CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-390.319652
Energy at 298.15K	-390.340581
HF Energy	-390.319652
Nuclear repulsion energy	595.816056

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2974	2938	0.00
2	A₁	2941	2905	0.00
3	A₁	1469	1451	0.00
4	A₁	1027	1015	0.00
5	A₁	746	737	0.00
6	A₂	1097	1084	0.00
7	E	2948	2912	0.00
7	E	2948	2912	0.00
8	E	1434	1416	0.00
8	E	1434	1416	0.00
9	E	1363	1347	0.00
9	E	1363	1347	0.00
10	E	1199	1185	0.00
10	E	1199	1185	0.00
11	E	910	899	0.00
11	E	910	899	0.00
12	E	411	406	0.00
12	E	411	406	0.00
13	T₁	2987	2950	0.00
13	T₁	2987	2950	0.00
13	T₁	2987	2950	0.00
14	T₁	1306	1291	0.00
14	T₁	1306	1291	0.00
14	T₁	1306	1291	0.00
15	T₁	1277	1261	0.00
15	T₁	1277	1261	0.00
15	T₁	1277	1261	0.00
16	T₁	1091	1078	0.00
16	T₁	1091	1078	0.00
16	T₁	1091	1078	0.00
17	T₁	1037	1025	0.00
17	T₁	1037	1025	0.00
17	T₁	1037	1025	0.00
18	T₁	879	868	0.00
18	T₁	879	868	0.00
18	T₁	879	868	0.00
19	T₁	346	341	0.00
19	T₁	346	341	0.00
19	T₁	346	341	0.00
20	T₂	2989	2952	76.90
20	T₂	2989	2952	76.90
20	T₂	2989	2952	76.90
21	T₂	2964	2929	149.35
21	T₂	2964	2929	149.35
21	T₂	2964	2929	149.35
22	T₂	2945	2910	24.85
22	T₂	2945	2910	24.85
22	T₂	2945	2910	24.85
23	T₂	1447	1429	11.64
23	T₂	1447	1429	11.64
23	T₂	1447	1429	11.64
24	T₂	1343	1327	0.62
24	T₂	1343	1327	0.62
24	T₂	1343	1327	0.62
25	T₂	1294	1279	0.11
25	T₂	1294	1279	0.11
25	T₂	1294	1279	0.11
26	T₂	1091	1077	3.00
26	T₂	1091	1077	3.00
26	T₂	1091	1077	3.00
27	T₂	964	952	1.53
27	T₂	964	952	1.53
27	T₂	964	952	1.53
28	T₂	813	803	0.77
28	T₂	813	803	0.77
28	T₂	813	803	0.77
29	T₂	644	637	0.00
29	T₂	644	637	0.00
29	T₂	644	637	0.00
30	T₂	450	445	0.09
30	T₂	450	445	0.09
30	T₂	450	445	0.09

Unscaled Zero Point Vibrational Energy (zpe) 52189.8 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 51558.3 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 PBEPBE/Def2TZVPP

A	B	C
0.05607	0.05607	0.05607

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.891	0.891	0.891
C2	-0.891	-0.891	0.891
C3	-0.891	0.891	-0.891
C4	0.891	-0.891	-0.891
C5	0.000	0.000	1.777
C6	0.000	0.000	-1.777
C7	0.000	1.777	0.000
C8	0.000	-1.777	0.000
C9	1.777	0.000	0.000
C10	-1.777	0.000	0.000
H11	1.527	1.527	1.527
H12	-1.527	-1.527	1.527
H13	-1.527	1.527	-1.527
H14	1.527	-1.527	-1.527
H15	2.434	-0.626	0.626
H16	2.434	0.626	-0.626
H17	-2.434	-0.626	-0.626
H18	-2.434	0.626	0.626
H19	-0.626	2.434	0.626
H20	0.626	2.434	-0.626
H21	0.626	-2.434	0.626
H22	-0.626	-2.434	-0.626
H23	-0.626	0.626	2.434
H24	0.626	-0.626	2.434
H25	0.626	0.626	-2.434
H26	-0.626	-0.626	-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		2.5189	2.5189	2.5189	1.5402	2.9501	1.5402	2.9501	1.5402	2.9501	1.1023	3.4777	3.4777	3.4777	2.1801	2.1801	3.9566	3.3454	2.1801	2.1801	3.3454	3.9566	2.1801	2.1801	3.3454	3.9566
C2	2.5189		2.5189	2.5189	1.5402	2.9501	2.9501	1.5402	2.9501	1.5402	3.4777	1.1023	3.4777	3.4777	3.3454	3.9566	2.1801	2.1801	3.3454	3.9566	2.1801	2.1801	2.1801	2.1801	3.9566	3.3454
C3	2.5189	2.5189		2.5189	2.9501	1.5402	1.5402	2.9501	2.9501	1.5402	3.4777	3.4777	1.1023	3.4777	3.9566	3.3454	2.1801	2.1801	2.1801	2.1801	3.9566	3.3454	3.3454	3.9566	2.1801	2.1801
C4	2.5189	2.5189	2.5189		2.9501	1.5402	2.9501	1.5402	1.5402	2.9501	3.4777	3.4777	3.4777	1.1023	2.1801	2.1801	3.3454	3.9566	3.9566	3.3454	2.1801	2.1801	3.9566	3.3454	2.1801	2.1801
C5	1.5402	1.5402	2.9501	2.9501		3.5544	2.5133	2.5133	2.5133	2.5133	2.1740	2.1740	3.9473	3.9473	2.7642	3.4776	3.4776	2.7642	2.7642	3.4776	2.7642	3.4776	1.1027	1.1027	4.3033	4.3033
C6	2.9501	2.9501	1.5402	1.5402	3.5544		2.5133	2.5133	2.5133	2.5133	3.9473	3.9473	2.1740	2.1740	3.4776	2.7642	2.7642	3.4776	3.4776	2.7642	3.4776	2.7642	4.3033	4.3033	1.1027	1.1027
C7	1.5402	2.9501	1.5402	2.9501	2.5133	2.5133		3.5544	2.5133	2.5133	2.1740	3.9473	2.1740	3.9473	3.4776	2.7642	3.4776	2.7642	1.1027	1.1027	4.3033	4.3033	2.7642	3.4776	2.7642	3.4776
C8	2.9501	1.5402	2.9501	1.5402	2.5133	2.5133	3.5544		2.5133	2.5133	3.9473	2.1740	3.9473	2.1740	2.7642	3.4776	2.7642	3.4776	4.3033	4.3033	1.1027	1.1027	3.4776	2.7642	3.4776	2.7642
C9	1.5402	2.9501	2.9501	1.5402	2.5133	2.5133	2.5133	2.5133		3.5544	2.1740	3.9473	3.9473	2.1740	1.1027	1.1027	4.3033	4.3033	3.4776	2.7642	2.7642	3.4776	3.4776	2.7642	2.7642	3.4776
C10	2.9501	1.5402	1.5402	2.9501	2.5133	2.5133	2.5133	2.5133	3.5544		3.9473	2.1740	2.1740	3.9473	4.3033	4.3033	1.1027	1.1027	2.7642	3.4776	3.4776	2.7642	2.7642	3.4776	3.4776	2.7642
H11	1.1023	3.4777	3.4777	3.4777	2.1740	3.9473	2.1740	3.9473	2.1740	3.9473		4.3190	4.3190	4.3190	2.5041	2.5041	4.9963	4.1607	2.5041	2.5041	4.1607	4.9963	2.5041	2.5041	4.1607	4.9963
H12	3.4777	1.1023	3.4777	3.4777	2.1740	3.9473	3.9473	2.1740	3.9473	2.1740	4.3190		4.3190	4.3190	4.1607	4.9963	2.5041	2.5041	4.1607	4.9963	2.5041	2.5041	2.5041	2.5041	4.9963	4.1607
H13	3.4777	3.4777	1.1023	3.4777	3.9473	2.1740	2.1740	3.9473	3.9473	2.1740	4.3190	4.3190		4.3190	4.9963	4.1607	2.5041	2.5041	2.5041	2.5041	4.9963	4.1607	4.1607	4.9963	2.5041	2.5041
H14	3.4777	3.4777	3.4777	1.1023	3.9473	2.1740	3.9473	2.1740	2.1740	3.9473	4.3190	4.3190	4.3190		2.5041	2.5041	4.1607	4.9963	4.9963	4.1607	2.5041	2.5041	4.9963	4.1607	2.5041	2.5041
H15	2.1801	3.3454	3.9566	2.1801	2.7642	3.4776	3.4776	2.7642	1.1027	4.3033	2.5041	4.1607	4.9963	2.5041		1.7716	5.0265	5.0265	4.3279	3.7686	2.5563	3.7686	3.7686	2.5563	3.7686	4.3279
H16	2.1801	3.9566	3.3454	2.1801	3.4776	2.7642	2.7642	3.4776	1.1027	4.3033	2.5041	4.9963	4.1607	2.5041	1.7716		5.0265	5.0265	3.7686	2.5563	3.7686	4.3279	4.3279	3.7686	2.5563	3.7686
H17	3.9566	2.1801	2.1801	3.3454	3.4776	2.7642	3.4776	2.7642	4.3033	1.1027	4.9963	2.5041	2.5041	4.1607	5.0265	5.0265		1.7716	3.7686	4.3279	3.7686	2.5563	3.7686	4.3279	3.7686	2.5563
H18	3.3454	2.1801	2.1801	3.9566	2.7642	3.4776	2.7642	3.4776	4.3033	1.1027	4.1607	2.5041	2.5041	4.9963	5.0265	5.0265	1.7716		2.5563	3.7686	4.3279	3.7686	2.5563	3.7686	4.3279	3.7686
H19	2.1801	3.3454	2.1801	3.9566	2.7642	3.4776	1.1027	4.3033	3.4776	2.7642	2.5041	4.1607	2.5041	4.9963	4.3279	3.7686	3.7686	2.5563		1.7716	5.0265	5.0265	2.5563	3.7686	3.7686	4.3279
H20	2.1801	3.9566	2.1801	3.3454	3.4776	2.7642	1.1027	4.3033	2.7642	3.4776	2.5041	4.9963	2.5041	4.1607	3.7686	2.5563	4.3279	3.7686	1.7716		5.0265	5.0265	3.7686	4.3279	2.5563	3.7686
H21	3.3454	2.1801	3.9566	2.1801	2.7642	3.4776	4.3033	1.1027	2.7642	3.4776	4.1607	2.5041	4.9963	2.5041	2.5563	3.7686	3.7686	4.3279	5.0265	5.0265		1.7716	3.7686	2.5563	4.3279	3.7686
H22	3.9566	2.1801	3.3454	2.1801	3.4776	2.7642	4.3033	1.1027	3.4776	2.7642	4.9963	2.5041	4.1607	2.5041	3.7686	4.3279	2.5563	3.7686	5.0265	5.0265	1.7716		4.3279	3.7686	3.7686	2.5563
H23	2.1801	2.1801	3.3454	3.9566	1.1027	4.3033	2.7642	3.4776	3.4776	2.7642	2.5041	2.5041	4.1607	4.9963	3.7686	4.3279	3.7686	2.5563	2.5563	3.7686	3.7686	4.3279		1.7716	5.0265	5.0265
H24	2.1801	2.1801	3.9566	3.3454	1.1027	4.3033	3.4776	2.7642	2.7642	3.4776	2.5041	2.5041	4.9963	4.1607	2.5563	3.7686	4.3279	3.7686	3.7686	4.3279	2.5563	3.7686	1.7716		5.0265	5.0265
H25	3.3454	3.9566	2.1801	2.1801	4.3033	1.1027	2.7642	3.4776	2.7642	3.4776	4.1607	4.9963	2.5041	2.5041	3.7686	2.5563	3.7686	4.3279	3.7686	2.5563	4.3279	3.7686	5.0265	5.0265		1.7716
H26	3.9566	3.3454	2.1801	2.1801	4.3033	1.1027	3.4776	2.7642	3.4776	2.7642	4.9963	4.1607	2.5041	2.5041	4.3279	3.7686	2.5563	3.7686	4.3279	3.7686	3.7686	2.5563	5.0265	5.0265	1.7716

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.712	C1	C5	H23	110.049
C1	C5	H24	110.049	C1	C7	C3	109.712
C1	C7	H19	110.049	C1	C7	H20	110.049
C1	C9	C4	109.712	C1	C9	H15	110.049
C1	C9	H16	110.049	C2	C5	H23	110.049
C2	C5	H24	110.049	C2	C8	C4	109.712
C2	C8	H21	110.049	C2	C8	H22	110.049
C2	C10	C3	109.712	C2	C10	H17	110.049
C2	C10	H18	110.049	C3	C6	C4	109.712
C3	C6	H25	110.049	C3	C6	H26	110.049
C3	C7	H19	110.049	C3	C7	H20	110.049
C3	C10	H17	110.049	C3	C10	H18	110.049
C4	C6	H25	110.049	C4	C6	H26	110.049
C4	C8	H21	110.049	C4	C8	H22	110.049
C4	C9	H15	110.049	C4	C9	H16	110.049
C5	C1	C7	109.351	C5	C1	C9	109.351
C5	C1	H11	109.592	C5	C2	C8	109.351
C5	C2	C10	109.351	C5	C2	H12	109.592
C6	C3	C7	109.351	C6	C3	C10	109.351
C6	C3	H13	109.592	C6	C4	C8	109.351
C6	C4	C9	109.351	C6	C4	H14	109.592
C7	C1	C9	109.351	C7	C1	H11	109.592
C7	C3	C10	109.351	C7	C3	H13	109.592
C8	C2	C10	109.351	C8	C2	H12	109.592
C8	C4	C9	109.351	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	106.895	H17	C10	H18	106.895
H19	C7	H20	106.895	H21	C8	H22	106.895
H23	C5	H24	106.895	H25	C6	H26	106.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.109
2	C	0.109
3	C	0.109
4	C	0.109
5	C	-0.186
6	C	-0.186
7	C	-0.186
8	C	-0.186
9	C	-0.186
10	C	-0.186
11	H	0.036
12	H	0.036
13	H	0.036
14	H	0.036
15	H	0.044
16	H	0.044
17	H	0.044
18	H	0.044
19	H	0.044
20	H	0.044
21	H	0.044
22	H	0.044
23	H	0.044
24	H	0.044
25	H	0.044
26	H	0.044

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	-64.179	0.000	0.000
y	0.000	-64.179	0.000
z	0.000	0.000	-64.179

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	16.279	0.000	0.000
y	0.000	16.279	0.000
z	0.000	0.000	16.279

<r²> (average value of r²) Å²

<r²>	319.380
(<r²>)^1/2	17.871

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)