CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-388.090907
Energy at 298.15K	-388.111985
Nuclear repulsion energy	592.289728

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2995	2967	0.00
2	A₁	2956	2929	0.00
3	A₁	1523	1509	0.00
4	A₁	1035	1026	0.00
5	A₁	746	739	0.00
6	A₂	1151	1141	0.00
7	E	2962	2935	0.00
7	E	2962	2935	0.00
8	E	1489	1475	0.00
8	E	1489	1475	0.00
9	E	1391	1379	0.00
9	E	1391	1379	0.00
10	E	1242	1231	0.00
10	E	1242	1231	0.00
11	E	921	913	0.00
11	E	921	913	0.00
12	E	417	413	0.00
12	E	417	413	0.00
13	T₁	3007	2979	0.00
13	T₁	3007	2979	0.00
13	T₁	3007	2979	0.00
14	T₁	1353	1341	0.00
14	T₁	1353	1341	0.00
14	T₁	1353	1341	0.00
15	T₁	1307	1296	0.00
15	T₁	1307	1296	0.00
15	T₁	1307	1296	0.00
16	T₁	1132	1122	0.00
16	T₁	1132	1122	0.00
16	T₁	1132	1122	0.00
17	T₁	1057	1048	0.00
17	T₁	1057	1048	0.00
17	T₁	1057	1048	0.00
18	T₁	896	888	0.00
18	T₁	896	888	0.00
18	T₁	896	888	0.00
19	T₁	350	346	0.00
19	T₁	350	346	0.00
19	T₁	350	346	0.00
20	T₂	3011	2983	59.41
20	T₂	3011	2983	59.41
20	T₂	3011	2983	59.41
21	T₂	2984	2957	115.94
21	T₂	2984	2957	115.94
21	T₂	2984	2957	115.94
22	T₂	2960	2933	23.15
22	T₂	2960	2933	23.15
22	T₂	2960	2933	23.15
23	T₂	1501	1487	15.80
23	T₂	1501	1487	15.80
23	T₂	1501	1487	15.80
24	T₂	1377	1365	1.31
24	T₂	1377	1365	1.31
24	T₂	1377	1365	1.31
25	T₂	1306	1294	0.37
25	T₂	1306	1294	0.37
25	T₂	1306	1294	0.37
26	T₂	1115	1105	3.89
26	T₂	1115	1105	3.89
26	T₂	1115	1105	3.89
27	T₂	981	972	2.36
27	T₂	981	972	2.36
27	T₂	981	972	2.36
28	T₂	817	810	0.80
28	T₂	817	810	0.80
28	T₂	817	810	0.80
29	T₂	648	642	0.00
29	T₂	648	642	0.00
29	T₂	648	642	0.00
30	T₂	453	449	0.02
30	T₂	453	449	0.02
30	T₂	453	449	0.02

Unscaled Zero Point Vibrational Energy (zpe) 53004.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 52522.5 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/3-21G

A	B	C
0.05540	0.05540	0.05540

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.896	0.896	0.896
C2	-0.896	-0.896	0.896
C3	-0.896	0.896	-0.896
C4	0.896	-0.896	-0.896
C5	0.000	0.000	1.789
C6	0.000	0.000	-1.789
C7	0.000	1.789	0.000
C8	0.000	-1.789	0.000
C9	1.789	0.000	0.000
C10	-1.789	0.000	0.000
H11	1.536	1.536	1.536
H12	-1.536	-1.536	1.536
H13	-1.536	1.536	-1.536
H14	1.536	-1.536	-1.536
H15	2.441	-0.634	0.634
H16	2.441	0.634	-0.634
H17	-2.441	-0.634	-0.634
H18	-2.441	0.634	0.634
H19	-0.634	2.441	0.634
H20	0.634	2.441	-0.634
H21	0.634	-2.441	0.634
H22	-0.634	-2.441	-0.634
H23	-0.634	0.634	2.441
H24	0.634	-0.634	2.441
H25	0.634	0.634	-2.441
H26	-0.634	-0.634	-2.441

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		2.5356	2.5356	2.5356	1.5504	2.9696	1.5504	2.9696	1.5504	2.9696	1.1075	3.4987	3.4987	3.4987	2.1898	2.1898	3.9774	3.3579	2.1898	2.1898	3.3579	3.9774	2.1898	2.1898	3.3579	3.9774
C2	2.5356		2.5356	2.5356	1.5504	2.9696	2.9696	1.5504	2.9696	1.5504	3.4987	1.1075	3.4987	3.4987	3.3579	3.9774	2.1898	2.1898	3.3579	3.9774	2.1898	2.1898	2.1898	2.1898	3.9774	3.3579
C3	2.5356	2.5356		2.5356	2.9696	1.5504	1.5504	2.9696	2.9696	1.5504	3.4987	3.4987	1.1075	3.4987	3.9774	3.3579	2.1898	2.1898	2.1898	2.1898	3.9774	3.3579	3.3579	3.9774	2.1898	2.1898
C4	2.5356	2.5356	2.5356		2.9696	1.5504	2.9696	1.5504	1.5504	2.9696	3.4987	3.4987	3.4987	1.1075	2.1898	2.1898	3.3579	3.9774	3.9774	3.3579	2.1898	2.1898	3.9774	3.3579	2.1898	2.1898
C5	1.5504	1.5504	2.9696	2.9696		3.5779	2.5300	2.5300	2.5300	2.5300	2.1867	2.1867	3.9714	3.9714	2.7737	3.4968	3.4968	2.7737	2.7737	3.4968	2.7737	3.4968	1.1081	1.1081	4.3236	4.3236
C6	2.9696	2.9696	1.5504	1.5504	3.5779		2.5300	2.5300	2.5300	2.5300	3.9714	3.9714	2.1867	2.1867	3.4968	2.7737	2.7737	3.4968	3.4968	2.7737	3.4968	2.7737	4.3236	4.3236	1.1081	1.1081
C7	1.5504	2.9696	1.5504	2.9696	2.5300	2.5300		3.5779	2.5300	2.5300	2.1867	3.9714	2.1867	3.9714	3.4968	2.7737	3.4968	2.7737	1.1081	1.1081	4.3236	4.3236	2.7737	3.4968	2.7737	3.4968
C8	2.9696	1.5504	2.9696	1.5504	2.5300	2.5300	3.5779		2.5300	2.5300	3.9714	2.1867	3.9714	2.1867	2.7737	3.4968	2.7737	3.4968	4.3236	4.3236	1.1081	1.1081	3.4968	2.7737	3.4968	2.7737
C9	1.5504	2.9696	2.9696	1.5504	2.5300	2.5300	2.5300	2.5300		3.5779	2.1867	3.9714	3.9714	2.1867	1.1081	1.1081	4.3236	4.3236	3.4968	2.7737	2.7737	3.4968	3.4968	2.7737	2.7737	3.4968
C10	2.9696	1.5504	1.5504	2.9696	2.5300	2.5300	2.5300	2.5300	3.5779		3.9714	2.1867	2.1867	3.9714	4.3236	4.3236	1.1081	1.1081	2.7737	3.4968	3.4968	2.7737	2.7737	3.4968	3.4968	2.7737
H11	1.1075	3.4987	3.4987	3.4987	2.1867	3.9714	2.1867	3.9714	2.1867	3.9714		4.3440	4.3440	4.3440	2.5179	2.5179	5.0227	4.1763	2.5179	2.5179	4.1763	5.0227	2.5179	2.5179	4.1763	5.0227
H12	3.4987	1.1075	3.4987	3.4987	2.1867	3.9714	3.9714	2.1867	3.9714	2.1867	4.3440		4.3440	4.3440	4.1763	5.0227	2.5179	2.5179	4.1763	5.0227	2.5179	2.5179	2.5179	2.5179	5.0227	4.1763
H13	3.4987	3.4987	1.1075	3.4987	3.9714	2.1867	2.1867	3.9714	3.9714	2.1867	4.3440	4.3440		4.3440	5.0227	4.1763	2.5179	2.5179	2.5179	2.5179	5.0227	4.1763	4.1763	5.0227	2.5179	2.5179
H14	3.4987	3.4987	3.4987	1.1075	3.9714	2.1867	3.9714	2.1867	2.1867	3.9714	4.3440	4.3440	4.3440		2.5179	2.5179	4.1763	5.0227	5.0227	4.1763	2.5179	2.5179	5.0227	4.1763	2.5179	2.5179
H15	2.1898	3.3579	3.9774	2.1898	2.7737	3.4968	3.4968	2.7737	1.1081	4.3236	2.5179	4.1763	5.0227	2.5179		1.7922	5.0434	5.0434	4.3479	3.7847	2.5557	3.7847	3.7847	2.5557	3.7847	4.3479
H16	2.1898	3.9774	3.3579	2.1898	3.4968	2.7737	2.7737	3.4968	1.1081	4.3236	2.5179	5.0227	4.1763	2.5179	1.7922		5.0434	5.0434	3.7847	2.5557	3.7847	4.3479	4.3479	3.7847	2.5557	3.7847
H17	3.9774	2.1898	2.1898	3.3579	3.4968	2.7737	3.4968	2.7737	4.3236	1.1081	5.0227	2.5179	2.5179	4.1763	5.0434	5.0434		1.7922	3.7847	4.3479	3.7847	2.5557	3.7847	4.3479	3.7847	2.5557
H18	3.3579	2.1898	2.1898	3.9774	2.7737	3.4968	2.7737	3.4968	4.3236	1.1081	4.1763	2.5179	2.5179	5.0227	5.0434	5.0434	1.7922		2.5557	3.7847	4.3479	3.7847	2.5557	3.7847	4.3479	3.7847
H19	2.1898	3.3579	2.1898	3.9774	2.7737	3.4968	1.1081	4.3236	3.4968	2.7737	2.5179	4.1763	2.5179	5.0227	4.3479	3.7847	3.7847	2.5557		1.7922	5.0434	5.0434	2.5557	3.7847	3.7847	4.3479
H20	2.1898	3.9774	2.1898	3.3579	3.4968	2.7737	1.1081	4.3236	2.7737	3.4968	2.5179	5.0227	2.5179	4.1763	3.7847	2.5557	4.3479	3.7847	1.7922		5.0434	5.0434	3.7847	4.3479	2.5557	3.7847
H21	3.3579	2.1898	3.9774	2.1898	2.7737	3.4968	4.3236	1.1081	2.7737	3.4968	4.1763	2.5179	5.0227	2.5179	2.5557	3.7847	3.7847	4.3479	5.0434	5.0434		1.7922	3.7847	2.5557	4.3479	3.7847
H22	3.9774	2.1898	3.3579	2.1898	3.4968	2.7737	4.3236	1.1081	3.4968	2.7737	5.0227	2.5179	4.1763	2.5179	3.7847	4.3479	2.5557	3.7847	5.0434	5.0434	1.7922		4.3479	3.7847	3.7847	2.5557
H23	2.1898	2.1898	3.3579	3.9774	1.1081	4.3236	2.7737	3.4968	3.4968	2.7737	2.5179	2.5179	4.1763	5.0227	3.7847	4.3479	3.7847	2.5557	2.5557	3.7847	3.7847	4.3479		1.7922	5.0434	5.0434
H24	2.1898	2.1898	3.9774	3.3579	1.1081	4.3236	3.4968	2.7737	2.7737	3.4968	2.5179	2.5179	5.0227	4.1763	2.5557	3.7847	4.3479	3.7847	3.7847	4.3479	2.5557	3.7847	1.7922		5.0434	5.0434
H25	3.3579	3.9774	2.1898	2.1898	4.3236	1.1081	2.7737	3.4968	2.7737	3.4968	4.1763	5.0227	2.5179	2.5179	3.7847	2.5557	3.7847	4.3479	3.7847	2.5557	4.3479	3.7847	5.0434	5.0434		1.7922
H26	3.9774	3.3579	2.1898	2.1898	4.3236	1.1081	3.4968	2.7737	3.4968	2.7737	5.0227	4.1763	2.5179	2.5179	4.3479	3.7847	2.5557	3.7847	4.3479	3.7847	3.7847	2.5557	5.0434	5.0434	1.7922

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.711	C1	C5	H23	109.792
C1	C5	H24	109.792	C1	C7	C3	109.711
C1	C7	H19	109.792	C1	C7	H20	109.792
C1	C9	C4	109.711	C1	C9	H15	109.792
C1	C9	H16	109.792	C2	C5	H23	109.792
C2	C5	H24	109.792	C2	C8	C4	109.711
C2	C8	H21	109.792	C2	C8	H22	109.792
C2	C10	C3	109.711	C2	C10	H17	109.792
C2	C10	H18	109.792	C3	C6	C4	109.711
C3	C6	H25	109.792	C3	C6	H26	109.792
C3	C7	H19	109.792	C3	C7	H20	109.792
C3	C10	H17	109.792	C3	C10	H18	109.792
C4	C6	H25	109.792	C4	C6	H26	109.792
C4	C8	H21	109.792	C4	C8	H22	109.792
C4	C9	H15	109.792	C4	C9	H16	109.792
C5	C1	C7	109.351	C5	C1	C9	109.351
C5	C1	H11	109.591	C5	C2	C8	109.351
C5	C2	C10	109.351	C5	C2	H12	109.591
C6	C3	C7	109.351	C6	C3	C10	109.351
C6	C3	H13	109.591	C6	C4	C8	109.351
C6	C4	C9	109.351	C6	C4	H14	109.591
C7	C1	C9	109.351	C7	C1	H11	109.591
C7	C3	C10	109.351	C7	C3	H13	109.591
C8	C2	C10	109.351	C8	C2	H12	109.591
C8	C4	C9	109.351	C8	C4	H14	109.591
C9	C1	H11	109.591	C9	C4	H14	109.591
C10	C2	H12	109.591	C10	C3	H13	109.591
H15	C9	H16	107.936	H17	C10	H18	107.936
H19	C7	H20	107.936	H21	C8	H22	107.936
H23	C5	H24	107.936	H25	C6	H26	107.936

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.247
2	C	-0.247
3	C	-0.247
4	C	-0.247
5	C	-0.350
6	C	-0.350
7	C	-0.350
8	C	-0.350
9	C	-0.350
10	C	-0.350
11	H	0.196
12	H	0.196
13	H	0.196
14	H	0.196
15	H	0.192
16	H	0.192
17	H	0.192
18	H	0.192
19	H	0.192
20	H	0.192
21	H	0.192
22	H	0.192
23	H	0.192
24	H	0.192
25	H	0.192
26	H	0.192

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	-63.144	0.000	0.000
y	0.000	-63.144	0.000
z	0.000	0.000	-63.144

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	13.665	0.000	0.000
y	0.000	13.665	0.000
z	0.000	0.000	13.665

<r²> (average value of r²) Å²

<r²>	321.945
(<r²>)^1/2	17.943

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: PBEPBE/3-21G

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)