CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-390.599838
Energy at 298.15K	-390.620917
HF Energy	-390.599838
Nuclear repulsion energy	596.619065

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2988	2947	0.00
2	A₁	2954	2912	0.00
3	A₁	1500	1479	0.00
4	A₁	1041	1026	0.00
5	A₁	741	730	0.00
6	A₂	1115	1099	0.00
7	E	2961	2919	0.00
7	E	2961	2919	0.00
8	E	1463	1442	0.00
8	E	1463	1442	0.00
9	E	1381	1361	0.00
9	E	1381	1361	0.00
10	E	1219	1202	0.00
10	E	1219	1202	0.00
11	E	905	893	0.00
11	E	905	893	0.00
12	E	416	411	0.00
12	E	416	411	0.00
13	T₁	2997	2955	0.00
13	T₁	2997	2955	0.00
13	T₁	2997	2955	0.00
14	T₁	1329	1310	0.00
14	T₁	1329	1310	0.00
14	T₁	1329	1310	0.00
15	T₁	1289	1271	0.00
15	T₁	1289	1271	0.00
15	T₁	1289	1271	0.00
16	T₁	1111	1096	0.00
16	T₁	1111	1096	0.00
16	T₁	1111	1096	0.00
17	T₁	1037	1022	0.00
17	T₁	1037	1022	0.00
17	T₁	1037	1022	0.00
18	T₁	894	882	0.00
18	T₁	894	882	0.00
18	T₁	894	882	0.00
19	T₁	347	342	0.00
19	T₁	347	342	0.00
19	T₁	347	342	0.00
20	T₂	3001	2959	100.89
20	T₂	3001	2959	100.89
20	T₂	3001	2959	100.89
21	T₂	2977	2935	188.15
21	T₂	2977	2935	188.15
21	T₂	2977	2935	188.15
22	T₂	2958	2916	18.41
22	T₂	2958	2916	18.41
22	T₂	2958	2916	18.41
23	T₂	1476	1456	8.28
23	T₂	1476	1456	8.28
23	T₂	1476	1456	8.28
24	T₂	1365	1346	0.01
24	T₂	1365	1346	0.01
24	T₂	1365	1346	0.01
25	T₂	1309	1291	0.11
25	T₂	1309	1291	0.11
25	T₂	1309	1291	0.11
26	T₂	1105	1090	2.99
26	T₂	1105	1090	2.99
26	T₂	1105	1090	2.99
27	T₂	968	955	1.18
27	T₂	968	955	1.18
27	T₂	968	955	1.18
28	T₂	806	795	0.66
28	T₂	806	795	0.66
28	T₂	806	795	0.66
29	T₂	654	644	0.00
29	T₂	654	644	0.00
29	T₂	654	644	0.00
30	T₂	463	456	0.08
30	T₂	463	456	0.08
30	T₂	463	456	0.08

Unscaled Zero Point Vibrational Energy (zpe) 52639.6 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 51902.6 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 B97D3/cc-pVTZ

A	B	C
0.05619	0.05619	0.05619

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.890	0.890	0.890
C2	-0.890	-0.890	0.890
C3	-0.890	0.890	-0.890
C4	0.890	-0.890	-0.890
C5	0.000	0.000	1.776
C6	0.000	0.000	-1.776
C7	0.000	1.776	0.000
C8	0.000	-1.776	0.000
C9	1.776	0.000	0.000
C10	-1.776	0.000	0.000
H11	1.524	1.524	1.524
H12	-1.524	-1.524	1.524
H13	-1.524	1.524	-1.524
H14	1.524	-1.524	-1.524
H15	2.429	-0.624	0.624
H16	2.429	0.624	-0.624
H17	-2.429	-0.624	-0.624
H18	-2.429	0.624	0.624
H19	-0.624	2.429	0.624
H20	0.624	2.429	-0.624
H21	0.624	-2.429	0.624
H22	-0.624	-2.429	-0.624
H23	-0.624	0.624	2.429
H24	0.624	-0.624	2.429
H25	0.624	0.624	-2.429
H26	-0.624	-0.624	-2.429

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		2.5173	2.5173	2.5173	1.5392	2.9481	1.5392	2.9481	1.5392	2.9481	1.0973	3.4715	3.4715	3.4715	2.1752	2.1752	3.9497	3.3403	2.1752	2.1752	3.3403	3.9497	2.1752	2.1752	3.3403	3.9497
C2	2.5173		2.5173	2.5173	1.5392	2.9481	2.9481	1.5392	2.9481	1.5392	3.4715	1.0973	3.4715	3.4715	3.3403	3.9497	2.1752	2.1752	3.3403	3.9497	2.1752	2.1752	2.1752	2.1752	3.9497	3.3403
C3	2.5173	2.5173		2.5173	2.9481	1.5392	1.5392	2.9481	2.9481	1.5392	3.4715	3.4715	1.0973	3.4715	3.9497	3.3403	2.1752	2.1752	2.1752	2.1752	3.9497	3.3403	3.3403	3.9497	2.1752	2.1752
C4	2.5173	2.5173	2.5173		2.9481	1.5392	2.9481	1.5392	1.5392	2.9481	3.4715	3.4715	3.4715	1.0973	2.1752	2.1752	3.3403	3.9497	3.9497	3.3403	2.1752	2.1752	3.9497	3.3403	2.1752	2.1752
C5	1.5392	1.5392	2.9481	2.9481		3.5518	2.5115	2.5115	2.5115	2.5115	2.1693	2.1693	3.9406	3.9406	2.7598	3.4711	3.4711	2.7598	2.7598	3.4711	2.7598	3.4711	1.0978	1.0978	4.2965	4.2965
C6	2.9481	2.9481	1.5392	1.5392	3.5518		2.5115	2.5115	2.5115	2.5115	3.9406	3.9406	2.1693	2.1693	3.4711	2.7598	2.7598	3.4711	3.4711	2.7598	3.4711	2.7598	4.2965	4.2965	1.0978	1.0978
C7	1.5392	2.9481	1.5392	2.9481	2.5115	2.5115		3.5518	2.5115	2.5115	2.1693	3.9406	2.1693	3.9406	3.4711	2.7598	3.4711	2.7598	1.0978	1.0978	4.2965	4.2965	2.7598	3.4711	2.7598	3.4711
C8	2.9481	1.5392	2.9481	1.5392	2.5115	2.5115	3.5518		2.5115	2.5115	3.9406	2.1693	3.9406	2.1693	2.7598	3.4711	2.7598	3.4711	4.2965	4.2965	1.0978	1.0978	3.4711	2.7598	3.4711	2.7598
C9	1.5392	2.9481	2.9481	1.5392	2.5115	2.5115	2.5115	2.5115		3.5518	2.1693	3.9406	3.9406	2.1693	1.0978	1.0978	4.2965	4.2965	3.4711	2.7598	2.7598	3.4711	3.4711	2.7598	2.7598	3.4711
C10	2.9481	1.5392	1.5392	2.9481	2.5115	2.5115	2.5115	2.5115	3.5518		3.9406	2.1693	2.1693	3.9406	4.2965	4.2965	1.0978	1.0978	2.7598	3.4711	3.4711	2.7598	2.7598	3.4711	3.4711	2.7598
H11	1.0973	3.4715	3.4715	3.4715	2.1693	3.9406	2.1693	3.9406	2.1693	3.9406		4.3091	4.3091	4.3091	2.4981	2.4981	4.9845	4.1522	2.4981	2.4981	4.1522	4.9845	2.4981	2.4981	4.1522	4.9845
H12	3.4715	1.0973	3.4715	3.4715	2.1693	3.9406	3.9406	2.1693	3.9406	2.1693	4.3091		4.3091	4.3091	4.1522	4.9845	2.4981	2.4981	4.1522	4.9845	2.4981	2.4981	2.4981	2.4981	4.9845	4.1522
H13	3.4715	3.4715	1.0973	3.4715	3.9406	2.1693	2.1693	3.9406	3.9406	2.1693	4.3091	4.3091		4.3091	4.9845	4.1522	2.4981	2.4981	2.4981	2.4981	4.9845	4.1522	4.1522	4.9845	2.4981	2.4981
H14	3.4715	3.4715	3.4715	1.0973	3.9406	2.1693	3.9406	2.1693	2.1693	3.9406	4.3091	4.3091	4.3091		2.4981	2.4981	4.1522	4.9845	4.9845	4.1522	2.4981	2.4981	4.9845	4.1522	2.4981	2.4981
H15	2.1752	3.3403	3.9497	2.1752	2.7598	3.4711	3.4711	2.7598	1.0978	4.2965	2.4981	4.1522	4.9845	2.4981		1.7647	5.0158	5.0158	4.3175	3.7598	2.5529	3.7598	3.7598	2.5529	3.7598	4.3175
H16	2.1752	3.9497	3.3403	2.1752	3.4711	2.7598	2.7598	3.4711	1.0978	4.2965	2.4981	4.9845	4.1522	2.4981	1.7647		5.0158	5.0158	3.7598	2.5529	3.7598	4.3175	4.3175	3.7598	2.5529	3.7598
H17	3.9497	2.1752	2.1752	3.3403	3.4711	2.7598	3.4711	2.7598	4.2965	1.0978	4.9845	2.4981	2.4981	4.1522	5.0158	5.0158		1.7647	3.7598	4.3175	3.7598	2.5529	3.7598	4.3175	3.7598	2.5529
H18	3.3403	2.1752	2.1752	3.9497	2.7598	3.4711	2.7598	3.4711	4.2965	1.0978	4.1522	2.4981	2.4981	4.9845	5.0158	5.0158	1.7647		2.5529	3.7598	4.3175	3.7598	2.5529	3.7598	4.3175	3.7598
H19	2.1752	3.3403	2.1752	3.9497	2.7598	3.4711	1.0978	4.2965	3.4711	2.7598	2.4981	4.1522	2.4981	4.9845	4.3175	3.7598	3.7598	2.5529		1.7647	5.0158	5.0158	2.5529	3.7598	3.7598	4.3175
H20	2.1752	3.9497	2.1752	3.3403	3.4711	2.7598	1.0978	4.2965	2.7598	3.4711	2.4981	4.9845	2.4981	4.1522	3.7598	2.5529	4.3175	3.7598	1.7647		5.0158	5.0158	3.7598	4.3175	2.5529	3.7598
H21	3.3403	2.1752	3.9497	2.1752	2.7598	3.4711	4.2965	1.0978	2.7598	3.4711	4.1522	2.4981	4.9845	2.4981	2.5529	3.7598	3.7598	4.3175	5.0158	5.0158		1.7647	3.7598	2.5529	4.3175	3.7598
H22	3.9497	2.1752	3.3403	2.1752	3.4711	2.7598	4.2965	1.0978	3.4711	2.7598	4.9845	2.4981	4.1522	2.4981	3.7598	4.3175	2.5529	3.7598	5.0158	5.0158	1.7647		4.3175	3.7598	3.7598	2.5529
H23	2.1752	2.1752	3.3403	3.9497	1.0978	4.2965	2.7598	3.4711	3.4711	2.7598	2.4981	2.4981	4.1522	4.9845	3.7598	4.3175	3.7598	2.5529	2.5529	3.7598	3.7598	4.3175		1.7647	5.0158	5.0158
H24	2.1752	2.1752	3.9497	3.3403	1.0978	4.2965	3.4711	2.7598	2.7598	3.4711	2.4981	2.4981	4.9845	4.1522	2.5529	3.7598	4.3175	3.7598	3.7598	4.3175	2.5529	3.7598	1.7647		5.0158	5.0158
H25	3.3403	3.9497	2.1752	2.1752	4.2965	1.0978	2.7598	3.4711	2.7598	3.4711	4.1522	4.9845	2.4981	2.4981	3.7598	2.5529	3.7598	4.3175	3.7598	2.5529	4.3175	3.7598	5.0158	5.0158		1.7647
H26	3.9497	3.3403	2.1752	2.1752	4.2965	1.0978	3.4711	2.7598	3.4711	2.7598	4.9845	4.1522	2.4981	2.4981	4.3175	3.7598	2.5529	3.7598	4.3175	3.7598	3.7598	2.5529	5.0158	5.0158	1.7647

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.719	C1	C5	H23	110.026
C1	C5	H24	110.026	C1	C7	C3	109.719
C1	C7	H19	110.026	C1	C7	H20	110.026
C1	C9	C4	109.719	C1	C9	H15	110.026
C1	C9	H16	110.026	C2	C5	H23	110.026
C2	C5	H24	110.026	C2	C8	C4	109.719
C2	C8	H21	110.026	C2	C8	H22	110.026
C2	C10	C3	109.719	C2	C10	H17	110.026
C2	C10	H18	110.026	C3	C6	C4	109.719
C3	C6	H25	110.026	C3	C6	H26	110.026
C3	C7	H19	110.026	C3	C7	H20	110.026
C3	C10	H17	110.026	C3	C10	H18	110.026
C4	C6	H25	110.026	C4	C6	H26	110.026
C4	C8	H21	110.026	C4	C8	H22	110.026
C4	C9	H15	110.026	C4	C9	H16	110.026
C5	C1	C7	109.347	C5	C1	C9	109.347
C5	C1	H11	109.595	C5	C2	C8	109.347
C5	C2	C10	109.347	C5	C2	H12	109.595
C6	C3	C7	109.347	C6	C3	C10	109.347
C6	C3	H13	109.595	C6	C4	C8	109.347
C6	C4	C9	109.347	C6	C4	H14	109.595
C7	C1	C9	109.347	C7	C1	H11	109.595
C7	C3	C10	109.347	C7	C3	H13	109.595
C8	C2	C10	109.347	C8	C2	H12	109.595
C8	C4	C9	109.347	C8	C4	H14	109.595
C9	C1	H11	109.595	C9	C4	H14	109.595
C10	C2	H12	109.595	C10	C3	H13	109.595
H15	C9	H16	106.981	H17	C10	H18	106.981
H19	C7	H20	106.981	H21	C8	H22	106.981
H23	C5	H24	106.981	H25	C6	H26	106.981

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.004
2	C	-0.004
3	C	-0.004
4	C	-0.004
5	C	-0.134
6	C	-0.134
7	C	-0.134
8	C	-0.134
9	C	-0.134
10	C	-0.134
11	H	0.053
12	H	0.053
13	H	0.053
14	H	0.053
15	H	0.051
16	H	0.051
17	H	0.051
18	H	0.051
19	H	0.051
20	H	0.051
21	H	0.051
22	H	0.051
23	H	0.051
24	H	0.051
25	H	0.051
26	H	0.051

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	-63.971	0.000	0.000
y	0.000	-63.971	0.000
z	0.000	0.000	-63.971

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	15.924	0.000	0.000
y	0.000	15.924	0.000
z	0.000	0.000	15.924

<r²> (average value of r²) Å²

<r²>	318.524
(<r²>)^1/2	17.847

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B97D3/cc-pVTZ

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)