CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-390.483445
Energy at 298.15K	-390.504578
HF Energy	-389.928224
Nuclear repulsion energy	598.226327

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	2935	0.00
2	A₁	3025	2903	0.00
3	A₁	1531	1469	0.00
4	A₁	1063	1020	0.00
5	A₁	762	731	0.00
6	A₂	1138	1092	0.00
7	E	3028	2905	0.00
7	E	3028	2905	0.00
8	E	1495	1435	0.00
8	E	1495	1435	0.00
9	E	1416	1358	0.00
9	E	1416	1358	0.00
10	E	1248	1197	0.00
10	E	1248	1197	0.00
11	E	925	888	0.00
11	E	925	888	0.00
12	E	413	396	0.00
12	E	413	396	0.00
13	T₁	3066	2941	0.00
13	T₁	3066	2941	0.00
13	T₁	3066	2941	0.00
14	T₁	1363	1308	0.00
14	T₁	1363	1308	0.00
14	T₁	1363	1308	0.00
15	T₁	1325	1271	0.00
15	T₁	1325	1271	0.00
15	T₁	1325	1271	0.00
16	T₁	1135	1089	0.00
16	T₁	1135	1089	0.00
16	T₁	1135	1089	0.00
17	T₁	1065	1021	0.00
17	T₁	1065	1021	0.00
17	T₁	1065	1021	0.00
18	T₁	908	871	0.00
18	T₁	908	871	0.00
18	T₁	908	871	0.00
19	T₁	333	319	0.00
19	T₁	333	319	0.00
19	T₁	333	319	0.00
20	T₂	3070	2946	87.74
20	T₂	3070	2946	87.74
20	T₂	3070	2946	87.74
21	T₂	3050	2926	132.90
21	T₂	3050	2926	132.90
21	T₂	3050	2926	132.90
22	T₂	3027	2904	33.23
22	T₂	3027	2904	33.23
22	T₂	3027	2904	33.23
23	T₂	1508	1447	9.65
23	T₂	1508	1447	9.65
23	T₂	1508	1447	9.65
24	T₂	1398	1342	0.26
24	T₂	1398	1342	0.26
24	T₂	1398	1342	0.26
25	T₂	1348	1293	0.14
25	T₂	1348	1293	0.14
25	T₂	1348	1293	0.14
26	T₂	1129	1083	3.02
26	T₂	1129	1083	3.02
26	T₂	1129	1083	3.02
27	T₂	989	949	1.15
27	T₂	989	949	1.15
27	T₂	989	949	1.15
28	T₂	817	784	0.65
28	T₂	817	784	0.65
28	T₂	817	784	0.65
29	T₂	656	629	0.01
29	T₂	656	629	0.01
29	T₂	656	629	0.01
30	T₂	455	436	0.09
30	T₂	455	436	0.09
30	T₂	455	436	0.09

Unscaled Zero Point Vibrational Energy (zpe) 53775.8 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 51592.5 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 B2PLYP/cc-pVTZ

A	B	C
0.05648	0.05648	0.05648

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.888	0.888	0.888
C2	-0.888	-0.888	0.888
C3	-0.888	0.888	-0.888
C4	0.888	-0.888	-0.888
C5	0.000	0.000	1.771
C6	0.000	0.000	-1.771
C7	0.000	1.771	0.000
C8	0.000	-1.771	0.000
C9	1.771	0.000	0.000
C10	-1.771	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	-0.622	0.622
H16	2.420	0.622	-0.622
H17	-2.420	-0.622	-0.622
H18	-2.420	0.622	0.622
H19	-0.622	2.420	0.622
H20	0.622	2.420	-0.622
H21	0.622	-2.420	0.622
H22	-0.622	-2.420	-0.622
H23	-0.622	0.622	2.420
H24	0.622	-0.622	2.420
H25	0.622	0.622	-2.420
H26	-0.622	-0.622	-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		2.5104	2.5104	2.5104	1.5349	2.9399	1.5349	2.9399	1.5349	2.9399	1.0919	3.4598	3.4598	3.4598	2.1674	2.1674	3.9367	3.3293	2.1674	2.1674	3.3293	3.9367	2.1674	2.1674	3.3293	3.9367
C2	2.5104		2.5104	2.5104	1.5349	2.9399	2.9399	1.5349	2.9399	1.5349	3.4598	1.0919	3.4598	3.4598	3.3293	3.9367	2.1674	2.1674	3.3293	3.9367	2.1674	2.1674	2.1674	2.1674	3.9367	3.3293
C3	2.5104	2.5104		2.5104	2.9399	1.5349	1.5349	2.9399	2.9399	1.5349	3.4598	3.4598	1.0919	3.4598	3.9367	3.3293	2.1674	2.1674	2.1674	2.1674	3.9367	3.3293	3.3293	3.9367	2.1674	2.1674
C4	2.5104	2.5104	2.5104		2.9399	1.5349	2.9399	1.5349	1.5349	2.9399	3.4598	3.4598	3.4598	1.0919	2.1674	2.1674	3.3293	3.9367	3.9367	3.3293	2.1674	2.1674	3.9367	3.3293	2.1674	2.1674
C5	1.5349	1.5349	2.9399	2.9399		3.5418	2.5044	2.5044	2.5044	2.5044	2.1616	2.1616	3.9275	3.9275	2.7506	3.4595	3.4595	2.7506	2.7506	3.4595	2.7506	3.4595	1.0929	1.0929	4.2825	4.2825
C6	2.9399	2.9399	1.5349	1.5349	3.5418		2.5044	2.5044	2.5044	2.5044	3.9275	3.9275	2.1616	2.1616	3.4595	2.7506	2.7506	3.4595	3.4595	2.7506	3.4595	2.7506	4.2825	4.2825	1.0929	1.0929
C7	1.5349	2.9399	1.5349	2.9399	2.5044	2.5044		3.5418	2.5044	2.5044	2.1616	3.9275	2.1616	3.9275	3.4595	2.7506	3.4595	2.7506	1.0929	1.0929	4.2825	4.2825	2.7506	3.4595	2.7506	3.4595
C8	2.9399	1.5349	2.9399	1.5349	2.5044	2.5044	3.5418		2.5044	2.5044	3.9275	2.1616	3.9275	2.1616	2.7506	3.4595	2.7506	3.4595	4.2825	4.2825	1.0929	1.0929	3.4595	2.7506	3.4595	2.7506
C9	1.5349	2.9399	2.9399	1.5349	2.5044	2.5044	2.5044	2.5044		3.5418	2.1616	3.9275	3.9275	2.1616	1.0929	1.0929	4.2825	4.2825	3.4595	2.7506	2.7506	3.4595	3.4595	2.7506	2.7506	3.4595
C10	2.9399	1.5349	1.5349	2.9399	2.5044	2.5044	2.5044	2.5044	3.5418		3.9275	2.1616	2.1616	3.9275	4.2825	4.2825	1.0929	1.0929	2.7506	3.4595	3.4595	2.7506	2.7506	3.4595	3.4595	2.7506
H11	1.0919	3.4598	3.4598	3.4598	2.1616	3.9275	2.1616	3.9275	2.1616	3.9275		4.2934	4.2934	4.2934	2.4890	2.4890	4.9664	4.1373	2.4890	2.4890	4.1373	4.9664	2.4890	2.4890	4.1373	4.9664
H12	3.4598	1.0919	3.4598	3.4598	2.1616	3.9275	3.9275	2.1616	3.9275	2.1616	4.2934		4.2934	4.2934	4.1373	4.9664	2.4890	2.4890	4.1373	4.9664	2.4890	2.4890	2.4890	2.4890	4.9664	4.1373
H13	3.4598	3.4598	1.0919	3.4598	3.9275	2.1616	2.1616	3.9275	3.9275	2.1616	4.2934	4.2934		4.2934	4.9664	4.1373	2.4890	2.4890	2.4890	2.4890	4.9664	4.1373	4.1373	4.9664	2.4890	2.4890
H14	3.4598	3.4598	3.4598	1.0919	3.9275	2.1616	3.9275	2.1616	2.1616	3.9275	4.2934	4.2934	4.2934		2.4890	2.4890	4.1373	4.9664	4.9664	4.1373	2.4890	2.4890	4.9664	4.1373	2.4890	2.4890
H15	2.1674	3.3293	3.9367	2.1674	2.7506	3.4595	3.4595	2.7506	1.0929	4.2825	2.4890	4.1373	4.9664	2.4890		1.7580	4.9978	4.9978	4.3019	3.7462	2.5439	3.7462	3.7462	2.5439	3.7462	4.3019
H16	2.1674	3.9367	3.3293	2.1674	3.4595	2.7506	2.7506	3.4595	1.0929	4.2825	2.4890	4.9664	4.1373	2.4890	1.7580		4.9978	4.9978	3.7462	2.5439	3.7462	4.3019	4.3019	3.7462	2.5439	3.7462
H17	3.9367	2.1674	2.1674	3.3293	3.4595	2.7506	3.4595	2.7506	4.2825	1.0929	4.9664	2.4890	2.4890	4.1373	4.9978	4.9978		1.7580	3.7462	4.3019	3.7462	2.5439	3.7462	4.3019	3.7462	2.5439
H18	3.3293	2.1674	2.1674	3.9367	2.7506	3.4595	2.7506	3.4595	4.2825	1.0929	4.1373	2.4890	2.4890	4.9664	4.9978	4.9978	1.7580		2.5439	3.7462	4.3019	3.7462	2.5439	3.7462	4.3019	3.7462
H19	2.1674	3.3293	2.1674	3.9367	2.7506	3.4595	1.0929	4.2825	3.4595	2.7506	2.4890	4.1373	2.4890	4.9664	4.3019	3.7462	3.7462	2.5439		1.7580	4.9978	4.9978	2.5439	3.7462	3.7462	4.3019
H20	2.1674	3.9367	2.1674	3.3293	3.4595	2.7506	1.0929	4.2825	2.7506	3.4595	2.4890	4.9664	2.4890	4.1373	3.7462	2.5439	4.3019	3.7462	1.7580		4.9978	4.9978	3.7462	4.3019	2.5439	3.7462
H21	3.3293	2.1674	3.9367	2.1674	2.7506	3.4595	4.2825	1.0929	2.7506	3.4595	4.1373	2.4890	4.9664	2.4890	2.5439	3.7462	3.7462	4.3019	4.9978	4.9978		1.7580	3.7462	2.5439	4.3019	3.7462
H22	3.9367	2.1674	3.3293	2.1674	3.4595	2.7506	4.2825	1.0929	3.4595	2.7506	4.9664	2.4890	4.1373	2.4890	3.7462	4.3019	2.5439	3.7462	4.9978	4.9978	1.7580		4.3019	3.7462	3.7462	2.5439
H23	2.1674	2.1674	3.3293	3.9367	1.0929	4.2825	2.7506	3.4595	3.4595	2.7506	2.4890	2.4890	4.1373	4.9664	3.7462	4.3019	3.7462	2.5439	2.5439	3.7462	3.7462	4.3019		1.7580	4.9978	4.9978
H24	2.1674	2.1674	3.9367	3.3293	1.0929	4.2825	3.4595	2.7506	2.7506	3.4595	2.4890	2.4890	4.9664	4.1373	2.5439	3.7462	4.3019	3.7462	3.7462	4.3019	2.5439	3.7462	1.7580		4.9978	4.9978
H25	3.3293	3.9367	2.1674	2.1674	4.2825	1.0929	2.7506	3.4595	2.7506	3.4595	4.1373	4.9664	2.4890	2.4890	3.7462	2.5439	3.7462	4.3019	3.7462	2.5439	4.3019	3.7462	4.9978	4.9978		1.7580
H26	3.9367	3.3293	2.1674	2.1674	4.2825	1.0929	3.4595	2.7506	3.4595	2.7506	4.9664	4.1373	2.4890	2.4890	4.3019	3.7462	2.5439	3.7462	4.3019	3.7462	3.7462	2.5439	4.9978	4.9978	1.7580

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.730	C1	C5	H23	109.999
C1	C5	H24	109.999	C1	C7	C3	109.730
C1	C7	H19	109.999	C1	C7	H20	109.999
C1	C9	C4	109.730	C1	C9	H15	109.999
C1	C9	H16	109.999	C2	C5	H23	109.999
C2	C5	H24	109.999	C2	C8	C4	109.730
C2	C8	H21	109.999	C2	C8	H22	109.999
C2	C10	C3	109.730	C2	C10	H17	109.999
C2	C10	H18	109.999	C3	C6	C4	109.730
C3	C6	H25	109.999	C3	C6	H26	109.999
C3	C7	H19	109.999	C3	C7	H20	109.999
C3	C10	H17	109.999	C3	C10	H18	109.999
C4	C6	H25	109.999	C4	C6	H26	109.999
C4	C8	H21	109.999	C4	C8	H22	109.999
C4	C9	H15	109.999	C4	C9	H16	109.999
C5	C1	C7	109.342	C5	C1	C9	109.342
C5	C1	H11	109.600	C5	C2	C8	109.342
C5	C2	C10	109.342	C5	C2	H12	109.600
C6	C3	C7	109.342	C6	C3	C10	109.342
C6	C3	H13	109.600	C6	C4	C8	109.342
C6	C4	C9	109.342	C6	C4	H14	109.600
C7	C1	C9	109.342	C7	C1	H11	109.600
C7	C3	C10	109.342	C7	C3	H13	109.600
C8	C2	C10	109.342	C8	C2	H12	109.600
C8	C4	C9	109.342	C8	C4	H14	109.600
C9	C1	H11	109.600	C9	C4	H14	109.600
C10	C2	H12	109.600	C10	C3	H13	109.600
H15	C9	H16	107.079	H17	C10	H18	107.079
H19	C7	H20	107.079	H21	C8	H22	107.079
H23	C5	H24	107.079	H25	C6	H26	107.079

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	-0.057
3	C	-0.057
4	C	-0.057
5	C	-0.209
6	C	-0.209
7	C	-0.209
8	C	-0.209
9	C	-0.209
10	C	-0.209
11	H	0.096
12	H	0.096
13	H	0.096
14	H	0.096
15	H	0.092
16	H	0.092
17	H	0.092
18	H	0.092
19	H	0.092
20	H	0.092
21	H	0.092
22	H	0.092
23	H	0.092
24	H	0.092
25	H	0.092
26	H	0.092

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	15.377	0.000	0.000
y	0.000	15.377	0.000
z	0.000	0.000	15.377

<r²> (average value of r²) Å²

<r²>	317.144
(<r²>)^1/2	17.809

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)