CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-390.617761
Energy at 298.15K	-390.638913
Nuclear repulsion energy	596.821024

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	2951	0.00
2	A₁	3021	2915	0.00
3	A₁	1491	1439	0.00
4	A₁	1055	1018	0.00
5	A₁	770	743	0.00
6	A₂	1123	1084	0.00
7	E	3026	2920	0.00
7	E	3026	2920	0.00
8	E	1452	1401	0.00
8	E	1452	1401	0.00
9	E	1404	1355	0.00
9	E	1404	1355	0.00
10	E	1234	1190	0.00
10	E	1234	1190	0.00
11	E	938	905	0.00
11	E	938	905	0.00
12	E	416	402	0.00
12	E	416	402	0.00
13	T₁	3070	2962	0.00
13	T₁	3070	2962	0.00
13	T₁	3070	2962	0.00
14	T₁	1336	1289	0.00
14	T₁	1336	1289	0.00
14	T₁	1336	1289	0.00
15	T₁	1323	1276	0.00
15	T₁	1323	1276	0.00
15	T₁	1323	1276	0.00
16	T₁	1130	1091	0.00
16	T₁	1130	1091	0.00
16	T₁	1130	1091	0.00
17	T₁	1072	1034	0.00
17	T₁	1072	1034	0.00
17	T₁	1072	1034	0.00
18	T₁	896	865	0.00
18	T₁	896	865	0.00
18	T₁	896	865	0.00
19	T₁	343	331	0.00
19	T₁	343	331	0.00
19	T₁	343	331	0.00
20	T₂	3073	2966	77.50
20	T₂	3073	2966	77.50
20	T₂	3073	2966	77.50
21	T₂	3048	2942	137.17
21	T₂	3048	2942	137.17
21	T₂	3048	2942	137.17
22	T₂	3024	2918	31.87
22	T₂	3024	2918	31.87
22	T₂	3024	2918	31.87
23	T₂	1468	1416	10.44
23	T₂	1468	1416	10.44
23	T₂	1468	1416	10.44
24	T₂	1378	1330	0.04
24	T₂	1378	1330	0.04
24	T₂	1378	1330	0.04
25	T₂	1346	1298	0.18
25	T₂	1346	1298	0.18
25	T₂	1346	1298	0.18
26	T₂	1121	1082	3.08
26	T₂	1121	1082	3.08
26	T₂	1121	1082	3.08
27	T₂	990	956	1.34
27	T₂	990	956	1.34
27	T₂	990	956	1.34
28	T₂	833	804	0.52
28	T₂	833	804	0.52
28	T₂	833	804	0.52
29	T₂	659	636	0.00
29	T₂	659	636	0.00
29	T₂	659	636	0.00
30	T₂	458	442	0.08
30	T₂	458	442	0.08
30	T₂	458	442	0.08

Unscaled Zero Point Vibrational Energy (zpe) 53577.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 51701.9 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 B3PW91/cc-pVDZ

A	B	C
0.05629	0.05629	0.05629

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.888	0.888	0.888
C2	-0.888	-0.888	0.888
C3	-0.888	0.888	-0.888
C4	0.888	-0.888	-0.888
C5	0.000	0.000	1.773
C6	0.000	0.000	-1.773
C7	0.000	1.773	0.000
C8	0.000	-1.773	0.000
C9	1.773	0.000	0.000
C10	-1.773	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	2.432	-0.626	0.626
H16	2.432	0.626	-0.626
H17	-2.432	-0.626	-0.626
H18	-2.432	0.626	0.626
H19	-0.626	2.432	0.626
H20	0.626	2.432	-0.626
H21	0.626	-2.432	0.626
H22	-0.626	-2.432	-0.626
H23	-0.626	0.626	2.432
H24	0.626	-0.626	2.432
H25	0.626	0.626	-2.432
H26	-0.626	-0.626	-2.432

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		2.5129	2.5129	2.5129	1.5367	2.9433	1.5367	2.9433	1.5367	2.9433	1.1034	3.4728	3.4728	3.4728	2.1786	2.1786	3.9517	3.3411	2.1786	2.1786	3.3411	3.9517	2.1786	2.1786	3.3411	3.9517
C2	2.5129		2.5129	2.5129	1.5367	2.9433	2.9433	1.5367	2.9433	1.5367	3.4728	1.1034	3.4728	3.4728	3.3411	3.9517	2.1786	2.1786	3.3411	3.9517	2.1786	2.1786	2.1786	2.1786	3.9517	3.3411
C3	2.5129	2.5129		2.5129	2.9433	1.5367	1.5367	2.9433	2.9433	1.5367	3.4728	3.4728	1.1034	3.4728	3.9517	3.3411	2.1786	2.1786	2.1786	2.1786	3.9517	3.3411	3.3411	3.9517	2.1786	2.1786
C4	2.5129	2.5129	2.5129		2.9433	1.5367	2.9433	1.5367	1.5367	2.9433	3.4728	3.4728	3.4728	1.1034	2.1786	2.1786	3.3411	3.9517	3.9517	3.3411	2.1786	2.1786	3.9517	3.3411	2.1786	2.1786
C5	1.5367	1.5367	2.9433	2.9433		3.5463	2.5076	2.5076	2.5076	2.5076	2.1716	2.1716	3.9415	3.9415	2.7609	3.4736	3.4736	2.7609	2.7609	3.4736	2.7609	3.4736	1.1042	1.1042	4.2976	4.2976
C6	2.9433	2.9433	1.5367	1.5367	3.5463		2.5076	2.5076	2.5076	2.5076	3.9415	3.9415	2.1716	2.1716	3.4736	2.7609	2.7609	3.4736	3.4736	2.7609	3.4736	2.7609	4.2976	4.2976	1.1042	1.1042
C7	1.5367	2.9433	1.5367	2.9433	2.5076	2.5076		3.5463	2.5076	2.5076	2.1716	3.9415	2.1716	3.9415	3.4736	2.7609	3.4736	2.7609	1.1042	1.1042	4.2976	4.2976	2.7609	3.4736	2.7609	3.4736
C8	2.9433	1.5367	2.9433	1.5367	2.5076	2.5076	3.5463		2.5076	2.5076	3.9415	2.1716	3.9415	2.1716	2.7609	3.4736	2.7609	3.4736	4.2976	4.2976	1.1042	1.1042	3.4736	2.7609	3.4736	2.7609
C9	1.5367	2.9433	2.9433	1.5367	2.5076	2.5076	2.5076	2.5076		3.5463	2.1716	3.9415	3.9415	2.1716	1.1042	1.1042	4.2976	4.2976	3.4736	2.7609	2.7609	3.4736	3.4736	2.7609	2.7609	3.4736
C10	2.9433	1.5367	1.5367	2.9433	2.5076	2.5076	2.5076	2.5076	3.5463		3.9415	2.1716	2.1716	3.9415	4.2976	4.2976	1.1042	1.1042	2.7609	3.4736	3.4736	2.7609	2.7609	3.4736	3.4736	2.7609
H11	1.1034	3.4728	3.4728	3.4728	2.1716	3.9415	2.1716	3.9415	2.1716	3.9415		4.3148	4.3148	4.3148	2.5023	2.5023	4.9925	4.1568	2.5023	2.5023	4.1568	4.9925	2.5023	2.5023	4.1568	4.9925
H12	3.4728	1.1034	3.4728	3.4728	2.1716	3.9415	3.9415	2.1716	3.9415	2.1716	4.3148		4.3148	4.3148	4.1568	4.9925	2.5023	2.5023	4.1568	4.9925	2.5023	2.5023	2.5023	2.5023	4.9925	4.1568
H13	3.4728	3.4728	1.1034	3.4728	3.9415	2.1716	2.1716	3.9415	3.9415	2.1716	4.3148	4.3148		4.3148	4.9925	4.1568	2.5023	2.5023	2.5023	2.5023	4.9925	4.1568	4.1568	4.9925	2.5023	2.5023
H14	3.4728	3.4728	3.4728	1.1034	3.9415	2.1716	3.9415	2.1716	2.1716	3.9415	4.3148	4.3148	4.3148		2.5023	2.5023	4.1568	4.9925	4.9925	4.1568	2.5023	2.5023	4.9925	4.1568	2.5023	2.5023
H15	2.1786	3.3411	3.9517	2.1786	2.7609	3.4736	3.4736	2.7609	1.1042	4.2976	2.5023	4.1568	4.9925	2.5023		1.7720	5.0230	5.0230	4.3255	3.7663	2.5535	3.7663	3.7663	2.5535	3.7663	4.3255
H16	2.1786	3.9517	3.3411	2.1786	3.4736	2.7609	2.7609	3.4736	1.1042	4.2976	2.5023	4.9925	4.1568	2.5023	1.7720		5.0230	5.0230	3.7663	2.5535	3.7663	4.3255	4.3255	3.7663	2.5535	3.7663
H17	3.9517	2.1786	2.1786	3.3411	3.4736	2.7609	3.4736	2.7609	4.2976	1.1042	4.9925	2.5023	2.5023	4.1568	5.0230	5.0230		1.7720	3.7663	4.3255	3.7663	2.5535	3.7663	4.3255	3.7663	2.5535
H18	3.3411	2.1786	2.1786	3.9517	2.7609	3.4736	2.7609	3.4736	4.2976	1.1042	4.1568	2.5023	2.5023	4.9925	5.0230	5.0230	1.7720		2.5535	3.7663	4.3255	3.7663	2.5535	3.7663	4.3255	3.7663
H19	2.1786	3.3411	2.1786	3.9517	2.7609	3.4736	1.1042	4.2976	3.4736	2.7609	2.5023	4.1568	2.5023	4.9925	4.3255	3.7663	3.7663	2.5535		1.7720	5.0230	5.0230	2.5535	3.7663	3.7663	4.3255
H20	2.1786	3.9517	2.1786	3.3411	3.4736	2.7609	1.1042	4.2976	2.7609	3.4736	2.5023	4.9925	2.5023	4.1568	3.7663	2.5535	4.3255	3.7663	1.7720		5.0230	5.0230	3.7663	4.3255	2.5535	3.7663
H21	3.3411	2.1786	3.9517	2.1786	2.7609	3.4736	4.2976	1.1042	2.7609	3.4736	4.1568	2.5023	4.9925	2.5023	2.5535	3.7663	3.7663	4.3255	5.0230	5.0230		1.7720	3.7663	2.5535	4.3255	3.7663
H22	3.9517	2.1786	3.3411	2.1786	3.4736	2.7609	4.2976	1.1042	3.4736	2.7609	4.9925	2.5023	4.1568	2.5023	3.7663	4.3255	2.5535	3.7663	5.0230	5.0230	1.7720		4.3255	3.7663	3.7663	2.5535
H23	2.1786	2.1786	3.3411	3.9517	1.1042	4.2976	2.7609	3.4736	3.4736	2.7609	2.5023	2.5023	4.1568	4.9925	3.7663	4.3255	3.7663	2.5535	2.5535	3.7663	3.7663	4.3255		1.7720	5.0230	5.0230
H24	2.1786	2.1786	3.9517	3.3411	1.1042	4.2976	3.4736	2.7609	2.7609	3.4736	2.5023	2.5023	4.9925	4.1568	2.5535	3.7663	4.3255	3.7663	3.7663	4.3255	2.5535	3.7663	1.7720		5.0230	5.0230
H25	3.3411	3.9517	2.1786	2.1786	4.2976	1.1042	2.7609	3.4736	2.7609	3.4736	4.1568	4.9925	2.5023	2.5023	3.7663	2.5535	3.7663	4.3255	3.7663	2.5535	4.3255	3.7663	5.0230	5.0230		1.7720
H26	3.9517	3.3411	2.1786	2.1786	4.2976	1.1042	3.4736	2.7609	3.4736	2.7609	4.9925	4.1568	2.5023	2.5023	4.3255	3.7663	2.5535	3.7663	4.3255	3.7663	3.7663	2.5535	5.0230	5.0230	1.7720

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.701	C1	C5	H23	110.095
C1	C5	H24	110.095	C1	C7	C3	109.701
C1	C7	H19	110.095	C1	C7	H20	110.095
C1	C9	C4	109.701	C1	C9	H15	110.095
C1	C9	H16	110.095	C2	C5	H23	110.095
C2	C5	H24	110.095	C2	C8	C4	109.701
C2	C8	H21	110.095	C2	C8	H22	110.095
C2	C10	C3	109.701	C2	C10	H17	110.095
C2	C10	H18	110.095	C3	C6	C4	109.701
C3	C6	H25	110.095	C3	C6	H26	110.095
C3	C7	H19	110.095	C3	C7	H20	110.095
C3	C10	H17	110.095	C3	C10	H18	110.095
C4	C6	H25	110.095	C4	C6	H26	110.095
C4	C8	H21	110.095	C4	C8	H22	110.095
C4	C9	H15	110.095	C4	C9	H16	110.095
C5	C1	C7	109.356	C5	C1	C9	109.356
C5	C1	H11	109.586	C5	C2	C8	109.356
C5	C2	C10	109.356	C5	C2	H12	109.586
C6	C3	C7	109.356	C6	C3	C10	109.356
C6	C3	H13	109.586	C6	C4	C8	109.356
C6	C4	C9	109.356	C6	C4	H14	109.586
C7	C1	C9	109.356	C7	C1	H11	109.586
C7	C3	C10	109.356	C7	C3	H13	109.586
C8	C2	C10	109.356	C8	C2	H12	109.586
C8	C4	C9	109.356	C8	C4	H14	109.586
C9	C1	H11	109.586	C9	C4	H14	109.586
C10	C2	H12	109.586	C10	C3	H13	109.586
H15	C9	H16	106.720	H17	C10	H18	106.720
H19	C7	H20	106.720	H21	C8	H22	106.720
H23	C5	H24	106.720	H25	C6	H26	106.720

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	C	-0.123
3	C	-0.123
4	C	-0.123
5	C	0.054
6	C	0.054
7	C	0.054
8	C	0.054
9	C	0.054
10	C	0.054
11	H	-0.008
12	H	-0.008
13	H	-0.008
14	H	-0.008
15	H	0.017
16	H	0.017
17	H	0.017
18	H	0.017
19	H	0.017
20	H	0.017
21	H	0.017
22	H	0.017
23	H	0.017
24	H	0.017
25	H	0.017
26	H	0.017

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	-63.240	0.000	0.000
y	0.000	-63.240	0.000
z	0.000	0.000	-63.240

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	14.819	0.000	0.000
y	0.000	14.819	0.000
z	0.000	0.000	14.819

<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: B3PW91/cc-pVDZ

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)