CCCBDB calculation results Page

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

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-388.052478
Energy at 298.15K	-388.074033
Nuclear repulsion energy	598.002737

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 HF/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	2896	0.00
2	A₁	3160	2857	0.00
3	A₁	1648	1490	0.00
4	A₁	1138	1029	0.00
5	A₁	798	722	0.00
6	A₂	1214	1097	0.00
7	E	3162	2859	0.00
7	E	3162	2859	0.00
8	E	1610	1456	0.00
8	E	1610	1456	0.00
9	E	1528	1382	0.00
9	E	1528	1382	0.00
10	E	1338	1210	0.00
10	E	1338	1210	0.00
11	E	971	878	0.00
11	E	971	878	0.00
12	E	430	389	0.00
12	E	430	389	0.00
13	T₁	3194	2888	0.00
13	T₁	3194	2888	0.00
13	T₁	3194	2888	0.00
14	T₁	1470	1329	0.00
14	T₁	1470	1329	0.00
14	T₁	1470	1329	0.00
15	T₁	1437	1299	0.00
15	T₁	1437	1299	0.00
15	T₁	1437	1299	0.00
16	T₁	1227	1109	0.00
16	T₁	1227	1109	0.00
16	T₁	1227	1109	0.00
17	T₁	1127	1019	0.00
17	T₁	1127	1019	0.00
17	T₁	1127	1019	0.00
18	T₁	970	877	0.00
18	T₁	970	877	0.00
18	T₁	970	877	0.00
19	T₁	337	305	0.00
19	T₁	337	305	0.00
19	T₁	337	305	0.00
20	T₂	3204	2897	149.10
20	T₂	3204	2897	149.10
20	T₂	3204	2897	149.10
21	T₂	3187	2882	182.15
21	T₂	3187	2882	182.15
21	T₂	3187	2882	182.15
22	T₂	3161	2858	23.30
22	T₂	3161	2858	23.30
22	T₂	3161	2858	23.30
23	T₂	1624	1469	8.15
23	T₂	1624	1469	8.15
23	T₂	1624	1469	8.15
24	T₂	1513	1368	0.09
24	T₂	1513	1368	0.09
24	T₂	1513	1368	0.09
25	T₂	1475	1333	0.28
25	T₂	1475	1333	0.28
25	T₂	1475	1333	0.28
26	T₂	1209	1093	3.86
26	T₂	1209	1093	3.86
26	T₂	1209	1093	3.86
27	T₂	1044	944	0.98
27	T₂	1044	944	0.98
27	T₂	1044	944	0.98
28	T₂	850	769	0.50
28	T₂	850	769	0.50
28	T₂	850	769	0.50
29	T₂	694	628	0.09
29	T₂	694	628	0.09
29	T₂	694	628	0.09
30	T₂	477	431	0.07
30	T₂	477	431	0.07
30	T₂	477	431	0.07

Unscaled Zero Point Vibrational Energy (zpe) 56917.0 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 51464.3 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 HF/6-31+G**

A	B	C
0.05640	0.05640	0.05640

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

Geometric Data calculated at HF/6-31+G**

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	1.517	1.517	1.517
H12	-1.517	-1.517	1.517
H13	-1.517	1.517	-1.517
H14	1.517	-1.517	-1.517
H15	2.422	-0.618	0.618
H16	2.422	0.618	-0.618
H17	-2.422	-0.618	-0.618
H18	-2.422	0.618	0.618
H19	-0.618	2.422	0.618
H20	0.618	2.422	-0.618
H21	0.618	-2.422	0.618
H22	-0.618	-2.422	-0.618
H23	-0.618	0.618	2.422
H24	0.618	-0.618	2.422
H25	0.618	0.618	-2.422
H26	-0.618	-0.618	-2.422

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		2.5144	2.5144	2.5144	1.5373	2.9446	1.5373	2.9446	1.5373	2.9446	1.0879	3.4601	3.4601	3.4601	2.1671	2.1671	3.9381	3.3335	2.1671	2.1671	3.3335	3.9381	2.1671	2.1671	3.3335	3.9381
C2	2.5144		2.5144	2.5144	1.5373	2.9446	2.9446	1.5373	2.9446	1.5373	3.4601	1.0879	3.4601	3.4601	3.3335	3.9381	2.1671	2.1671	3.3335	3.9381	2.1671	2.1671	2.1671	2.1671	3.9381	3.3335
C3	2.5144	2.5144		2.5144	2.9446	1.5373	1.5373	2.9446	2.9446	1.5373	3.4601	3.4601	1.0879	3.4601	3.9381	3.3335	2.1671	2.1671	2.1671	2.1671	3.9381	3.3335	3.3335	3.9381	2.1671	2.1671
C4	2.5144	2.5144	2.5144		2.9446	1.5373	2.9446	1.5373	1.5373	2.9446	3.4601	3.4601	3.4601	1.0879	2.1671	2.1671	3.3335	3.9381	3.9381	3.3335	2.1671	2.1671	3.9381	3.3335	2.1671	2.1671
C5	1.5373	1.5373	2.9446	2.9446		3.5476	2.5085	2.5085	2.5085	2.5085	2.1607	2.1607	3.9284	3.9284	2.7543	3.4600	3.4600	2.7543	2.7543	3.4600	2.7543	3.4600	1.0886	1.0886	4.2863	4.2863
C6	2.9446	2.9446	1.5373	1.5373	3.5476		2.5085	2.5085	2.5085	2.5085	3.9284	3.9284	2.1607	2.1607	3.4600	2.7543	2.7543	3.4600	3.4600	2.7543	3.4600	2.7543	4.2863	4.2863	1.0886	1.0886
C7	1.5373	2.9446	1.5373	2.9446	2.5085	2.5085		3.5476	2.5085	2.5085	2.1607	3.9284	2.1607	3.9284	3.4600	2.7543	3.4600	2.7543	1.0886	1.0886	4.2863	4.2863	2.7543	3.4600	2.7543	3.4600
C8	2.9446	1.5373	2.9446	1.5373	2.5085	2.5085	3.5476		2.5085	2.5085	3.9284	2.1607	3.9284	2.1607	2.7543	3.4600	2.7543	3.4600	4.2863	4.2863	1.0886	1.0886	3.4600	2.7543	3.4600	2.7543
C9	1.5373	2.9446	2.9446	1.5373	2.5085	2.5085	2.5085	2.5085		3.5476	2.1607	3.9284	3.9284	2.1607	1.0886	1.0886	4.2863	4.2863	3.4600	2.7543	2.7543	3.4600	3.4600	2.7543	2.7543	3.4600
C10	2.9446	1.5373	1.5373	2.9446	2.5085	2.5085	2.5085	2.5085	3.5476		3.9284	2.1607	2.1607	3.9284	4.2863	4.2863	1.0886	1.0886	2.7543	3.4600	3.4600	2.7543	2.7543	3.4600	3.4600	2.7543
H11	1.0879	3.4601	3.4601	3.4601	2.1607	3.9284	2.1607	3.9284	2.1607	3.9284		4.2909	4.2909	4.2909	2.4873	2.4873	4.9637	4.1396	2.4873	2.4873	4.1396	4.9637	2.4873	2.4873	4.1396	4.9637
H12	3.4601	1.0879	3.4601	3.4601	2.1607	3.9284	3.9284	2.1607	3.9284	2.1607	4.2909		4.2909	4.2909	4.1396	4.9637	2.4873	2.4873	4.1396	4.9637	2.4873	2.4873	2.4873	2.4873	4.9637	4.1396
H13	3.4601	3.4601	1.0879	3.4601	3.9284	2.1607	2.1607	3.9284	3.9284	2.1607	4.2909	4.2909		4.2909	4.9637	4.1396	2.4873	2.4873	2.4873	2.4873	4.9637	4.1396	4.1396	4.9637	2.4873	2.4873
H14	3.4601	3.4601	3.4601	1.0879	3.9284	2.1607	3.9284	2.1607	2.1607	3.9284	4.2909	4.2909	4.2909		2.4873	2.4873	4.1396	4.9637	4.9637	4.1396	2.4873	2.4873	4.9637	4.1396	2.4873	2.4873
H15	2.1671	3.3335	3.9381	2.1671	2.7543	3.4600	3.4600	2.7543	1.0886	4.2863	2.4873	4.1396	4.9637	2.4873		1.7483	5.0002	5.0002	4.3001	3.7456	2.5517	3.7456	3.7456	2.5517	3.7456	4.3001
H16	2.1671	3.9381	3.3335	2.1671	3.4600	2.7543	2.7543	3.4600	1.0886	4.2863	2.4873	4.9637	4.1396	2.4873	1.7483		5.0002	5.0002	3.7456	2.5517	3.7456	4.3001	4.3001	3.7456	2.5517	3.7456
H17	3.9381	2.1671	2.1671	3.3335	3.4600	2.7543	3.4600	2.7543	4.2863	1.0886	4.9637	2.4873	2.4873	4.1396	5.0002	5.0002		1.7483	3.7456	4.3001	3.7456	2.5517	3.7456	4.3001	3.7456	2.5517
H18	3.3335	2.1671	2.1671	3.9381	2.7543	3.4600	2.7543	3.4600	4.2863	1.0886	4.1396	2.4873	2.4873	4.9637	5.0002	5.0002	1.7483		2.5517	3.7456	4.3001	3.7456	2.5517	3.7456	4.3001	3.7456
H19	2.1671	3.3335	2.1671	3.9381	2.7543	3.4600	1.0886	4.2863	3.4600	2.7543	2.4873	4.1396	2.4873	4.9637	4.3001	3.7456	3.7456	2.5517		1.7483	5.0002	5.0002	2.5517	3.7456	3.7456	4.3001
H20	2.1671	3.9381	2.1671	3.3335	3.4600	2.7543	1.0886	4.2863	2.7543	3.4600	2.4873	4.9637	2.4873	4.1396	3.7456	2.5517	4.3001	3.7456	1.7483		5.0002	5.0002	3.7456	4.3001	2.5517	3.7456
H21	3.3335	2.1671	3.9381	2.1671	2.7543	3.4600	4.2863	1.0886	2.7543	3.4600	4.1396	2.4873	4.9637	2.4873	2.5517	3.7456	3.7456	4.3001	5.0002	5.0002		1.7483	3.7456	2.5517	4.3001	3.7456
H22	3.9381	2.1671	3.3335	2.1671	3.4600	2.7543	4.2863	1.0886	3.4600	2.7543	4.9637	2.4873	4.1396	2.4873	3.7456	4.3001	2.5517	3.7456	5.0002	5.0002	1.7483		4.3001	3.7456	3.7456	2.5517
H23	2.1671	2.1671	3.3335	3.9381	1.0886	4.2863	2.7543	3.4600	3.4600	2.7543	2.4873	2.4873	4.1396	4.9637	3.7456	4.3001	3.7456	2.5517	2.5517	3.7456	3.7456	4.3001		1.7483	5.0002	5.0002
H24	2.1671	2.1671	3.9381	3.3335	1.0886	4.2863	3.4600	2.7543	2.7543	3.4600	2.4873	2.4873	4.9637	4.1396	2.5517	3.7456	4.3001	3.7456	3.7456	4.3001	2.5517	3.7456	1.7483		5.0002	5.0002
H25	3.3335	3.9381	2.1671	2.1671	4.2863	1.0886	2.7543	3.4600	2.7543	3.4600	4.1396	4.9637	2.4873	2.4873	3.7456	2.5517	3.7456	4.3001	3.7456	2.5517	4.3001	3.7456	5.0002	5.0002		1.7483
H26	3.9381	3.3335	2.1671	2.1671	4.2863	1.0886	3.4600	2.7543	3.4600	2.7543	4.9637	4.1396	2.4873	2.4873	4.3001	3.7456	2.5517	3.7456	4.3001	3.7456	3.7456	2.5517	5.0002	5.0002	1.7483

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.723	C1	C5	H23	110.058
C1	C5	H24	110.058	C1	C7	C3	109.723
C1	C7	H19	110.058	C1	C7	H20	110.058
C1	C9	C4	109.723	C1	C9	H15	110.058
C1	C9	H16	110.058	C2	C5	H23	110.058
C2	C5	H24	110.058	C2	C8	C4	109.723
C2	C8	H21	110.058	C2	C8	H22	110.058
C2	C10	C3	109.723	C2	C10	H17	110.058
C2	C10	H18	110.058	C3	C6	C4	109.723
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	109.345	C5	C1	C9	109.345
C5	C1	H11	109.597	C5	C2	C8	109.345
C5	C2	C10	109.345	C5	C2	H12	109.597
C6	C3	C7	109.345	C6	C3	C10	109.345
C6	C3	H13	109.597	C6	C4	C8	109.345
C6	C4	C9	109.345	C6	C4	H14	109.597
C7	C1	C9	109.345	C7	C1	H11	109.597
C7	C3	C10	109.345	C7	C3	H13	109.597
C8	C2	C10	109.345	C8	C2	H12	109.597
C8	C4	C9	109.345	C8	C4	H14	109.597
C9	C1	H11	109.597	C9	C4	H14	109.597
C10	C2	H12	109.597	C10	C3	H13	109.597
H15	C9	H16	106.844	H17	C10	H18	106.844
H19	C7	H20	106.844	H21	C8	H22	106.844
H23	C5	H24	106.844	H25	C6	H26	106.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.097
2	C	0.097
3	C	0.097
4	C	0.097
5	C	-0.378
6	C	-0.378
7	C	-0.378
8	C	-0.378
9	C	-0.378
10	C	-0.378
11	H	0.115
12	H	0.115
13	H	0.115
14	H	0.115
15	H	0.118
16	H	0.118
17	H	0.118
18	H	0.118
19	H	0.118
20	H	0.118
21	H	0.118
22	H	0.118
23	H	0.118
24	H	0.118
25	H	0.118
26	H	0.118

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	-64.504	0.000	0.000
y	0.000	-64.504	0.000
z	0.000	0.000	-64.504

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	14.301	0.000	0.000
y	0.000	14.301	0.000
z	0.000	0.000	14.301

<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: HF/6-31+G**

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: HF/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)