CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-385.893381
Energy at 298.15K	-385.914935
Nuclear repulsion energy	596.986751

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	2915	0.00
2	A₁	3185	2875	0.00
3	A₁	1679	1515	0.00
4	A₁	1142	1031	0.00
5	A₁	784	708	0.00
6	A₂	1263	1140	0.00
7	E	3185	2875	0.00
7	E	3185	2875	0.00
8	E	1643	1483	0.00
8	E	1643	1483	0.00
9	E	1531	1382	0.00
9	E	1531	1382	0.00
10	E	1375	1241	0.00
10	E	1375	1241	0.00
11	E	961	867	0.00
11	E	961	867	0.00
12	E	437	395	0.00
12	E	437	395	0.00
13	T₁	3218	2905	0.00
13	T₁	3218	2905	0.00
13	T₁	3218	2905	0.00
14	T₁	1508	1361	0.00
14	T₁	1508	1361	0.00
14	T₁	1508	1361	0.00
15	T₁	1438	1298	0.00
15	T₁	1438	1298	0.00
15	T₁	1438	1298	0.00
16	T₁	1260	1137	0.00
16	T₁	1260	1137	0.00
16	T₁	1260	1137	0.00
17	T₁	1130	1020	0.00
17	T₁	1130	1020	0.00
17	T₁	1130	1020	0.00
18	T₁	979	883	0.00
18	T₁	979	883	0.00
18	T₁	979	883	0.00
19	T₁	335	302	0.00
19	T₁	335	302	0.00
19	T₁	335	302	0.00
20	T₂	3228	2914	95.66
20	T₂	3228	2914	95.66
20	T₂	3228	2914	95.66
21	T₂	3216	2903	108.44
21	T₂	3216	2903	108.44
21	T₂	3216	2903	108.44
22	T₂	3185	2875	29.70
22	T₂	3185	2875	29.70
22	T₂	3185	2875	29.70
23	T₂	1655	1494	12.25
23	T₂	1655	1494	12.25
23	T₂	1655	1494	12.25
24	T₂	1530	1381	1.99
24	T₂	1530	1381	1.99
24	T₂	1530	1381	1.99
25	T₂	1456	1315	0.24
25	T₂	1456	1315	0.24
25	T₂	1456	1315	0.24
26	T₂	1223	1104	5.62
26	T₂	1223	1104	5.62
26	T₂	1223	1104	5.62
27	T₂	1047	945	1.67
27	T₂	1047	945	1.67
27	T₂	1047	945	1.67
28	T₂	836	754	1.11
28	T₂	836	754	1.11
28	T₂	836	754	1.11
29	T₂	694	626	0.00
29	T₂	694	626	0.00
29	T₂	694	626	0.00
30	T₂	476	429	0.00
30	T₂	476	429	0.00
30	T₂	476	429	0.00

Unscaled Zero Point Vibrational Energy (zpe) 57392.4 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 51802.4 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/3-21G*

A	B	C
0.05617	0.05617	0.05617

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

Geometric Data calculated at HF/3-21G*

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	1.779
C6	0.000	0.000	-1.779
C7	0.000	1.779	0.000
C8	0.000	-1.779	0.000
C9	1.779	0.000	0.000
C10	-1.779	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	2.420	-0.620	0.620
H16	2.420	0.620	-0.620
H17	-2.420	-0.620	-0.620
H18	-2.420	0.620	0.620
H19	-0.620	2.420	0.620
H20	0.620	2.420	-0.620
H21	0.620	-2.420	0.620
H22	-0.620	-2.420	-0.620
H23	-0.620	0.620	2.420
H24	0.620	-0.620	2.420
H25	0.620	0.620	-2.420
H26	-0.620	-0.620	-2.420

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		2.5213	2.5213	2.5213	1.5416	2.9528	1.5416	2.9528	1.5416	2.9528	1.0852	3.4645	3.4645	3.4645	2.1668	2.1668	3.9415	3.3335	2.1668	2.1668	3.3335	3.9415	2.1668	2.1668	3.3335	3.9415
C2	2.5213		2.5213	2.5213	1.5416	2.9528	2.9528	1.5416	2.9528	1.5416	3.4645	1.0852	3.4645	3.4645	3.3335	3.9415	2.1668	2.1668	3.3335	3.9415	2.1668	2.1668	2.1668	2.1668	3.9415	3.3335
C3	2.5213	2.5213		2.5213	2.9528	1.5416	1.5416	2.9528	2.9528	1.5416	3.4645	3.4645	1.0852	3.4645	3.9415	3.3335	2.1668	2.1668	2.1668	2.1668	3.9415	3.3335	3.3335	3.9415	2.1668	2.1668
C4	2.5213	2.5213	2.5213		2.9528	1.5416	2.9528	1.5416	1.5416	2.9528	3.4645	3.4645	3.4645	1.0852	2.1668	2.1668	3.3335	3.9415	3.9415	3.3335	2.1668	2.1668	3.9415	3.3335	2.1668	2.1668
C5	1.5416	1.5416	2.9528	2.9528		3.5574	2.5155	2.5155	2.5155	2.5155	2.1625	2.1625	3.9340	3.9340	2.7537	3.4634	3.4634	2.7537	2.7537	3.4634	2.7537	3.4634	1.0865	1.0865	4.2893	4.2893
C6	2.9528	2.9528	1.5416	1.5416	3.5574		2.5155	2.5155	2.5155	2.5155	3.9340	3.9340	2.1625	2.1625	3.4634	2.7537	2.7537	3.4634	3.4634	2.7537	3.4634	2.7537	4.2893	4.2893	1.0865	1.0865
C7	1.5416	2.9528	1.5416	2.9528	2.5155	2.5155		3.5574	2.5155	2.5155	2.1625	3.9340	2.1625	3.9340	3.4634	2.7537	3.4634	2.7537	1.0865	1.0865	4.2893	4.2893	2.7537	3.4634	2.7537	3.4634
C8	2.9528	1.5416	2.9528	1.5416	2.5155	2.5155	3.5574		2.5155	2.5155	3.9340	2.1625	3.9340	2.1625	2.7537	3.4634	2.7537	3.4634	4.2893	4.2893	1.0865	1.0865	3.4634	2.7537	3.4634	2.7537
C9	1.5416	2.9528	2.9528	1.5416	2.5155	2.5155	2.5155	2.5155		3.5574	2.1625	3.9340	3.9340	2.1625	1.0865	1.0865	4.2893	4.2893	3.4634	2.7537	2.7537	3.4634	3.4634	2.7537	2.7537	3.4634
C10	2.9528	1.5416	1.5416	2.9528	2.5155	2.5155	2.5155	2.5155	3.5574		3.9340	2.1625	2.1625	3.9340	4.2893	4.2893	1.0865	1.0865	2.7537	3.4634	3.4634	2.7537	2.7537	3.4634	3.4634	2.7537
H11	1.0852	3.4645	3.4645	3.4645	2.1625	3.9340	2.1625	3.9340	2.1625	3.9340		4.2934	4.2934	4.2934	2.4882	2.4882	4.9649	4.1375	2.4882	2.4882	4.1375	4.9649	2.4882	2.4882	4.1375	4.9649
H12	3.4645	1.0852	3.4645	3.4645	2.1625	3.9340	3.9340	2.1625	3.9340	2.1625	4.2934		4.2934	4.2934	4.1375	4.9649	2.4882	2.4882	4.1375	4.9649	2.4882	2.4882	2.4882	2.4882	4.9649	4.1375
H13	3.4645	3.4645	1.0852	3.4645	3.9340	2.1625	2.1625	3.9340	3.9340	2.1625	4.2934	4.2934		4.2934	4.9649	4.1375	2.4882	2.4882	2.4882	2.4882	4.9649	4.1375	4.1375	4.9649	2.4882	2.4882
H14	3.4645	3.4645	3.4645	1.0852	3.9340	2.1625	3.9340	2.1625	2.1625	3.9340	4.2934	4.2934	4.2934		2.4882	2.4882	4.1375	4.9649	4.9649	4.1375	2.4882	2.4882	4.9649	4.1375	2.4882	2.4882
H15	2.1668	3.3335	3.9415	2.1668	2.7537	3.4634	3.4634	2.7537	1.0865	4.2893	2.4882	4.1375	4.9649	2.4882		1.7541	4.9963	4.9963	4.2994	3.7444	2.5453	3.7444	3.7444	2.5453	3.7444	4.2994
H16	2.1668	3.9415	3.3335	2.1668	3.4634	2.7537	2.7537	3.4634	1.0865	4.2893	2.4882	4.9649	4.1375	2.4882	1.7541		4.9963	4.9963	3.7444	2.5453	3.7444	4.2994	4.2994	3.7444	2.5453	3.7444
H17	3.9415	2.1668	2.1668	3.3335	3.4634	2.7537	3.4634	2.7537	4.2893	1.0865	4.9649	2.4882	2.4882	4.1375	4.9963	4.9963		1.7541	3.7444	4.2994	3.7444	2.5453	3.7444	4.2994	3.7444	2.5453
H18	3.3335	2.1668	2.1668	3.9415	2.7537	3.4634	2.7537	3.4634	4.2893	1.0865	4.1375	2.4882	2.4882	4.9649	4.9963	4.9963	1.7541		2.5453	3.7444	4.2994	3.7444	2.5453	3.7444	4.2994	3.7444
H19	2.1668	3.3335	2.1668	3.9415	2.7537	3.4634	1.0865	4.2893	3.4634	2.7537	2.4882	4.1375	2.4882	4.9649	4.2994	3.7444	3.7444	2.5453		1.7541	4.9963	4.9963	2.5453	3.7444	3.7444	4.2994
H20	2.1668	3.9415	2.1668	3.3335	3.4634	2.7537	1.0865	4.2893	2.7537	3.4634	2.4882	4.9649	2.4882	4.1375	3.7444	2.5453	4.2994	3.7444	1.7541		4.9963	4.9963	3.7444	4.2994	2.5453	3.7444
H21	3.3335	2.1668	3.9415	2.1668	2.7537	3.4634	4.2893	1.0865	2.7537	3.4634	4.1375	2.4882	4.9649	2.4882	2.5453	3.7444	3.7444	4.2994	4.9963	4.9963		1.7541	3.7444	2.5453	4.2994	3.7444
H22	3.9415	2.1668	3.3335	2.1668	3.4634	2.7537	4.2893	1.0865	3.4634	2.7537	4.9649	2.4882	4.1375	2.4882	3.7444	4.2994	2.5453	3.7444	4.9963	4.9963	1.7541		4.2994	3.7444	3.7444	2.5453
H23	2.1668	2.1668	3.3335	3.9415	1.0865	4.2893	2.7537	3.4634	3.4634	2.7537	2.4882	2.4882	4.1375	4.9649	3.7444	4.2994	3.7444	2.5453	2.5453	3.7444	3.7444	4.2994		1.7541	4.9963	4.9963
H24	2.1668	2.1668	3.9415	3.3335	1.0865	4.2893	3.4634	2.7537	2.7537	3.4634	2.4882	2.4882	4.9649	4.1375	2.5453	3.7444	4.2994	3.7444	3.7444	4.2994	2.5453	3.7444	1.7541		4.9963	4.9963
H25	3.3335	3.9415	2.1668	2.1668	4.2893	1.0865	2.7537	3.4634	2.7537	3.4634	4.1375	4.9649	2.4882	2.4882	3.7444	2.5453	3.7444	4.2994	3.7444	2.5453	4.2994	3.7444	4.9963	4.9963		1.7541
H26	3.9415	3.3335	2.1668	2.1668	4.2893	1.0865	3.4634	2.7537	3.4634	2.7537	4.9649	4.1375	2.4882	2.4882	4.2994	3.7444	2.5453	3.7444	4.2994	3.7444	3.7444	2.5453	4.9963	4.9963	1.7541

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.724	C1	C5	H23	109.859
C1	C5	H24	109.859	C1	C7	C3	109.724
C1	C7	H19	109.859	C1	C7	H20	109.859
C1	C9	C4	109.724	C1	C9	H15	109.859
C1	C9	H16	109.859	C2	C5	H23	109.859
C2	C5	H24	109.859	C2	C8	C4	109.724
C2	C8	H21	109.859	C2	C8	H22	109.859
C2	C10	C3	109.724	C2	C10	H17	109.859
C2	C10	H18	109.859	C3	C6	C4	109.724
C3	C6	H25	109.859	C3	C6	H26	109.859
C3	C7	H19	109.859	C3	C7	H20	109.859
C3	C10	H17	109.859	C3	C10	H18	109.859
C4	C6	H25	109.859	C4	C6	H26	109.859
C4	C8	H21	109.859	C4	C8	H22	109.859
C4	C9	H15	109.859	C4	C9	H16	109.859
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	107.654	H17	C10	H18	107.654
H19	C7	H20	107.654	H21	C8	H22	107.654
H23	C5	H24	107.654	H25	C6	H26	107.654

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.290
2	C	-0.290
3	C	-0.290
4	C	-0.290
5	C	-0.352
6	C	-0.352
7	C	-0.352
8	C	-0.352
9	C	-0.352
10	C	-0.352
11	H	0.215
12	H	0.215
13	H	0.215
14	H	0.215
15	H	0.201
16	H	0.201
17	H	0.201
18	H	0.201
19	H	0.201
20	H	0.201
21	H	0.201
22	H	0.201
23	H	0.201
24	H	0.201
25	H	0.201
26	H	0.201

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	-64.574	0.000	0.000
y	0.000	-64.574	0.000
z	0.000	0.000	-64.574

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	12.899	0.000	0.000
y	0.000	12.899	0.000
z	0.000	0.000	12.899

<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/3-21G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)