CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-390.744421
Energy at 298.15K	-390.765845
HF Energy	-390.744421
Nuclear repulsion energy	598.568606

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3075	2936	0.00
2	A₁	3037	2900	0.00
3	A₁	1542	1473	0.00
4	A₁	1077	1028	0.00
5	A₁	773	738	0.00
6	A₂	1164	1111	0.00
7	E	3037	2901	0.00
7	E	3037	2901	0.00
8	E	1504	1437	0.00
8	E	1504	1437	0.00
9	E	1435	1370	0.00
9	E	1435	1370	0.00
10	E	1268	1211	0.00
10	E	1268	1211	0.00
11	E	943	901	0.00
11	E	943	901	0.00
12	E	429	410	0.00
12	E	429	410	0.00
13	T₁	3079	2941	0.00
13	T₁	3079	2941	0.00
13	T₁	3079	2941	0.00
14	T₁	1378	1316	0.00
14	T₁	1378	1316	0.00
14	T₁	1378	1316	0.00
15	T₁	1349	1289	0.00
15	T₁	1349	1289	0.00
15	T₁	1349	1289	0.00
16	T₁	1170	1117	0.00
16	T₁	1170	1117	0.00
16	T₁	1170	1117	0.00
17	T₁	1083	1035	0.00
17	T₁	1083	1035	0.00
17	T₁	1083	1035	0.00
18	T₁	927	886	0.00
18	T₁	927	886	0.00
18	T₁	927	886	0.00
19	T₁	358	342	0.00
19	T₁	358	342	0.00
19	T₁	358	342	0.00
20	T₂	3084	2946	80.28
20	T₂	3084	2946	80.28
20	T₂	3084	2946	80.28
21	T₂	3065	2927	123.57
21	T₂	3065	2927	123.57
21	T₂	3065	2927	123.57
22	T₂	3037	2901	48.98
22	T₂	3037	2901	48.98
22	T₂	3037	2901	48.98
23	T₂	1518	1450	12.78
23	T₂	1518	1450	12.78
23	T₂	1518	1450	12.78
24	T₂	1415	1351	1.59
24	T₂	1415	1351	1.59
24	T₂	1415	1351	1.59
25	T₂	1376	1314	0.09
25	T₂	1376	1314	0.09
25	T₂	1376	1314	0.09
26	T₂	1145	1094	3.46
26	T₂	1145	1094	3.46
26	T₂	1145	1094	3.46
27	T₂	1003	957	1.72
27	T₂	1003	957	1.72
27	T₂	1003	957	1.72
28	T₂	834	796	0.66
28	T₂	834	796	0.66
28	T₂	834	796	0.66
29	T₂	678	648	0.01
29	T₂	678	648	0.01
29	T₂	678	648	0.01
30	T₂	480	459	0.10
30	T₂	480	459	0.10
30	T₂	480	459	0.10

Unscaled Zero Point Vibrational Energy (zpe) 54419.9 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 51971.0 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/TZVP

A	B	C
0.05657	0.05657	0.05657

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.887	0.887	0.887
C2	-0.887	-0.887	0.887
C3	-0.887	0.887	-0.887
C4	0.887	-0.887	-0.887
C5	0.000	0.000	1.770
C6	0.000	0.000	-1.770
C7	0.000	1.770	0.000
C8	0.000	-1.770	0.000
C9	1.770	0.000	0.000
C10	-1.770	0.000	0.000
H11	1.518	1.518	1.518
H12	-1.518	-1.518	1.518
H13	-1.518	1.518	-1.518
H14	1.518	-1.518	-1.518
H15	2.420	-0.623	0.623
H16	2.420	0.623	-0.623
H17	-2.420	-0.623	-0.623
H18	-2.420	0.623	0.623
H19	-0.623	2.420	0.623
H20	0.623	2.420	-0.623
H21	0.623	-2.420	0.623
H22	-0.623	-2.420	-0.623
H23	-0.623	0.623	2.420
H24	0.623	-0.623	2.420
H25	0.623	0.623	-2.420
H26	-0.623	-0.623	-2.420

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		2.5088	2.5088	2.5088	1.5341	2.9383	1.5341	2.9383	1.5341	2.9383	1.0934	3.4596	3.4596	3.4596	2.1680	2.1680	3.9366	3.3285	2.1680	2.1680	3.3285	3.9366	2.1680	2.1680	3.3285	3.9366
C2	2.5088		2.5088	2.5088	1.5341	2.9383	2.9383	1.5341	2.9383	1.5341	3.4596	1.0934	3.4596	3.4596	3.3285	3.9366	2.1680	2.1680	3.3285	3.9366	2.1680	2.1680	2.1680	2.1680	3.9366	3.3285
C3	2.5088	2.5088		2.5088	2.9383	1.5341	1.5341	2.9383	2.9383	1.5341	3.4596	3.4596	1.0934	3.4596	3.9366	3.3285	2.1680	2.1680	2.1680	2.1680	3.9366	3.3285	3.3285	3.9366	2.1680	2.1680
C4	2.5088	2.5088	2.5088		2.9383	1.5341	2.9383	1.5341	1.5341	2.9383	3.4596	3.4596	3.4596	1.0934	2.1680	2.1680	3.3285	3.9366	3.9366	3.3285	2.1680	2.1680	3.9366	3.3285	2.1680	2.1680
C5	1.5341	1.5341	2.9383	2.9383		3.5403	2.5034	2.5034	2.5034	2.5034	2.1618	2.1618	3.9273	3.9273	2.7501	3.4600	3.4600	2.7501	2.7501	3.4600	2.7501	3.4600	1.0946	1.0946	4.2821	4.2821
C6	2.9383	2.9383	1.5341	1.5341	3.5403		2.5034	2.5034	2.5034	2.5034	3.9273	3.9273	2.1618	2.1618	3.4600	2.7501	2.7501	3.4600	3.4600	2.7501	3.4600	2.7501	4.2821	4.2821	1.0946	1.0946
C7	1.5341	2.9383	1.5341	2.9383	2.5034	2.5034		3.5403	2.5034	2.5034	2.1618	3.9273	2.1618	3.9273	3.4600	2.7501	3.4600	2.7501	1.0946	1.0946	4.2821	4.2821	2.7501	3.4600	2.7501	3.4600
C8	2.9383	1.5341	2.9383	1.5341	2.5034	2.5034	3.5403		2.5034	2.5034	3.9273	2.1618	3.9273	2.1618	2.7501	3.4600	2.7501	3.4600	4.2821	4.2821	1.0946	1.0946	3.4600	2.7501	3.4600	2.7501
C9	1.5341	2.9383	2.9383	1.5341	2.5034	2.5034	2.5034	2.5034		3.5403	2.1618	3.9273	3.9273	2.1618	1.0946	1.0946	4.2821	4.2821	3.4600	2.7501	2.7501	3.4600	3.4600	2.7501	2.7501	3.4600
C10	2.9383	1.5341	1.5341	2.9383	2.5034	2.5034	2.5034	2.5034	3.5403		3.9273	2.1618	2.1618	3.9273	4.2821	4.2821	1.0946	1.0946	2.7501	3.4600	3.4600	2.7501	2.7501	3.4600	3.4600	2.7501
H11	1.0934	3.4596	3.4596	3.4596	2.1618	3.9273	2.1618	3.9273	2.1618	3.9273		4.2942	4.2942	4.2942	2.4899	2.4899	4.9679	4.1374	2.4899	2.4899	4.1374	4.9679	2.4899	2.4899	4.1374	4.9679
H12	3.4596	1.0934	3.4596	3.4596	2.1618	3.9273	3.9273	2.1618	3.9273	2.1618	4.2942		4.2942	4.2942	4.1374	4.9679	2.4899	2.4899	4.1374	4.9679	2.4899	2.4899	2.4899	2.4899	4.9679	4.1374
H13	3.4596	3.4596	1.0934	3.4596	3.9273	2.1618	2.1618	3.9273	3.9273	2.1618	4.2942	4.2942		4.2942	4.9679	4.1374	2.4899	2.4899	2.4899	2.4899	4.9679	4.1374	4.1374	4.9679	2.4899	2.4899
H14	3.4596	3.4596	3.4596	1.0934	3.9273	2.1618	3.9273	2.1618	2.1618	3.9273	4.2942	4.2942	4.2942		2.4899	2.4899	4.1374	4.9679	4.9679	4.1374	2.4899	2.4899	4.9679	4.1374	2.4899	2.4899
H15	2.1680	3.3285	3.9366	2.1680	2.7501	3.4600	3.4600	2.7501	1.0946	4.2821	2.4899	4.1374	4.9679	2.4899		1.7610	4.9986	4.9986	4.3036	3.7474	2.5426	3.7474	3.7474	2.5426	3.7474	4.3036
H16	2.1680	3.9366	3.3285	2.1680	3.4600	2.7501	2.7501	3.4600	1.0946	4.2821	2.4899	4.9679	4.1374	2.4899	1.7610		4.9986	4.9986	3.7474	2.5426	3.7474	4.3036	4.3036	3.7474	2.5426	3.7474
H17	3.9366	2.1680	2.1680	3.3285	3.4600	2.7501	3.4600	2.7501	4.2821	1.0946	4.9679	2.4899	2.4899	4.1374	4.9986	4.9986		1.7610	3.7474	4.3036	3.7474	2.5426	3.7474	4.3036	3.7474	2.5426
H18	3.3285	2.1680	2.1680	3.9366	2.7501	3.4600	2.7501	3.4600	4.2821	1.0946	4.1374	2.4899	2.4899	4.9679	4.9986	4.9986	1.7610		2.5426	3.7474	4.3036	3.7474	2.5426	3.7474	4.3036	3.7474
H19	2.1680	3.3285	2.1680	3.9366	2.7501	3.4600	1.0946	4.2821	3.4600	2.7501	2.4899	4.1374	2.4899	4.9679	4.3036	3.7474	3.7474	2.5426		1.7610	4.9986	4.9986	2.5426	3.7474	3.7474	4.3036
H20	2.1680	3.9366	2.1680	3.3285	3.4600	2.7501	1.0946	4.2821	2.7501	3.4600	2.4899	4.9679	2.4899	4.1374	3.7474	2.5426	4.3036	3.7474	1.7610		4.9986	4.9986	3.7474	4.3036	2.5426	3.7474
H21	3.3285	2.1680	3.9366	2.1680	2.7501	3.4600	4.2821	1.0946	2.7501	3.4600	4.1374	2.4899	4.9679	2.4899	2.5426	3.7474	3.7474	4.3036	4.9986	4.9986		1.7610	3.7474	2.5426	4.3036	3.7474
H22	3.9366	2.1680	3.3285	2.1680	3.4600	2.7501	4.2821	1.0946	3.4600	2.7501	4.9679	2.4899	4.1374	2.4899	3.7474	4.3036	2.5426	3.7474	4.9986	4.9986	1.7610		4.3036	3.7474	3.7474	2.5426
H23	2.1680	2.1680	3.3285	3.9366	1.0946	4.2821	2.7501	3.4600	3.4600	2.7501	2.4899	2.4899	4.1374	4.9679	3.7474	4.3036	3.7474	2.5426	2.5426	3.7474	3.7474	4.3036		1.7610	4.9986	4.9986
H24	2.1680	2.1680	3.9366	3.3285	1.0946	4.2821	3.4600	2.7501	2.7501	3.4600	2.4899	2.4899	4.9679	4.1374	2.5426	3.7474	4.3036	3.7474	3.7474	4.3036	2.5426	3.7474	1.7610		4.9986	4.9986
H25	3.3285	3.9366	2.1680	2.1680	4.2821	1.0946	2.7501	3.4600	2.7501	3.4600	4.1374	4.9679	2.4899	2.4899	3.7474	2.5426	3.7474	4.3036	3.7474	2.5426	4.3036	3.7474	4.9986	4.9986		1.7610
H26	3.9366	3.3285	2.1680	2.1680	4.2821	1.0946	3.4600	2.7501	3.4600	2.7501	4.9679	4.1374	2.4899	2.4899	4.3036	3.7474	2.5426	3.7474	4.3036	3.7474	3.7474	2.5426	4.9986	4.9986	1.7610

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.704	C1	C5	H23	110.001
C1	C5	H24	110.001	C1	C7	C3	109.704
C1	C7	H19	110.001	C1	C7	H20	110.001
C1	C9	C4	109.704	C1	C9	H15	110.001
C1	C9	H16	110.001	C2	C5	H23	110.001
C2	C5	H24	110.001	C2	C8	C4	109.704
C2	C8	H21	110.001	C2	C8	H22	110.001
C2	C10	C3	109.704	C2	C10	H17	110.001
C2	C10	H18	110.001	C3	C6	C4	109.704
C3	C6	H25	110.001	C3	C6	H26	110.001
C3	C7	H19	110.001	C3	C7	H20	110.001
C3	C10	H17	110.001	C3	C10	H18	110.001
C4	C6	H25	110.001	C4	C6	H26	110.001
C4	C8	H21	110.001	C4	C8	H22	110.001
C4	C9	H15	110.001	C4	C9	H16	110.001
C5	C1	C7	109.355	C5	C1	C9	109.355
C5	C1	H11	109.587	C5	C2	C8	109.355
C5	C2	C10	109.355	C5	C2	H12	109.587
C6	C3	C7	109.355	C6	C3	C10	109.355
C6	C3	H13	109.587	C6	C4	C8	109.355
C6	C4	C9	109.355	C6	C4	H14	109.587
C7	C1	C9	109.355	C7	C1	H11	109.587
C7	C3	C10	109.355	C7	C3	H13	109.587
C8	C2	C10	109.355	C8	C2	H12	109.587
C8	C4	C9	109.355	C8	C4	H14	109.587
C9	C1	H11	109.587	C9	C4	H14	109.587
C10	C2	H12	109.587	C10	C3	H13	109.587
H15	C9	H16	107.100	H17	C10	H18	107.100
H19	C7	H20	107.100	H21	C8	H22	107.100
H23	C5	H24	107.100	H25	C6	H26	107.100

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.042
2	C	0.042
3	C	0.042
4	C	0.042
5	C	-0.417
6	C	-0.417
7	C	-0.417
8	C	-0.417
9	C	-0.417
10	C	-0.417
11	H	0.172
12	H	0.172
13	H	0.172
14	H	0.172
15	H	0.137
16	H	0.137
17	H	0.137
18	H	0.137
19	H	0.137
20	H	0.137
21	H	0.137
22	H	0.137
23	H	0.137
24	H	0.137
25	H	0.137
26	H	0.137

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	-63.457	0.000	0.000
y	0.000	-63.457	0.000
z	0.000	0.000	-63.457

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	15.176	0.000	0.000
y	0.000	15.176	0.000
z	0.000	0.000	15.176

<r²> (average value of r²) Å²

<r²>	316.351
(<r²>)^1/2	17.786

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: wB97X-D/TZVP

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)