CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-390.762778
Energy at 298.15K	-390.783918
Nuclear repulsion energy	595.151414

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 B3LYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3045	2955	0.00
2	A₁	3011	2922	0.00
3	A₁	1514	1470	0.00
4	A₁	1058	1027	0.00
5	A₁	757	734	0.00
6	A₂	1116	1083	0.00
7	E	3014	2925	0.00
7	E	3014	2925	0.00
8	E	1476	1432	0.00
8	E	1476	1432	0.00
9	E	1397	1356	0.00
9	E	1397	1356	0.00
10	E	1222	1186	0.00
10	E	1222	1186	0.00
11	E	918	891	0.00
11	E	918	891	0.00
12	E	418	406	0.00
12	E	418	406	0.00
13	T₁	3053	2962	0.00
13	T₁	3053	2962	0.00
13	T₁	3053	2962	0.00
14	T₁	1338	1298	0.00
14	T₁	1338	1298	0.00
14	T₁	1338	1298	0.00
15	T₁	1309	1270	0.00
15	T₁	1309	1270	0.00
15	T₁	1309	1270	0.00
16	T₁	1113	1080	0.00
16	T₁	1113	1080	0.00
16	T₁	1113	1080	0.00
17	T₁	1052	1021	0.00
17	T₁	1052	1021	0.00
17	T₁	1052	1021	0.00
18	T₁	898	871	0.00
18	T₁	898	871	0.00
18	T₁	898	871	0.00
19	T₁	344	333	0.00
19	T₁	344	333	0.00
19	T₁	344	333	0.00
20	T₂	3058	2967	99.12
20	T₂	3058	2967	99.12
20	T₂	3058	2967	99.12
21	T₂	3034	2945	158.69
21	T₂	3034	2945	158.69
21	T₂	3034	2945	158.69
22	T₂	3013	2924	25.35
22	T₂	3013	2924	25.35
22	T₂	3013	2924	25.35
23	T₂	1490	1446	9.84
23	T₂	1490	1446	9.84
23	T₂	1490	1446	9.84
24	T₂	1376	1336	0.30
24	T₂	1376	1336	0.30
24	T₂	1376	1336	0.30
25	T₂	1333	1294	0.10
25	T₂	1333	1294	0.10
25	T₂	1333	1294	0.10
26	T₂	1115	1082	3.19
26	T₂	1115	1082	3.19
26	T₂	1115	1082	3.19
27	T₂	978	949	1.13
27	T₂	978	949	1.13
27	T₂	978	949	1.13
28	T₂	815	791	0.63
28	T₂	815	791	0.63
28	T₂	815	791	0.63
29	T₂	658	638	0.01
29	T₂	658	638	0.01
29	T₂	658	638	0.01
30	T₂	461	448	0.08
30	T₂	461	448	0.08
30	T₂	461	448	0.08

Unscaled Zero Point Vibrational Energy (zpe) 53351.9 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 51772.6 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 B3LYP/aug-cc-pVDZ

A	B	C
0.05592	0.05592	0.05592

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.892	0.892	0.892
C2	-0.892	-0.892	0.892
C3	-0.892	0.892	-0.892
C4	0.892	-0.892	-0.892
C5	0.000	0.000	1.780
C6	0.000	0.000	-1.780
C7	0.000	1.780	0.000
C8	0.000	-1.780	0.000
C9	1.780	0.000	0.000
C10	-1.780	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	2.436	-0.626	0.626
H16	2.436	0.626	-0.626
H17	-2.436	-0.626	-0.626
H18	-2.436	0.626	0.626
H19	-0.626	2.436	0.626
H20	0.626	2.436	-0.626
H21	0.626	-2.436	0.626
H22	-0.626	-2.436	-0.626
H23	-0.626	0.626	2.436
H24	0.626	-0.626	2.436
H25	0.626	0.626	-2.436
H26	-0.626	-0.626	-2.436

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		2.5220	2.5220	2.5220	1.5427	2.9546	1.5427	2.9546	1.5427	2.9546	1.1005	3.4791	3.4791	3.4791	2.1814	2.1814	3.9596	3.3489	2.1814	2.1814	3.3489	3.9596	2.1814	2.1814	3.3489	3.9596
C2	2.5220		2.5220	2.5220	1.5427	2.9546	2.9546	1.5427	2.9546	1.5427	3.4791	1.1005	3.4791	3.4791	3.3489	3.9596	2.1814	2.1814	3.3489	3.9596	2.1814	2.1814	2.1814	2.1814	3.9596	3.3489
C3	2.5220	2.5220		2.5220	2.9546	1.5427	1.5427	2.9546	2.9546	1.5427	3.4791	3.4791	1.1005	3.4791	3.9596	3.3489	2.1814	2.1814	2.1814	2.1814	3.9596	3.3489	3.3489	3.9596	2.1814	2.1814
C4	2.5220	2.5220	2.5220		2.9546	1.5427	2.9546	1.5427	1.5427	2.9546	3.4791	3.4791	3.4791	1.1005	2.1814	2.1814	3.3489	3.9596	3.9596	3.3489	2.1814	2.1814	3.9596	3.3489	2.1814	2.1814
C5	1.5427	1.5427	2.9546	2.9546		3.5608	2.5179	2.5179	2.5179	2.5179	2.1744	2.1744	3.9500	3.9500	2.7675	3.4807	3.4807	2.7675	2.7675	3.4807	2.7675	3.4807	1.1014	1.1014	4.3083	4.3083
C6	2.9546	2.9546	1.5427	1.5427	3.5608		2.5179	2.5179	2.5179	2.5179	3.9500	3.9500	2.1744	2.1744	3.4807	2.7675	2.7675	3.4807	3.4807	2.7675	3.4807	2.7675	4.3083	4.3083	1.1014	1.1014
C7	1.5427	2.9546	1.5427	2.9546	2.5179	2.5179		3.5608	2.5179	2.5179	2.1744	3.9500	2.1744	3.9500	3.4807	2.7675	3.4807	2.7675	1.1014	1.1014	4.3083	4.3083	2.7675	3.4807	2.7675	3.4807
C8	2.9546	1.5427	2.9546	1.5427	2.5179	2.5179	3.5608		2.5179	2.5179	3.9500	2.1744	3.9500	2.1744	2.7675	3.4807	2.7675	3.4807	4.3083	4.3083	1.1014	1.1014	3.4807	2.7675	3.4807	2.7675
C9	1.5427	2.9546	2.9546	1.5427	2.5179	2.5179	2.5179	2.5179		3.5608	2.1744	3.9500	3.9500	2.1744	1.1014	1.1014	4.3083	4.3083	3.4807	2.7675	2.7675	3.4807	3.4807	2.7675	2.7675	3.4807
C10	2.9546	1.5427	1.5427	2.9546	2.5179	2.5179	2.5179	2.5179	3.5608		3.9500	2.1744	2.1744	3.9500	4.3083	4.3083	1.1014	1.1014	2.7675	3.4807	3.4807	2.7675	2.7675	3.4807	3.4807	2.7675
H11	1.1005	3.4791	3.4791	3.4791	2.1744	3.9500	2.1744	3.9500	2.1744	3.9500		4.3191	4.3191	4.3191	2.5046	2.5046	4.9975	4.1630	2.5046	2.5046	4.1630	4.9975	2.5046	2.5046	4.1630	4.9975
H12	3.4791	1.1005	3.4791	3.4791	2.1744	3.9500	3.9500	2.1744	3.9500	2.1744	4.3191		4.3191	4.3191	4.1630	4.9975	2.5046	2.5046	4.1630	4.9975	2.5046	2.5046	2.5046	2.5046	4.9975	4.1630
H13	3.4791	3.4791	1.1005	3.4791	3.9500	2.1744	2.1744	3.9500	3.9500	2.1744	4.3191	4.3191		4.3191	4.9975	4.1630	2.5046	2.5046	2.5046	2.5046	4.9975	4.1630	4.1630	4.9975	2.5046	2.5046
H14	3.4791	3.4791	3.4791	1.1005	3.9500	2.1744	3.9500	2.1744	2.1744	3.9500	4.3191	4.3191	4.3191		2.5046	2.5046	4.1630	4.9975	4.9975	4.1630	2.5046	2.5046	4.9975	4.1630	2.5046	2.5046
H15	2.1814	3.3489	3.9596	2.1814	2.7675	3.4807	3.4807	2.7675	1.1014	4.3083	2.5046	4.1630	4.9975	2.5046		1.7698	5.0303	5.0303	4.3300	3.7707	2.5602	3.7707	3.7707	2.5602	3.7707	4.3300
H16	2.1814	3.9596	3.3489	2.1814	3.4807	2.7675	2.7675	3.4807	1.1014	4.3083	2.5046	4.9975	4.1630	2.5046	1.7698		5.0303	5.0303	3.7707	2.5602	3.7707	4.3300	4.3300	3.7707	2.5602	3.7707
H17	3.9596	2.1814	2.1814	3.3489	3.4807	2.7675	3.4807	2.7675	4.3083	1.1014	4.9975	2.5046	2.5046	4.1630	5.0303	5.0303		1.7698	3.7707	4.3300	3.7707	2.5602	3.7707	4.3300	3.7707	2.5602
H18	3.3489	2.1814	2.1814	3.9596	2.7675	3.4807	2.7675	3.4807	4.3083	1.1014	4.1630	2.5046	2.5046	4.9975	5.0303	5.0303	1.7698		2.5602	3.7707	4.3300	3.7707	2.5602	3.7707	4.3300	3.7707
H19	2.1814	3.3489	2.1814	3.9596	2.7675	3.4807	1.1014	4.3083	3.4807	2.7675	2.5046	4.1630	2.5046	4.9975	4.3300	3.7707	3.7707	2.5602		1.7698	5.0303	5.0303	2.5602	3.7707	3.7707	4.3300
H20	2.1814	3.9596	2.1814	3.3489	3.4807	2.7675	1.1014	4.3083	2.7675	3.4807	2.5046	4.9975	2.5046	4.1630	3.7707	2.5602	4.3300	3.7707	1.7698		5.0303	5.0303	3.7707	4.3300	2.5602	3.7707
H21	3.3489	2.1814	3.9596	2.1814	2.7675	3.4807	4.3083	1.1014	2.7675	3.4807	4.1630	2.5046	4.9975	2.5046	2.5602	3.7707	3.7707	4.3300	5.0303	5.0303		1.7698	3.7707	2.5602	4.3300	3.7707
H22	3.9596	2.1814	3.3489	2.1814	3.4807	2.7675	4.3083	1.1014	3.4807	2.7675	4.9975	2.5046	4.1630	2.5046	3.7707	4.3300	2.5602	3.7707	5.0303	5.0303	1.7698		4.3300	3.7707	3.7707	2.5602
H23	2.1814	2.1814	3.3489	3.9596	1.1014	4.3083	2.7675	3.4807	3.4807	2.7675	2.5046	2.5046	4.1630	4.9975	3.7707	4.3300	3.7707	2.5602	2.5602	3.7707	3.7707	4.3300		1.7698	5.0303	5.0303
H24	2.1814	2.1814	3.9596	3.3489	1.1014	4.3083	3.4807	2.7675	2.7675	3.4807	2.5046	2.5046	4.9975	4.1630	2.5602	3.7707	4.3300	3.7707	3.7707	4.3300	2.5602	3.7707	1.7698		5.0303	5.0303
H25	3.3489	3.9596	2.1814	2.1814	4.3083	1.1014	2.7675	3.4807	2.7675	3.4807	4.1630	4.9975	2.5046	2.5046	3.7707	2.5602	3.7707	4.3300	3.7707	2.5602	4.3300	3.7707	5.0303	5.0303		1.7698
H26	3.9596	3.3489	2.1814	2.1814	4.3083	1.1014	3.4807	2.7675	3.4807	2.7675	4.9975	4.1630	2.5046	2.5046	4.3300	3.7707	2.5602	3.7707	4.3300	3.7707	3.7707	2.5602	5.0303	5.0303	1.7698

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.648	C1	C5	H23	110.058
C1	C5	H24	110.058	C1	C7	C3	109.648
C1	C7	H19	110.058	C1	C7	H20	110.058
C1	C9	C4	109.648	C1	C9	H15	110.058
C1	C9	H16	110.058	C2	C5	H23	110.058
C2	C5	H24	110.058	C2	C8	C4	109.648
C2	C8	H21	110.058	C2	C8	H22	110.058
C2	C10	C3	109.648	C2	C10	H17	110.058
C2	C10	H18	110.058	C3	C6	C4	109.648
C3	C6	H25	110.058	C3	C6	H26	110.058
C3	C7	H19	110.058	C3	C7	H20	110.058
C3	C10	H17	110.058	C3	C10	H18	110.058
C4	C6	H25	110.058	C4	C6	H26	110.058
C4	C8	H21	110.058	C4	C8	H22	110.058
C4	C9	H15	110.058	C4	C9	H16	110.058
C5	C1	C7	109.383	C5	C1	C9	109.383
C5	C1	H11	109.559	C5	C2	C8	109.383
C5	C2	C10	109.383	C5	C2	H12	109.559
C6	C3	C7	109.383	C6	C3	C10	109.383
C6	C3	H13	109.559	C6	C4	C8	109.383
C6	C4	C9	109.383	C6	C4	H14	109.559
C7	C1	C9	109.383	C7	C1	H11	109.559
C7	C3	C10	109.383	C7	C3	H13	109.559
C8	C2	C10	109.383	C8	C2	H12	109.559
C8	C4	C9	109.383	C8	C4	H14	109.559
C9	C1	H11	109.559	C9	C4	H14	109.559
C10	C2	H12	109.559	C10	C3	H13	109.559
H15	C9	H16	106.928	H17	C10	H18	106.928
H19	C7	H20	106.928	H21	C8	H22	106.928
H23	C5	H24	106.928	H25	C6	H26	106.928

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.594
2	C	0.594
3	C	0.594
4	C	0.594
5	C	1.281
6	C	1.281
7	C	1.281
8	C	1.281
9	C	1.281
10	C	1.281
11	H	-0.758
12	H	-0.758
13	H	-0.758
14	H	-0.758
15	H	-0.586
16	H	-0.586
17	H	-0.586
18	H	-0.586
19	H	-0.586
20	H	-0.586
21	H	-0.586
22	H	-0.586
23	H	-0.586
24	H	-0.586
25	H	-0.586
26	H	-0.586

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	-64.632	0.000	0.000
y	0.000	-64.632	0.000
z	0.000	0.000	-64.632

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	16.180	0.000	0.000
y	0.000	16.180	0.000
z	0.000	0.000	16.180

<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: B3LYP/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)