.1718	4.3136		4.3136	4.3136	4.1509	4.9881	2.5003	2.5003	4.1509	4.9881	2.5003	2.5003	2.5003	2.5003	4.9881	4.1509
H13	3.4764	3.4764	1.0967	3.4764	3.9462	2.1718	2.1718	3.9462	3.9462	2.1718	4.3136	4.3136		4.3136	4.9881	4.1509	2.5003	2.5003	2.5003	2.5003	4.9881	4.1509	4.1509	4.9881	2.5003	2.5003
H14	3.4764	3.4764	3.4764	1.0967	3.9462	2.1718	3.9462	2.1718	2.1718	3.9462	4.3136	4.3136	4.3136		2.5003	2.5003	4.1509	4.9881	4.9881	4.1509	2.5003	2.5003	4.9881	4.1509	2.5003	2.5003
H15	2.1756	3.3398	3.9533	2.1756	2.7587	3.4749	3.4749	2.7587	1.0979	4.2988	2.5003	4.1509	4.9881	2.5003		1.7738	5.0130	5.0130	4.3189	3.7601	2.5451	3.7601	3.7601	2.5451	3.7601	4.3189
H16	2.1756	3.9533	3.3398	2.1756	3.4749	2.7587	2.7587	3.4749	1.0979	4.2988	2.5003	4.9881	4.1509	2.5003	1.7738		5.0130	5.0130	3.7601	2.5451	3.7601	4.3189	4.3189	3.7601	2.5451	3.7601
H17	3.9533	2.1756	2.1756	3.3398	3.4749	2.7587	3.4749	2.7587	4.2988	1.0979	4.9881	2.5003	2.5003	4.1509	5.0130	5.0130		1.7738	3.7601	4.3189	3.7601	2.5451	3.7601	4.3189	3.7601	2.5451
H18	3.3398	2.1756	2.1756	3.9533	2.7587	3.4749	2.7587	3.4749	4.2988	1.0979	4.1509	2.5003	2.5003	4.9881	5.0130	5.0130	1.7738		2.5451	3.7601	4.3189	3.7601	2.5451	3.7601	4.3189	3.7601
H19	2.1756	3.3398	2.1756	3.9533	2.7587	3.4749	1.0979	4.2988	3.4749	2.7587	2.5003	4.1509	2.5003	4.9881	4.3189	3.7601	3.7601	2.5451		1.7738	5.0130	5.0130	2.5451	3.7601	3.7601	4.3189
H20	2.1756	3.9533	2.1756	3.3398	3.4749	2.7587	1.0979	4.2988	2.7587	3.4749	2.5003	4.9881	2.5003	4.1509	3.7601	2.5451	4.3189	3.7601	1.7738		5.0130	5.0130	3.7601	4.3189	2.5451	3.7601
H21	3.3398	2.1756	3.9533	2.1756	2.7587	3.4749	4.2988	1.0979	2.7587	3.4749	4.1509	2.5003	4.9881	2.5003	2.5451	3.7601	3.7601	4.3189	5.0130	5.0130		1.7738	3.7601	2.5451	4.3189	3.7601
H22	3.9533	2.1756	3.3398	2.1756	3.4749	2.7587	4.2988	1.0979	3.4749	2.7587	4.9881	2.5003	4.1509	2.5003	3.7601	4.3189	2.5451	3.7601	5.0130	5.0130	1.7738		4.3189	3.7601	3.7601	2.5451
H23	2.1756	2.1756	3.3398	3.9533	1.0979	4.2988	2.7587	3.4749	3.4749	2.7587	2.5003	2.5003	4.1509	4.9881	3.7601	4.3189	3.7601	2.5451	2.5451	3.7601	3.7601	4.3189		1.7738	5.0130	5.0130
H24	2.1756	2.1756	3.9533	3.3398	1.0979	4.2988	3.4749	2.7587	2.7587	3.4749	2.5003	2.5003	4.9881	4.1509	2.5451	3.7601	4.3189	3.7601	3.7601	4.3189	2.5451	3.7601	1.7738		5.0130	5.0130
H25	3.3398	3.9533	2.1756	2.1756	4.2988	1.0979	2.7587	3.4749	2.7587	3.4749	4.1509	4.9881	2.5003	2.5003	3.7601	2.5451	3.7601	4.3189	3.7601	2.5451	4.3189	3.7601	5.0130	5.0130		1.7738
H26	3.9533	3.3398	2.1756	2.1756	4.2988	1.0979	3.4749	2.7587	3.4749	2.7587	4.9881	4.1509	2.5003	2.5003	4.3189	3.7601	2.5451	3.7601	4.3189	3.7601	3.7601	2.5451	5.0130	5.0130	1.7738

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	109.830
C1	C5	H24	109.830	C1	C7	C3	109.731
C1	C7	H19	109.830	C1	C7	H20	109.830
C1	C9	C4	109.731	C1	C9	H15	109.830
C1	C9	H16	109.830	C2	C5	H23	109.830
C2	C5	H24	109.830	C2	C8	C4	109.731
C2	C8	H21	109.830	C2	C8	H22	109.830
C2	C10	C3	109.731	C2	C10	H17	109.830
C2	C10	H18	109.830	C3	C6	C4	109.731
C3	C6	H25	109.830	C3	C6	H26	109.830
C3	C7	H19	109.830	C3	C7	H20	109.830
C3	C10	H17	109.830	C3	C10	H18	109.830
C4	C6	H25	109.830	C4	C6	H26	109.830
C4	C8	H21	109.830	C4	C8	H22	109.830
C4	C9	H15	109.830	C4	C9	H16	109.830
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	107.762	H17	C10	H18	107.762
H19	C7	H20	107.762	H21	C8	H22	107.762
H23	C5	H24	107.762	H25	C6	H26	107.762

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.263
2	C	-0.263
3	C	-0.263
4	C	-0.263
5	C	-0.360
6	C	-0.360
7	C	-0.360
8	C	-0.360
9	C	-0.360
10	C	-0.360
11	H	0.206
12	H	0.206
13	H	0.206
14	H	0.206
15	H	0.199
16	H	0.199
17	H	0.199
18	H	0.199
19	H	0.199
20	H	0.199
21	H	0.199
22	H	0.199
23	H	0.199
24	H	0.199
25	H	0.199
26	H	0.199

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	-62.881	0.000	0.000
y	0.000	-62.881	0.000
z	0.000	0.000	-62.881

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	13.099	0.000	0.000
y	0.000	13.099	0.000
z	0.000	0.000	13.099

<r²> (average value of r²) Å²

<r²>	318.438
(<r²>)^1/2	17.845

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: wB97X-D/3-21G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)