CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-390.858315
Energy at 298.15K	-390.879293
HF Energy	-390.858315
Nuclear repulsion energy	596.931452

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3036	2937	0.00
2	A₁	3002	2905	0.00
3	A₁	1517	1468	0.00
4	A₁	1059	1024	0.00
5	A₁	752	728	0.00
6	A₂	1129	1093	0.00
7	E	3004	2906	0.00
7	E	3004	2906	0.00
8	E	1485	1436	0.00
8	E	1485	1436	0.00
9	E	1403	1357	0.00
9	E	1403	1357	0.00
10	E	1239	1198	0.00
10	E	1239	1198	0.00
11	E	907	877	0.00
11	E	907	877	0.00
12	E	411	397	0.00
12	E	411	397	0.00
13	T₁	3036	2937	0.00
13	T₁	3036	2937	0.00
13	T₁	3036	2937	0.00
14	T₁	1357	1313	0.00
14	T₁	1357	1313	0.00
14	T₁	1357	1313	0.00
15	T₁	1309	1267	0.00
15	T₁	1309	1267	0.00
15	T₁	1309	1267	0.00
16	T₁	1131	1094	0.00
16	T₁	1131	1094	0.00
16	T₁	1131	1094	0.00
17	T₁	1043	1009	0.00
17	T₁	1043	1009	0.00
17	T₁	1043	1009	0.00
18	T₁	897	868	0.00
18	T₁	897	868	0.00
18	T₁	897	868	0.00
19	T₁	321	310	0.00
19	T₁	321	310	0.00
19	T₁	321	310	0.00
20	T₂	3042	2943	104.49
20	T₂	3042	2943	104.49
20	T₂	3042	2943	104.49
21	T₂	3025	2927	139.39
21	T₂	3025	2927	139.39
21	T₂	3025	2927	139.39
22	T₂	3003	2906	27.13
22	T₂	3003	2906	27.13
22	T₂	3003	2906	27.13
23	T₂	1496	1448	9.89
23	T₂	1496	1448	9.89
23	T₂	1496	1448	9.89
24	T₂	1391	1346	0.30
24	T₂	1391	1346	0.30
24	T₂	1391	1346	0.30
25	T₂	1334	1291	0.09
25	T₂	1334	1291	0.09
25	T₂	1334	1291	0.09
26	T₂	1119	1082	3.24
26	T₂	1119	1082	3.24
26	T₂	1119	1082	3.24
27	T₂	973	941	1.03
27	T₂	973	941	1.03
27	T₂	973	941	1.03
28	T₂	801	775	0.59
28	T₂	801	775	0.59
28	T₂	801	775	0.59
29	T₂	651	630	0.01
29	T₂	651	630	0.01
29	T₂	651	630	0.01
30	T₂	442	428	0.08
30	T₂	442	428	0.08
30	T₂	442	428	0.08

Unscaled Zero Point Vibrational Energy (zpe) 53251.2 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 51520.5 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.05622	0.05622	0.05622

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

Geometric Data calculated at B3LYPultrafine/aug-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	1.521	1.521	1.521
H12	-1.521	-1.521	1.521
H13	-1.521	1.521	-1.521
H14	1.521	-1.521	-1.521
H15	2.427	-0.621	0.621
H16	2.427	0.621	-0.621
H17	-2.427	-0.621	-0.621
H18	-2.427	0.621	0.621
H19	-0.621	2.427	0.621
H20	0.621	2.427	-0.621
H21	0.621	-2.427	0.621
H22	-0.621	-2.427	-0.621
H23	-0.621	0.621	2.427
H24	0.621	-0.621	2.427
H25	0.621	0.621	-2.427
H26	-0.621	-0.621	-2.427

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	1.5393	2.9483	1.5393	2.9483	1.5393	2.9483	1.0926	3.4673	3.4673	3.4673	2.1725	2.1725	3.9463	3.3391	2.1725	2.1725	3.3391	3.9463	2.1725	2.1725	3.3391	3.9463
C2	2.5173		2.5173	2.5173	1.5393	2.9483	2.9483	1.5393	2.9483	1.5393	3.4673	1.0926	3.4673	3.4673	3.3391	3.9463	2.1725	2.1725	3.3391	3.9463	2.1725	2.1725	2.1725	2.1725	3.9463	3.3391
C3	2.5173	2.5173		2.5173	2.9483	1.5393	1.5393	2.9483	2.9483	1.5393	3.4673	3.4673	1.0926	3.4673	3.9463	3.3391	2.1725	2.1725	2.1725	2.1725	3.9463	3.3391	3.3391	3.9463	2.1725	2.1725
C4	2.5173	2.5173	2.5173		2.9483	1.5393	2.9483	1.5393	1.5393	2.9483	3.4673	3.4673	3.4673	1.0926	2.1725	2.1725	3.3391	3.9463	3.9463	3.3391	2.1725	2.1725	3.9463	3.3391	2.1725	2.1725
C5	1.5393	1.5393	2.9483	2.9483		3.5523	2.5119	2.5119	2.5119	2.5119	2.1659	2.1659	3.9365	3.9365	2.7590	3.4678	3.4678	2.7590	2.7590	3.4678	2.7590	3.4678	1.0936	1.0936	4.2944	4.2944
C6	2.9483	2.9483	1.5393	1.5393	3.5523		2.5119	2.5119	2.5119	2.5119	3.9365	3.9365	2.1659	2.1659	3.4678	2.7590	2.7590	3.4678	3.4678	2.7590	3.4678	2.7590	4.2944	4.2944	1.0936	1.0936
C7	1.5393	2.9483	1.5393	2.9483	2.5119	2.5119		3.5523	2.5119	2.5119	2.1659	3.9365	2.1659	3.9365	3.4678	2.7590	3.4678	2.7590	1.0936	1.0936	4.2944	4.2944	2.7590	3.4678	2.7590	3.4678
C8	2.9483	1.5393	2.9483	1.5393	2.5119	2.5119	3.5523		2.5119	2.5119	3.9365	2.1659	3.9365	2.1659	2.7590	3.4678	2.7590	3.4678	4.2944	4.2944	1.0936	1.0936	3.4678	2.7590	3.4678	2.7590
C9	1.5393	2.9483	2.9483	1.5393	2.5119	2.5119	2.5119	2.5119		3.5523	2.1659	3.9365	3.9365	2.1659	1.0936	1.0936	4.2944	4.2944	3.4678	2.7590	2.7590	3.4678	3.4678	2.7590	2.7590	3.4678
C10	2.9483	1.5393	1.5393	2.9483	2.5119	2.5119	2.5119	2.5119	3.5523		3.9365	2.1659	2.1659	3.9365	4.2944	4.2944	1.0936	1.0936	2.7590	3.4678	3.4678	2.7590	2.7590	3.4678	3.4678	2.7590
H11	1.0926	3.4673	3.4673	3.4673	2.1659	3.9365	2.1659	3.9365	2.1659	3.9365		4.3016	4.3016	4.3016	2.4939	2.4939	4.9765	4.1482	2.4939	2.4939	4.1482	4.9765	2.4939	2.4939	4.1482	4.9765
H12	3.4673	1.0926	3.4673	3.4673	2.1659	3.9365	3.9365	2.1659	3.9365	2.1659	4.3016		4.3016	4.3016	4.1482	4.9765	2.4939	2.4939	4.1482	4.9765	2.4939	2.4939	2.4939	2.4939	4.9765	4.1482
H13	3.4673	3.4673	1.0926	3.4673	3.9365	2.1659	2.1659	3.9365	3.9365	2.1659	4.3016	4.3016		4.3016	4.9765	4.1482	2.4939	2.4939	2.4939	2.4939	4.9765	4.1482	4.1482	4.9765	2.4939	2.4939
H14	3.4673	3.4673	3.4673	1.0926	3.9365	2.1659	3.9365	2.1659	2.1659	3.9365	4.3016	4.3016	4.3016		2.4939	2.4939	4.1482	4.9765	4.9765	4.1482	2.4939	2.4939	4.9765	4.1482	2.4939	2.4939
H15	2.1725	3.3391	3.9463	2.1725	2.7590	3.4678	3.4678	2.7590	1.0936	4.2944	2.4939	4.1482	4.9765	2.4939		1.7571	5.0113	5.0113	4.3114	3.7550	2.5543	3.7550	3.7550	2.5543	3.7550	4.3114
H16	2.1725	3.9463	3.3391	2.1725	3.4678	2.7590	2.7590	3.4678	1.0936	4.2944	2.4939	4.9765	4.1482	2.4939	1.7571		5.0113	5.0113	3.7550	2.5543	3.7550	4.3114	4.3114	3.7550	2.5543	3.7550
H17	3.9463	2.1725	2.1725	3.3391	3.4678	2.7590	3.4678	2.7590	4.2944	1.0936	4.9765	2.4939	2.4939	4.1482	5.0113	5.0113		1.7571	3.7550	4.3114	3.7550	2.5543	3.7550	4.3114	3.7550	2.5543
H18	3.3391	2.1725	2.1725	3.9463	2.7590	3.4678	2.7590	3.4678	4.2944	1.0936	4.1482	2.4939	2.4939	4.9765	5.0113	5.0113	1.7571		2.5543	3.7550	4.3114	3.7550	2.5543	3.7550	4.3114	3.7550
H19	2.1725	3.3391	2.1725	3.9463	2.7590	3.4678	1.0936	4.2944	3.4678	2.7590	2.4939	4.1482	2.4939	4.9765	4.3114	3.7550	3.7550	2.5543		1.7571	5.0113	5.0113	2.5543	3.7550	3.7550	4.3114
H20	2.1725	3.9463	2.1725	3.3391	3.4678	2.7590	1.0936	4.2944	2.7590	3.4678	2.4939	4.9765	2.4939	4.1482	3.7550	2.5543	4.3114	3.7550	1.7571		5.0113	5.0113	3.7550	4.3114	2.5543	3.7550
H21	3.3391	2.1725	3.9463	2.1725	2.7590	3.4678	4.2944	1.0936	2.7590	3.4678	4.1482	2.4939	4.9765	2.4939	2.5543	3.7550	3.7550	4.3114	5.0113	5.0113		1.7571	3.7550	2.5543	4.3114	3.7550
H22	3.9463	2.1725	3.3391	2.1725	3.4678	2.7590	4.2944	1.0936	3.4678	2.7590	4.9765	2.4939	4.1482	2.4939	3.7550	4.3114	2.5543	3.7550	5.0113	5.0113	1.7571		4.3114	3.7550	3.7550	2.5543
H23	2.1725	2.1725	3.3391	3.9463	1.0936	4.2944	2.7590	3.4678	3.4678	2.7590	2.4939	2.4939	4.1482	4.9765	3.7550	4.3114	3.7550	2.5543	2.5543	3.7550	3.7550	4.3114		1.7571	5.0113	5.0113
H24	2.1725	2.1725	3.9463	3.3391	1.0936	4.2944	3.4678	2.7590	2.7590	3.4678	2.4939	2.4939	4.9765	4.1482	2.5543	3.7550	4.3114	3.7550	3.7550	4.3114	2.5543	3.7550	1.7571		5.0113	5.0113
H25	3.3391	3.9463	2.1725	2.1725	4.2944	1.0936	2.7590	3.4678	2.7590	3.4678	4.1482	4.9765	2.4939	2.4939	3.7550	2.5543	3.7550	4.3114	3.7550	2.5543	4.3114	3.7550	5.0113	5.0113		1.7571
H26	3.9463	3.3391	2.1725	2.1725	4.2944	1.0936	3.4678	2.7590	3.4678	2.7590	4.9765	4.1482	2.4939	2.4939	4.3114	3.7550	2.5543	3.7550	4.3114	3.7550	3.7550	2.5543	5.0113	5.0113	1.7571

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.706	C1	C5	H23	110.048
C1	C5	H24	110.048	C1	C7	C3	109.706
C1	C7	H19	110.048	C1	C7	H20	110.048
C1	C9	C4	109.706	C1	C9	H15	110.048
C1	C9	H16	110.048	C2	C5	H23	110.048
C2	C5	H24	110.048	C2	C8	C4	109.706
C2	C8	H21	110.048	C2	C8	H22	110.048
C2	C10	C3	109.706	C2	C10	H17	110.048
C2	C10	H18	110.048	C3	C6	C4	109.706
C3	C6	H25	110.048	C3	C6	H26	110.048
C3	C7	H19	110.048	C3	C7	H20	110.048
C3	C10	H17	110.048	C3	C10	H18	110.048
C4	C6	H25	110.048	C4	C6	H26	110.048
C4	C8	H21	110.048	C4	C8	H22	110.048
C4	C9	H15	110.048	C4	C9	H16	110.048
C5	C1	C7	109.354	C5	C1	C9	109.354
C5	C1	H11	109.589	C5	C2	C8	109.354
C5	C2	C10	109.354	C5	C2	H12	109.589
C6	C3	C7	109.354	C6	C3	C10	109.354
C6	C3	H13	109.589	C6	C4	C8	109.354
C6	C4	C9	109.354	C6	C4	H14	109.589
C7	C1	C9	109.354	C7	C1	H11	109.589
C7	C3	C10	109.354	C7	C3	H13	109.589
C8	C2	C10	109.354	C8	C2	H12	109.589
C8	C4	C9	109.354	C8	C4	H14	109.589
C9	C1	H11	109.589	C9	C4	H14	109.589
C10	C2	H12	109.589	C10	C3	H13	109.589
H15	C9	H16	106.905	H17	C10	H18	106.905
H19	C7	H20	106.905	H21	C8	H22	106.905
H23	C5	H24	106.905	H25	C6	H26	106.905

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.603
2	C	0.603
3	C	0.603
4	C	0.603
5	C	-1.023
6	C	-1.023
7	C	-1.023
8	C	-1.023
9	C	-1.023
10	C	-1.023
11	H	0.424
12	H	0.424
13	H	0.424
14	H	0.424
15	H	0.169
16	H	0.169
17	H	0.169
18	H	0.169
19	H	0.169
20	H	0.169
21	H	0.169
22	H	0.169
23	H	0.169
24	H	0.169
25	H	0.169
26	H	0.169

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	-64.337	0.000	0.000
y	0.000	-64.337	0.000
z	0.000	0.000	-64.337

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	15.970	0.000	0.000
y	0.000	15.970	0.000
z	0.000	0.000	15.970

<r²> (average value of r²) Å²

<r²>	318.513
(<r²>)^1/2	17.847

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)