CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-390.867487
Energy at 298.15K	-390.888653
HF Energy	-390.867487
Nuclear repulsion energy	597.023789

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3036	2922	0.00
2	A₁	3002	2890	0.00
3	A₁	1528	1471	0.00
4	A₁	1062	1022	0.00
5	A₁	755	726	0.00
6	A₂	1135	1093	0.00
7	E	3008	2896	0.00
7	E	3008	2896	0.00
8	E	1493	1437	0.00
8	E	1493	1437	0.00
9	E	1409	1356	0.00
9	E	1409	1356	0.00
10	E	1241	1195	0.00
10	E	1241	1195	0.00
11	E	919	885	0.00
11	E	919	885	0.00
12	E	420	405	0.00
12	E	420	405	0.00
13	T₁	3040	2926	0.00
13	T₁	3040	2926	0.00
13	T₁	3040	2926	0.00
14	T₁	1361	1310	0.00
14	T₁	1361	1310	0.00
14	T₁	1361	1310	0.00
15	T₁	1316	1267	0.00
15	T₁	1316	1267	0.00
15	T₁	1316	1267	0.00
16	T₁	1135	1092	0.00
16	T₁	1135	1092	0.00
16	T₁	1135	1092	0.00
17	T₁	1055	1015	0.00
17	T₁	1055	1015	0.00
17	T₁	1055	1015	0.00
18	T₁	910	876	0.00
18	T₁	910	876	0.00
18	T₁	910	876	0.00
19	T₁	347	334	0.00
19	T₁	347	334	0.00
19	T₁	347	334	0.00
20	T₂	3045	2931	93.11
20	T₂	3045	2931	93.11
20	T₂	3045	2931	93.11
21	T₂	3024	2911	161.58
21	T₂	3024	2911	161.58
21	T₂	3024	2911	161.58
22	T₂	3006	2893	13.55
22	T₂	3006	2893	13.55
22	T₂	3006	2893	13.55
23	T₂	1506	1450	9.67
23	T₂	1506	1450	9.67
23	T₂	1506	1450	9.67
24	T₂	1396	1343	0.30
24	T₂	1396	1343	0.30
24	T₂	1396	1343	0.30
25	T₂	1341	1291	0.16
25	T₂	1341	1291	0.16
25	T₂	1341	1291	0.16
26	T₂	1125	1083	3.35
26	T₂	1125	1083	3.35
26	T₂	1125	1083	3.35
27	T₂	984	947	1.15
27	T₂	984	947	1.15
27	T₂	984	947	1.15
28	T₂	817	786	0.69
28	T₂	817	786	0.69
28	T₂	817	786	0.69
29	T₂	662	638	0.00
29	T₂	662	638	0.00
29	T₂	662	638	0.00
30	T₂	463	446	0.06
30	T₂	463	446	0.06
30	T₂	463	446	0.06

Unscaled Zero Point Vibrational Energy (zpe) 53546.2 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 51543.6 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 B3LYP/Def2TZVPP

A	B	C
0.05625	0.05625	0.05625

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

Geometric Data calculated at B3LYP/Def2TZVPP

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	1.775
C6	0.000	0.000	-1.775
C7	0.000	1.775	0.000
C8	0.000	-1.775	0.000
C9	1.775	0.000	0.000
C10	-1.775	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	2.428	-0.621	0.621
H16	2.428	0.621	-0.621
H17	-2.428	-0.621	-0.621
H18	-2.428	0.621	0.621
H19	-0.621	2.428	0.621
H20	0.621	2.428	-0.621
H21	0.621	-2.428	0.621
H22	-0.621	-2.428	-0.621
H23	-0.621	0.621	2.428
H24	0.621	-0.621	2.428
H25	0.621	0.621	-2.428
H26	-0.621	-0.621	-2.428

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		2.5166	2.5166	2.5166	1.5387	2.9473	1.5387	2.9473	1.5387	2.9473	1.0938	3.4677	3.4677	3.4677	2.1728	2.1728	3.9463	3.3397	2.1728	2.1728	3.3397	3.9463	2.1728	2.1728	3.3397	3.9463
C2	2.5166		2.5166	2.5166	1.5387	2.9473	2.9473	1.5387	2.9473	1.5387	3.4677	1.0938	3.4677	3.4677	3.3397	3.9463	2.1728	2.1728	3.3397	3.9463	2.1728	2.1728	2.1728	2.1728	3.9463	3.3397
C3	2.5166	2.5166		2.5166	2.9473	1.5387	1.5387	2.9473	2.9473	1.5387	3.4677	3.4677	1.0938	3.4677	3.9463	3.3397	2.1728	2.1728	2.1728	2.1728	3.9463	3.3397	3.3397	3.9463	2.1728	2.1728
C4	2.5166	2.5166	2.5166		2.9473	1.5387	2.9473	1.5387	1.5387	2.9473	3.4677	3.4677	3.4677	1.0938	2.1728	2.1728	3.3397	3.9463	3.9463	3.3397	2.1728	2.1728	3.9463	3.3397	2.1728	2.1728
C5	1.5387	1.5387	2.9473	2.9473		3.5508	2.5108	2.5108	2.5108	2.5108	2.1664	2.1664	3.9366	3.9366	2.7594	3.4676	3.4676	2.7594	2.7594	3.4676	2.7594	3.4676	1.0942	1.0942	4.2944	4.2944
C6	2.9473	2.9473	1.5387	1.5387	3.5508		2.5108	2.5108	2.5108	2.5108	3.9366	3.9366	2.1664	2.1664	3.4676	2.7594	2.7594	3.4676	3.4676	2.7594	3.4676	2.7594	4.2944	4.2944	1.0942	1.0942
C7	1.5387	2.9473	1.5387	2.9473	2.5108	2.5108		3.5508	2.5108	2.5108	2.1664	3.9366	2.1664	3.9366	3.4676	2.7594	3.4676	2.7594	1.0942	1.0942	4.2944	4.2944	2.7594	3.4676	2.7594	3.4676
C8	2.9473	1.5387	2.9473	1.5387	2.5108	2.5108	3.5508		2.5108	2.5108	3.9366	2.1664	3.9366	2.1664	2.7594	3.4676	2.7594	3.4676	4.2944	4.2944	1.0942	1.0942	3.4676	2.7594	3.4676	2.7594
C9	1.5387	2.9473	2.9473	1.5387	2.5108	2.5108	2.5108	2.5108		3.5508	2.1664	3.9366	3.9366	2.1664	1.0942	1.0942	4.2944	4.2944	3.4676	2.7594	2.7594	3.4676	3.4676	2.7594	2.7594	3.4676
C10	2.9473	1.5387	1.5387	2.9473	2.5108	2.5108	2.5108	2.5108	3.5508		3.9366	2.1664	2.1664	3.9366	4.2944	4.2944	1.0942	1.0942	2.7594	3.4676	3.4676	2.7594	2.7594	3.4676	3.4676	2.7594
H11	1.0938	3.4677	3.4677	3.4677	2.1664	3.9366	2.1664	3.9366	2.1664	3.9366		4.3028	4.3028	4.3028	2.4944	2.4944	4.9776	4.1496	2.4944	2.4944	4.1496	4.9776	2.4944	2.4944	4.1496	4.9776
H12	3.4677	1.0938	3.4677	3.4677	2.1664	3.9366	3.9366	2.1664	3.9366	2.1664	4.3028		4.3028	4.3028	4.1496	4.9776	2.4944	2.4944	4.1496	4.9776	2.4944	2.4944	2.4944	2.4944	4.9776	4.1496
H13	3.4677	3.4677	1.0938	3.4677	3.9366	2.1664	2.1664	3.9366	3.9366	2.1664	4.3028	4.3028		4.3028	4.9776	4.1496	2.4944	2.4944	2.4944	2.4944	4.9776	4.1496	4.1496	4.9776	2.4944	2.4944
H14	3.4677	3.4677	3.4677	1.0938	3.9366	2.1664	3.9366	2.1664	2.1664	3.9366	4.3028	4.3028	4.3028		2.4944	2.4944	4.1496	4.9776	4.9776	4.1496	2.4944	2.4944	4.9776	4.1496	2.4944	2.4944
H15	2.1728	3.3397	3.9463	2.1728	2.7594	3.4676	3.4676	2.7594	1.0942	4.2944	2.4944	4.1496	4.9776	2.4944		1.7563	5.0127	5.0127	4.3121	3.7558	2.5559	3.7558	3.7558	2.5559	3.7558	4.3121
H16	2.1728	3.9463	3.3397	2.1728	3.4676	2.7594	2.7594	3.4676	1.0942	4.2944	2.4944	4.9776	4.1496	2.4944	1.7563		5.0127	5.0127	3.7558	2.5559	3.7558	4.3121	4.3121	3.7558	2.5559	3.7558
H17	3.9463	2.1728	2.1728	3.3397	3.4676	2.7594	3.4676	2.7594	4.2944	1.0942	4.9776	2.4944	2.4944	4.1496	5.0127	5.0127		1.7563	3.7558	4.3121	3.7558	2.5559	3.7558	4.3121	3.7558	2.5559
H18	3.3397	2.1728	2.1728	3.9463	2.7594	3.4676	2.7594	3.4676	4.2944	1.0942	4.1496	2.4944	2.4944	4.9776	5.0127	5.0127	1.7563		2.5559	3.7558	4.3121	3.7558	2.5559	3.7558	4.3121	3.7558
H19	2.1728	3.3397	2.1728	3.9463	2.7594	3.4676	1.0942	4.2944	3.4676	2.7594	2.4944	4.1496	2.4944	4.9776	4.3121	3.7558	3.7558	2.5559		1.7563	5.0127	5.0127	2.5559	3.7558	3.7558	4.3121
H20	2.1728	3.9463	2.1728	3.3397	3.4676	2.7594	1.0942	4.2944	2.7594	3.4676	2.4944	4.9776	2.4944	4.1496	3.7558	2.5559	4.3121	3.7558	1.7563		5.0127	5.0127	3.7558	4.3121	2.5559	3.7558
H21	3.3397	2.1728	3.9463	2.1728	2.7594	3.4676	4.2944	1.0942	2.7594	3.4676	4.1496	2.4944	4.9776	2.4944	2.5559	3.7558	3.7558	4.3121	5.0127	5.0127		1.7563	3.7558	2.5559	4.3121	3.7558
H22	3.9463	2.1728	3.3397	2.1728	3.4676	2.7594	4.2944	1.0942	3.4676	2.7594	4.9776	2.4944	4.1496	2.4944	3.7558	4.3121	2.5559	3.7558	5.0127	5.0127	1.7563		4.3121	3.7558	3.7558	2.5559
H23	2.1728	2.1728	3.3397	3.9463	1.0942	4.2944	2.7594	3.4676	3.4676	2.7594	2.4944	2.4944	4.1496	4.9776	3.7558	4.3121	3.7558	2.5559	2.5559	3.7558	3.7558	4.3121		1.7563	5.0127	5.0127
H24	2.1728	2.1728	3.9463	3.3397	1.0942	4.2944	3.4676	2.7594	2.7594	3.4676	2.4944	2.4944	4.9776	4.1496	2.5559	3.7558	4.3121	3.7558	3.7558	4.3121	2.5559	3.7558	1.7563		5.0127	5.0127
H25	3.3397	3.9463	2.1728	2.1728	4.2944	1.0942	2.7594	3.4676	2.7594	3.4676	4.1496	4.9776	2.4944	2.4944	3.7558	2.5559	3.7558	4.3121	3.7558	2.5559	4.3121	3.7558	5.0127	5.0127		1.7563
H26	3.9463	3.3397	2.1728	2.1728	4.2944	1.0942	3.4676	2.7594	3.4676	2.7594	4.9776	4.1496	2.4944	2.4944	4.3121	3.7558	2.5559	3.7558	4.3121	3.7558	3.7558	2.5559	5.0127	5.0127	1.7563

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.720	C1	C5	H23	110.083
C1	C5	H24	110.083	C1	C7	C3	109.720
C1	C7	H19	110.083	C1	C7	H20	110.083
C1	C9	C4	109.720	C1	C9	H15	110.083
C1	C9	H16	110.083	C2	C5	H23	110.083
C2	C5	H24	110.083	C2	C8	C4	109.720
C2	C8	H21	110.083	C2	C8	H22	110.083
C2	C10	C3	109.720	C2	C10	H17	110.083
C2	C10	H18	110.083	C3	C6	C4	109.720
C3	C6	H25	110.083	C3	C6	H26	110.083
C3	C7	H19	110.083	C3	C7	H20	110.083
C3	C10	H17	110.083	C3	C10	H18	110.083
C4	C6	H25	110.083	C4	C6	H26	110.083
C4	C8	H21	110.083	C4	C8	H22	110.083
C4	C9	H15	110.083	C4	C9	H16	110.083
C5	C1	C7	109.346	C5	C1	C9	109.346
C5	C1	H11	109.596	C5	C2	C8	109.346
C5	C2	C10	109.346	C5	C2	H12	109.596
C6	C3	C7	109.346	C6	C3	C10	109.346
C6	C3	H13	109.596	C6	C4	C8	109.346
C6	C4	C9	109.346	C6	C4	H14	109.596
C7	C1	C9	109.346	C7	C1	H11	109.596
C7	C3	C10	109.346	C7	C3	H13	109.596
C8	C2	C10	109.346	C8	C2	H12	109.596
C8	C4	C9	109.346	C8	C4	H14	109.596
C9	C1	H11	109.596	C9	C4	H14	109.596
C10	C2	H12	109.596	C10	C3	H13	109.596
H15	C9	H16	106.747	H17	C10	H18	106.747
H19	C7	H20	106.747	H21	C8	H22	106.747
H23	C5	H24	106.747	H25	C6	H26	106.747

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.117
2	C	0.117
3	C	0.117
4	C	0.117
5	C	-0.222
6	C	-0.222
7	C	-0.222
8	C	-0.222
9	C	-0.222
10	C	-0.222
11	H	0.045
12	H	0.045
13	H	0.045
14	H	0.045
15	H	0.057
16	H	0.057
17	H	0.057
18	H	0.057
19	H	0.057
20	H	0.057
21	H	0.057
22	H	0.057
23	H	0.057
24	H	0.057
25	H	0.057
26	H	0.057

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	-64.250	0.000	0.000
y	0.000	-64.250	0.000
z	0.000	0.000	-64.250

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	15.696	0.000	0.000
y	0.000	15.696	0.000
z	0.000	0.000	15.696

<r²> (average value of r²) Å²

<r²>	318.382
(<r²>)^1/2	17.843

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)