CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-388.414695
Energy at 298.15K	-388.435991
Nuclear repulsion energy	597.493266

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2950	0.00
2	A₁	3041	2910	0.00
3	A₁	1556	1488	0.00
4	A₁	1062	1016	0.00
5	A₁	768	735	0.00
6	A₂	1185	1134	0.00
7	E	3047	2915	0.00
7	E	3047	2915	0.00
8	E	1523	1457	0.00
8	E	1523	1457	0.00
9	E	1437	1374	0.00
9	E	1437	1374	0.00
10	E	1279	1224	0.00
10	E	1279	1224	0.00
11	E	957	915	0.00
11	E	957	915	0.00
12	E	424	405	0.00
12	E	424	405	0.00
13	T₁	3093	2959	0.00
13	T₁	3093	2959	0.00
13	T₁	3093	2959	0.00
14	T₁	1397	1337	0.00
14	T₁	1397	1337	0.00
14	T₁	1397	1337	0.00
15	T₁	1354	1296	0.00
15	T₁	1354	1296	0.00
15	T₁	1354	1296	0.00
16	T₁	1166	1115	0.00
16	T₁	1166	1115	0.00
16	T₁	1166	1115	0.00
17	T₁	1101	1053	0.00
17	T₁	1101	1053	0.00
17	T₁	1101	1053	0.00
18	T₁	915	875	0.00
18	T₁	915	875	0.00
18	T₁	915	875	0.00
19	T₁	356	340	0.00
19	T₁	356	340	0.00
19	T₁	356	340	0.00
20	T₂	3096	2962	55.32
20	T₂	3096	2962	55.32
20	T₂	3096	2962	55.32
21	T₂	3074	2941	105.30
21	T₂	3074	2941	105.30
21	T₂	3074	2941	105.30
22	T₂	3045	2913	35.15
22	T₂	3045	2913	35.15
22	T₂	3045	2913	35.15
23	T₂	1535	1468	18.04
23	T₂	1535	1468	18.04
23	T₂	1535	1468	18.04
24	T₂	1423	1361	3.07
24	T₂	1423	1361	3.07
24	T₂	1423	1361	3.07
25	T₂	1356	1297	0.30
25	T₂	1356	1297	0.30
25	T₂	1356	1297	0.30
26	T₂	1148	1099	3.59
26	T₂	1148	1099	3.59
26	T₂	1148	1099	3.59
27	T₂	1012	968	2.57
27	T₂	1012	968	2.57
27	T₂	1012	968	2.57
28	T₂	852	815	0.55
28	T₂	852	815	0.55
28	T₂	852	815	0.55
29	T₂	661	633	0.00
29	T₂	661	633	0.00
29	T₂	661	633	0.00
30	T₂	446	427	0.06
30	T₂	446	427	0.06
30	T₂	446	427	0.06

Unscaled Zero Point Vibrational Energy (zpe) 54557.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 52195.2 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 B1B95/3-21G

A	B	C
0.05637	0.05637	0.05637

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

Geometric Data calculated at B1B95/3-21G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.889	0.889	0.889
C2	-0.889	-0.889	0.889
C3	-0.889	0.889	-0.889
C4	0.889	-0.889	-0.889
C5	0.000	0.000	1.774
C6	0.000	0.000	-1.774
C7	0.000	1.774	0.000
C8	0.000	-1.774	0.000
C9	1.774	0.000	0.000
C10	-1.774	0.000	0.000
H11	1.522	1.522	1.522
H12	-1.522	-1.522	1.522
H13	-1.522	1.522	-1.522
H14	1.522	-1.522	-1.522
H15	2.419	-0.628	0.628
H16	2.419	0.628	-0.628
H17	-2.419	-0.628	-0.628
H18	-2.419	0.628	0.628
H19	-0.628	2.419	0.628
H20	0.628	2.419	-0.628
H21	0.628	-2.419	0.628
H22	-0.628	-2.419	-0.628
H23	-0.628	0.628	2.419
H24	0.628	-0.628	2.419
H25	0.628	0.628	-2.419
H26	-0.628	-0.628	-2.419

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		2.5138	2.5138	2.5138	1.5372	2.9442	1.5372	2.9442	1.5372	2.9442	1.0967	3.4676	3.4676	3.4676	2.1702	2.1702	3.9423	3.3278	2.1702	2.1702	3.3278	3.9423	2.1702	2.1702	3.3278	3.9423
C2	2.5138		2.5138	2.5138	1.5372	2.9442	2.9442	1.5372	2.9442	1.5372	3.4676	1.0967	3.4676	3.4676	3.3278	3.9423	2.1702	2.1702	3.3278	3.9423	2.1702	2.1702	2.1702	2.1702	3.9423	3.3278
C3	2.5138	2.5138		2.5138	2.9442	1.5372	1.5372	2.9442	2.9442	1.5372	3.4676	3.4676	1.0967	3.4676	3.9423	3.3278	2.1702	2.1702	2.1702	2.1702	3.9423	3.3278	3.3278	3.9423	2.1702	2.1702
C4	2.5138	2.5138	2.5138		2.9442	1.5372	2.9442	1.5372	1.5372	2.9442	3.4676	3.4676	3.4676	1.0967	2.1702	2.1702	3.3278	3.9423	3.9423	3.3278	2.1702	2.1702	3.9423	3.3278	2.1702	2.1702
C5	1.5372	1.5372	2.9442	2.9442		3.5474	2.5084	2.5084	2.5084	2.5084	2.1670	2.1670	3.9363	3.9363	2.7489	3.4661	3.4661	2.7489	2.7489	3.4661	2.7489	3.4661	1.0979	1.0979	4.2855	4.2855
C6	2.9442	2.9442	1.5372	1.5372	3.5474		2.5084	2.5084	2.5084	2.5084	3.9363	3.9363	2.1670	2.1670	3.4661	2.7489	2.7489	3.4661	3.4661	2.7489	3.4661	2.7489	4.2855	4.2855	1.0979	1.0979
C7	1.5372	2.9442	1.5372	2.9442	2.5084	2.5084		3.5474	2.5084	2.5084	2.1670	3.9363	2.1670	3.9363	3.4661	2.7489	3.4661	2.7489	1.0979	1.0979	4.2855	4.2855	2.7489	3.4661	2.7489	3.4661
C8	2.9442	1.5372	2.9442	1.5372	2.5084	2.5084	3.5474		2.5084	2.5084	3.9363	2.1670	3.9363	2.1670	2.7489	3.4661	2.7489	3.4661	4.2855	4.2855	1.0979	1.0979	3.4661	2.7489	3.4661	2.7489
C9	1.5372	2.9442	2.9442	1.5372	2.5084	2.5084	2.5084	2.5084		3.5474	2.1670	3.9363	3.9363	2.1670	1.0979	1.0979	4.2855	4.2855	3.4661	2.7489	2.7489	3.4661	3.4661	2.7489	2.7489	3.4661
C10	2.9442	1.5372	1.5372	2.9442	2.5084	2.5084	2.5084	2.5084	3.5474		3.9363	2.1670	2.1670	3.9363	4.2855	4.2855	1.0979	1.0979	2.7489	3.4661	3.4661	2.7489	2.7489	3.4661	3.4661	2.7489
H11	1.0967	3.4676	3.4676	3.4676	2.1670	3.9363	2.1670	3.9363	2.1670	3.9363		4.3047	4.3047	4.3047	2.4952	2.4952	4.9775	4.1383	2.4952	2.4952	4.1383	4.9775	2.4952	2.4952	4.1383	4.9775
H12	3.4676	1.0967	3.4676	3.4676	2.1670	3.9363	3.9363	2.1670	3.9363	2.1670	4.3047		4.3047	4.3047	4.1383	4.9775	2.4952	2.4952	4.1383	4.9775	2.4952	2.4952	2.4952	2.4952	4.9775	4.1383
H13	3.4676	3.4676	1.0967	3.4676	3.9363	2.1670	2.1670	3.9363	3.9363	2.1670	4.3047	4.3047		4.3047	4.9775	4.1383	2.4952	2.4952	2.4952	2.4952	4.9775	4.1383	4.1383	4.9775	2.4952	2.4952
H14	3.4676	3.4676	3.4676	1.0967	3.9363	2.1670	3.9363	2.1670	2.1670	3.9363	4.3047	4.3047	4.3047		2.4952	2.4952	4.1383	4.9775	4.9775	4.1383	2.4952	2.4952	4.9775	4.1383	2.4952	2.4952
H15	2.1702	3.3278	3.9423	2.1702	2.7489	3.4661	3.4661	2.7489	1.0979	4.2855	2.4952	4.1383	4.9775	2.4952		1.7771	4.9978	4.9978	4.3090	3.7507	2.5319	3.7507	3.7507	2.5319	3.7507	4.3090
H16	2.1702	3.9423	3.3278	2.1702	3.4661	2.7489	2.7489	3.4661	1.0979	4.2855	2.4952	4.9775	4.1383	2.4952	1.7771		4.9978	4.9978	3.7507	2.5319	3.7507	4.3090	4.3090	3.7507	2.5319	3.7507
H17	3.9423	2.1702	2.1702	3.3278	3.4661	2.7489	3.4661	2.7489	4.2855	1.0979	4.9775	2.4952	2.4952	4.1383	4.9978	4.9978		1.7771	3.7507	4.3090	3.7507	2.5319	3.7507	4.3090	3.7507	2.5319
H18	3.3278	2.1702	2.1702	3.9423	2.7489	3.4661	2.7489	3.4661	4.2855	1.0979	4.1383	2.4952	2.4952	4.9775	4.9978	4.9978	1.7771		2.5319	3.7507	4.3090	3.7507	2.5319	3.7507	4.3090	3.7507
H19	2.1702	3.3278	2.1702	3.9423	2.7489	3.4661	1.0979	4.2855	3.4661	2.7489	2.4952	4.1383	2.4952	4.9775	4.3090	3.7507	3.7507	2.5319		1.7771	4.9978	4.9978	2.5319	3.7507	3.7507	4.3090
H20	2.1702	3.9423	2.1702	3.3278	3.4661	2.7489	1.0979	4.2855	2.7489	3.4661	2.4952	4.9775	2.4952	4.1383	3.7507	2.5319	4.3090	3.7507	1.7771		4.9978	4.9978	3.7507	4.3090	2.5319	3.7507
H21	3.3278	2.1702	3.9423	2.1702	2.7489	3.4661	4.2855	1.0979	2.7489	3.4661	4.1383	2.4952	4.9775	2.4952	2.5319	3.7507	3.7507	4.3090	4.9978	4.9978		1.7771	3.7507	2.5319	4.3090	3.7507
H22	3.9423	2.1702	3.3278	2.1702	3.4661	2.7489	4.2855	1.0979	3.4661	2.7489	4.9775	2.4952	4.1383	2.4952	3.7507	4.3090	2.5319	3.7507	4.9978	4.9978	1.7771		4.3090	3.7507	3.7507	2.5319
H23	2.1702	2.1702	3.3278	3.9423	1.0979	4.2855	2.7489	3.4661	3.4661	2.7489	2.4952	2.4952	4.1383	4.9775	3.7507	4.3090	3.7507	2.5319	2.5319	3.7507	3.7507	4.3090		1.7771	4.9978	4.9978
H24	2.1702	2.1702	3.9423	3.3278	1.0979	4.2855	3.4661	2.7489	2.7489	3.4661	2.4952	2.4952	4.9775	4.1383	2.5319	3.7507	4.3090	3.7507	3.7507	4.3090	2.5319	3.7507	1.7771		4.9978	4.9978
H25	3.3278	3.9423	2.1702	2.1702	4.2855	1.0979	2.7489	3.4661	2.7489	3.4661	4.1383	4.9775	2.4952	2.4952	3.7507	2.5319	3.7507	4.3090	3.7507	2.5319	4.3090	3.7507	4.9978	4.9978		1.7771
H26	3.9423	3.3278	2.1702	2.1702	4.2855	1.0979	3.4661	2.7489	3.4661	2.7489	4.9775	4.1383	2.4952	2.4952	4.3090	3.7507	2.5319	3.7507	4.3090	3.7507	3.7507	2.5319	4.9978	4.9978	1.7771

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.702	C1	C5	H23	109.764
C1	C5	H24	109.764	C1	C7	C3	109.702
C1	C7	H19	109.764	C1	C7	H20	109.764
C1	C9	C4	109.702	C1	C9	H15	109.764
C1	C9	H16	109.764	C2	C5	H23	109.764
C2	C5	H24	109.764	C2	C8	C4	109.702
C2	C8	H21	109.764	C2	C8	H22	109.764
C2	C10	C3	109.702	C2	C10	H17	109.764
C2	C10	H18	109.764	C3	C6	C4	109.702
C3	C6	H25	109.764	C3	C6	H26	109.764
C3	C7	H19	109.764	C3	C7	H20	109.764
C3	C10	H17	109.764	C3	C10	H18	109.764
C4	C6	H25	109.764	C4	C6	H26	109.764
C4	C8	H21	109.764	C4	C8	H22	109.764
C4	C9	H15	109.764	C4	C9	H16	109.764
C5	C1	C7	109.356	C5	C1	C9	109.356
C5	C1	H11	109.587	C5	C2	C8	109.356
C5	C2	C10	109.356	C5	C2	H12	109.587
C6	C3	C7	109.356	C6	C3	C10	109.356
C6	C3	H13	109.587	C6	C4	C8	109.356
C6	C4	C9	109.356	C6	C4	H14	109.587
C7	C1	C9	109.356	C7	C1	H11	109.587
C7	C3	C10	109.356	C7	C3	H13	109.587
C8	C2	C10	109.356	C8	C2	H12	109.587
C8	C4	C9	109.356	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	108.059	H17	C10	H18	108.059
H19	C7	H20	108.059	H21	C8	H22	108.059
H23	C5	H24	108.059	H25	C6	H26	108.059

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.271
2	C	-0.271
3	C	-0.271
4	C	-0.271
5	C	-0.357
6	C	-0.357
7	C	-0.357
8	C	-0.357
9	C	-0.357
10	C	-0.357
11	H	0.208
12	H	0.208
13	H	0.208
14	H	0.208
15	H	0.200
16	H	0.200
17	H	0.200
18	H	0.200
19	H	0.200
20	H	0.200
21	H	0.200
22	H	0.200
23	H	0.200
24	H	0.200
25	H	0.200
26	H	0.200

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	-62.849	0.000	0.000
y	0.000	-62.849	0.000
z	0.000	0.000	-62.849

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	13.301	0.000	0.000
y	0.000	13.301	0.000
z	0.000	0.000	13.301

<r²> (average value of r²) Å²

<r²>	316.852
(<r²>)^1/2	17.800

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B1B95/3-21G

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)