CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-387.864903
Energy at 298.15K	-387.886558
Nuclear repulsion energy	597.030376

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	2902	0.00
2	A₁	3168	2860	0.00
3	A₁	1677	1514	0.00
4	A₁	1153	1041	0.00
5	A₁	802	724	0.00
6	A₂	1243	1122	0.00
7	E	3170	2862	0.00
7	E	3170	2862	0.00
8	E	1642	1482	0.00
8	E	1642	1482	0.00
9	E	1536	1387	0.00
9	E	1536	1387	0.00
10	E	1363	1231	0.00
10	E	1363	1231	0.00
11	E	976	881	0.00
11	E	976	881	0.00
12	E	439	396	0.00
12	E	439	396	0.00
13	T₁	3205	2894	0.00
13	T₁	3205	2894	0.00
13	T₁	3205	2894	0.00
14	T₁	1512	1365	0.00
14	T₁	1512	1365	0.00
14	T₁	1512	1365	0.00
15	T₁	1438	1299	0.00
15	T₁	1438	1299	0.00
15	T₁	1438	1299	0.00
16	T₁	1256	1134	0.00
16	T₁	1256	1134	0.00
16	T₁	1256	1134	0.00
17	T₁	1142	1031	0.00
17	T₁	1142	1031	0.00
17	T₁	1142	1031	0.00
18	T₁	989	893	0.00
18	T₁	989	893	0.00
18	T₁	989	893	0.00
19	T₁	340	307	0.00
19	T₁	340	307	0.00
19	T₁	340	307	0.00
20	T₂	3217	2905	122.07
20	T₂	3217	2905	122.07
20	T₂	3217	2905	122.08
21	T₂	3197	2887	167.40
21	T₂	3197	2887	167.40
21	T₂	3197	2887	167.40
22	T₂	3169	2861	24.29
22	T₂	3169	2861	24.29
22	T₂	3169	2861	24.29
23	T₂	1655	1494	10.97
23	T₂	1655	1494	10.97
23	T₂	1655	1494	10.97
24	T₂	1538	1388	0.41
24	T₂	1538	1388	0.41
24	T₂	1538	1388	0.41
25	T₂	1472	1329	0.46
25	T₂	1472	1329	0.46
25	T₂	1472	1329	0.46
26	T₂	1231	1112	4.85
26	T₂	1231	1112	4.85
26	T₂	1231	1112	4.85
27	T₂	1061	958	1.33
27	T₂	1061	958	1.33
27	T₂	1061	958	1.33
28	T₂	852	769	0.85
28	T₂	852	769	0.85
28	T₂	852	769	0.85
29	T₂	707	638	0.02
29	T₂	707	638	0.02
29	T₂	707	638	0.02
30	T₂	481	434	0.04
30	T₂	481	434	0.04
30	T₂	481	434	0.04

Unscaled Zero Point Vibrational Energy (zpe) 57445.7 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 51867.8 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/6-31G

A	B	C
0.05618	0.05618	0.05618

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

Geometric Data calculated at HF/6-31G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.891	0.891	0.891
C2	-0.891	-0.891	0.891
C3	-0.891	0.891	-0.891
C4	0.891	-0.891	-0.891
C5	0.000	0.000	1.778
C6	0.000	0.000	-1.778
C7	0.000	1.778	0.000
C8	0.000	-1.778	0.000
C9	1.778	0.000	0.000
C10	-1.778	0.000	0.000
H11	1.518	1.518	1.518
H12	-1.518	-1.518	1.518
H13	-1.518	1.518	-1.518
H14	1.518	-1.518	-1.518
H15	2.425	-0.618	0.618
H16	2.425	0.618	-0.618
H17	-2.425	-0.618	-0.618
H18	-2.425	0.618	0.618
H19	-0.618	2.425	0.618
H20	0.618	2.425	-0.618
H21	0.618	-2.425	0.618
H22	-0.618	-2.425	-0.618
H23	-0.618	0.618	2.425
H24	0.618	-0.618	2.425
H25	0.618	0.618	-2.425
H26	-0.618	-0.618	-2.425

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		2.5199	2.5199	2.5199	1.5409	2.9513	1.5409	2.9513	1.5409	2.9513	1.0861	3.4639	3.4639	3.4639	2.1687	2.1687	3.9428	3.3381	2.1687	2.1687	3.3381	3.9428	2.1687	2.1687	3.3381	3.9428
C2	2.5199		2.5199	2.5199	1.5409	2.9513	2.9513	1.5409	2.9513	1.5409	3.4639	1.0861	3.4639	3.4639	3.3381	3.9428	2.1687	2.1687	3.3381	3.9428	2.1687	2.1687	2.1687	2.1687	3.9428	3.3381
C3	2.5199	2.5199		2.5199	2.9513	1.5409	1.5409	2.9513	2.9513	1.5409	3.4639	3.4639	1.0861	3.4639	3.9428	3.3381	2.1687	2.1687	2.1687	2.1687	3.9428	3.3381	3.3381	3.9428	2.1687	2.1687
C4	2.5199	2.5199	2.5199		2.9513	1.5409	2.9513	1.5409	1.5409	2.9513	3.4639	3.4639	3.4639	1.0861	2.1687	2.1687	3.3381	3.9428	3.9428	3.3381	2.1687	2.1687	3.9428	3.3381	2.1687	2.1687
C5	1.5409	1.5409	2.9513	2.9513		3.5558	2.5144	2.5144	2.5144	2.5144	2.1624	2.1624	3.9333	3.9333	2.7581	3.4641	3.4641	2.7581	2.7581	3.4641	2.7581	3.4641	1.0870	1.0870	4.2925	4.2925
C6	2.9513	2.9513	1.5409	1.5409	3.5558		2.5144	2.5144	2.5144	2.5144	3.9333	3.9333	2.1624	2.1624	3.4641	2.7581	2.7581	3.4641	3.4641	2.7581	3.4641	2.7581	4.2925	4.2925	1.0870	1.0870
C7	1.5409	2.9513	1.5409	2.9513	2.5144	2.5144		3.5558	2.5144	2.5144	2.1624	3.9333	2.1624	3.9333	3.4641	2.7581	3.4641	2.7581	1.0870	1.0870	4.2925	4.2925	2.7581	3.4641	2.7581	3.4641
C8	2.9513	1.5409	2.9513	1.5409	2.5144	2.5144	3.5558		2.5144	2.5144	3.9333	2.1624	3.9333	2.1624	2.7581	3.4641	2.7581	3.4641	4.2925	4.2925	1.0870	1.0870	3.4641	2.7581	3.4641	2.7581
C9	1.5409	2.9513	2.9513	1.5409	2.5144	2.5144	2.5144	2.5144		3.5558	2.1624	3.9333	3.9333	2.1624	1.0870	1.0870	4.2925	4.2925	3.4641	2.7581	2.7581	3.4641	3.4641	2.7581	2.7581	3.4641
C10	2.9513	1.5409	1.5409	2.9513	2.5144	2.5144	2.5144	2.5144	3.5558		3.9333	2.1624	2.1624	3.9333	4.2925	4.2925	1.0870	1.0870	2.7581	3.4641	3.4641	2.7581	2.7581	3.4641	3.4641	2.7581
H11	1.0861	3.4639	3.4639	3.4639	2.1624	3.9333	2.1624	3.9333	2.1624	3.9333		4.2934	4.2934	4.2934	2.4887	2.4887	4.9666	4.1432	2.4887	2.4887	4.1432	4.9666	2.4887	2.4887	4.1432	4.9666
H12	3.4639	1.0861	3.4639	3.4639	2.1624	3.9333	3.9333	2.1624	3.9333	2.1624	4.2934		4.2934	4.2934	4.1432	4.9666	2.4887	2.4887	4.1432	4.9666	2.4887	2.4887	2.4887	2.4887	4.9666	4.1432
H13	3.4639	3.4639	1.0861	3.4639	3.9333	2.1624	2.1624	3.9333	3.9333	2.1624	4.2934	4.2934		4.2934	4.9666	4.1432	2.4887	2.4887	2.4887	2.4887	4.9666	4.1432	4.1432	4.9666	2.4887	2.4887
H14	3.4639	3.4639	3.4639	1.0861	3.9333	2.1624	3.9333	2.1624	2.1624	3.9333	4.2934	4.2934	4.2934		2.4887	2.4887	4.1432	4.9666	4.9666	4.1432	2.4887	2.4887	4.9666	4.1432	2.4887	2.4887
H15	2.1687	3.3381	3.9428	2.1687	2.7581	3.4641	3.4641	2.7581	1.0870	4.2925	2.4887	4.1432	4.9666	2.4887		1.7471	5.0044	5.0044	4.3027	3.7481	2.5556	3.7481	3.7481	2.5556	3.7481	4.3027
H16	2.1687	3.9428	3.3381	2.1687	3.4641	2.7581	2.7581	3.4641	1.0870	4.2925	2.4887	4.9666	4.1432	2.4887	1.7471		5.0044	5.0044	3.7481	2.5556	3.7481	4.3027	4.3027	3.7481	2.5556	3.7481
H17	3.9428	2.1687	2.1687	3.3381	3.4641	2.7581	3.4641	2.7581	4.2925	1.0870	4.9666	2.4887	2.4887	4.1432	5.0044	5.0044		1.7471	3.7481	4.3027	3.7481	2.5556	3.7481	4.3027	3.7481	2.5556
H18	3.3381	2.1687	2.1687	3.9428	2.7581	3.4641	2.7581	3.4641	4.2925	1.0870	4.1432	2.4887	2.4887	4.9666	5.0044	5.0044	1.7471		2.5556	3.7481	4.3027	3.7481	2.5556	3.7481	4.3027	3.7481
H19	2.1687	3.3381	2.1687	3.9428	2.7581	3.4641	1.0870	4.2925	3.4641	2.7581	2.4887	4.1432	2.4887	4.9666	4.3027	3.7481	3.7481	2.5556		1.7471	5.0044	5.0044	2.5556	3.7481	3.7481	4.3027
H20	2.1687	3.9428	2.1687	3.3381	3.4641	2.7581	1.0870	4.2925	2.7581	3.4641	2.4887	4.9666	2.4887	4.1432	3.7481	2.5556	4.3027	3.7481	1.7471		5.0044	5.0044	3.7481	4.3027	2.5556	3.7481
H21	3.3381	2.1687	3.9428	2.1687	2.7581	3.4641	4.2925	1.0870	2.7581	3.4641	4.1432	2.4887	4.9666	2.4887	2.5556	3.7481	3.7481	4.3027	5.0044	5.0044		1.7471	3.7481	2.5556	4.3027	3.7481
H22	3.9428	2.1687	3.3381	2.1687	3.4641	2.7581	4.2925	1.0870	3.4641	2.7581	4.9666	2.4887	4.1432	2.4887	3.7481	4.3027	2.5556	3.7481	5.0044	5.0044	1.7471		4.3027	3.7481	3.7481	2.5556
H23	2.1687	2.1687	3.3381	3.9428	1.0870	4.2925	2.7581	3.4641	3.4641	2.7581	2.4887	2.4887	4.1432	4.9666	3.7481	4.3027	3.7481	2.5556	2.5556	3.7481	3.7481	4.3027		1.7471	5.0044	5.0044
H24	2.1687	2.1687	3.9428	3.3381	1.0870	4.2925	3.4641	2.7581	2.7581	3.4641	2.4887	2.4887	4.9666	4.1432	2.5556	3.7481	4.3027	3.7481	3.7481	4.3027	2.5556	3.7481	1.7471		5.0044	5.0044
H25	3.3381	3.9428	2.1687	2.1687	4.2925	1.0870	2.7581	3.4641	2.7581	3.4641	4.1432	4.9666	2.4887	2.4887	3.7481	2.5556	3.7481	4.3027	3.7481	2.5556	4.3027	3.7481	5.0044	5.0044		1.7471
H26	3.9428	3.3381	2.1687	2.1687	4.2925	1.0870	3.4641	2.7581	3.4641	2.7581	4.9666	4.1432	2.4887	2.4887	4.3027	3.7481	2.5556	3.7481	4.3027	3.7481	3.7481	2.5556	5.0044	5.0044	1.7471

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.708	C1	C5	H23	110.034
C1	C5	H24	110.034	C1	C7	C3	109.708
C1	C7	H19	110.034	C1	C7	H20	110.034
C1	C9	C4	109.708	C1	C9	H15	110.034
C1	C9	H16	110.034	C2	C5	H23	110.034
C2	C5	H24	110.034	C2	C8	C4	109.708
C2	C8	H21	110.034	C2	C8	H22	110.034
C2	C10	C3	109.708	C2	C10	H17	110.034
C2	C10	H18	110.034	C3	C6	C4	109.708
C3	C6	H25	110.034	C3	C6	H26	110.034
C3	C7	H19	110.034	C3	C7	H20	110.034
C3	C10	H17	110.034	C3	C10	H18	110.034
C4	C6	H25	110.034	C4	C6	H26	110.034
C4	C8	H21	110.034	C4	C8	H22	110.034
C4	C9	H15	110.034	C4	C9	H16	110.034
C5	C1	C7	109.353	C5	C1	C9	109.353
C5	C1	H11	109.590	C5	C2	C8	109.353
C5	C2	C10	109.353	C5	C2	H12	109.590
C6	C3	C7	109.353	C6	C3	C10	109.353
C6	C3	H13	109.590	C6	C4	C8	109.353
C6	C4	C9	109.353	C6	C4	H14	109.590
C7	C1	C9	109.353	C7	C1	H11	109.590
C7	C3	C10	109.353	C7	C3	H13	109.590
C8	C2	C10	109.353	C8	C2	H12	109.590
C8	C4	C9	109.353	C8	C4	H14	109.590
C9	C1	H11	109.590	C9	C4	H14	109.590
C10	C2	H12	109.590	C10	C3	H13	109.590
H15	C9	H16	106.960	H17	C10	H18	106.960
H19	C7	H20	106.960	H21	C8	H22	106.960
H23	C5	H24	106.960	H25	C6	H26	106.960

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.192
2	C	-0.192
3	C	-0.192
4	C	-0.192
5	C	-0.279
6	C	-0.279
7	C	-0.279
8	C	-0.279
9	C	-0.279
10	C	-0.279
11	H	0.159
12	H	0.159
13	H	0.159
14	H	0.159
15	H	0.151
16	H	0.151
17	H	0.151
18	H	0.151
19	H	0.151
20	H	0.151
21	H	0.151
22	H	0.151
23	H	0.151
24	H	0.151
25	H	0.151
26	H	0.151

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	-64.500	0.000	0.000
y	0.000	-64.500	0.000
z	0.000	0.000	-64.500

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	13.384	0.000	0.000
y	0.000	13.384	0.000
z	0.000	0.000	13.384

<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/6-31G

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)