CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-390.537889
Energy at 298.15K	-390.559024
Nuclear repulsion energy	599.213813

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	2949	0.00
2	A₁	3031	2913	0.00
3	A₁	1474	1417	0.00
4	A₁	1048	1007	0.00
5	A₁	772	742	0.00
6	A₂	1129	1085	0.00
7	E	3039	2921	0.00
7	E	3039	2921	0.00
8	E	1443	1387	0.00
8	E	1443	1387	0.00
9	E	1414	1359	0.00
9	E	1414	1359	0.00
10	E	1235	1187	0.00
10	E	1235	1187	0.00
11	E	958	920	0.00
11	E	958	920	0.00
12	E	413	397	0.00
12	E	413	397	0.00
13	T₁	3086	2966	0.00
13	T₁	3086	2966	0.00
13	T₁	3086	2966	0.00
14	T₁	1345	1292	0.00
14	T₁	1345	1292	0.00
14	T₁	1345	1292	0.00
15	T₁	1331	1279	0.00
15	T₁	1331	1279	0.00
15	T₁	1331	1279	0.00
16	T₁	1130	1086	0.00
16	T₁	1130	1086	0.00
16	T₁	1130	1086	0.00
17	T₁	1089	1047	0.00
17	T₁	1089	1047	0.00
17	T₁	1089	1047	0.00
18	T₁	891	857	0.00
18	T₁	891	857	0.00
18	T₁	891	857	0.00
19	T₁	348	334	0.00
19	T₁	348	334	0.00
19	T₁	348	334	0.00
20	T₂	3087	2967	71.91
20	T₂	3087	2967	71.91
20	T₂	3087	2967	71.91
21	T₂	3059	2941	144.35
21	T₂	3059	2941	144.35
21	T₂	3059	2941	144.35
22	T₂	3036	2918	30.92
22	T₂	3036	2918	30.92
22	T₂	3036	2918	30.92
23	T₂	1457	1401	10.96
23	T₂	1457	1401	10.96
23	T₂	1457	1401	10.96
24	T₂	1383	1330	0.19
24	T₂	1383	1330	0.19
24	T₂	1383	1330	0.19
25	T₂	1356	1303	0.07
25	T₂	1356	1303	0.07
25	T₂	1356	1303	0.07
26	T₂	1124	1080	2.25
26	T₂	1124	1080	2.25
26	T₂	1124	1080	2.25
27	T₂	996	957	1.26
27	T₂	996	957	1.26
27	T₂	996	957	1.26
28	T₂	854	821	0.16
28	T₂	854	821	0.16
28	T₂	854	821	0.16
29	T₂	653	628	0.01
29	T₂	653	628	0.01
29	T₂	653	628	0.01
30	T₂	435	418	0.20
30	T₂	435	418	0.20
30	T₂	435	418	0.20

Unscaled Zero Point Vibrational Energy (zpe) 53747.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 51662.3 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 B1B95/cc-pVDZ

A	B	C
0.05676	0.05676	0.05676

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.884	0.884	0.884
C2	-0.884	-0.884	0.884
C3	-0.884	0.884	-0.884
C4	0.884	-0.884	-0.884
C5	0.000	0.000	1.766
C6	0.000	0.000	-1.766
C7	0.000	1.766	0.000
C8	0.000	-1.766	0.000
C9	1.766	0.000	0.000
C10	-1.766	0.000	0.000
H11	1.520	1.520	1.520
H12	-1.520	-1.520	1.520
H13	-1.520	1.520	-1.520
H14	1.520	-1.520	-1.520
H15	2.421	-0.627	0.627
H16	2.421	0.627	-0.627
H17	-2.421	-0.627	-0.627
H18	-2.421	0.627	0.627
H19	-0.627	2.421	0.627
H20	0.627	2.421	-0.627
H21	0.627	-2.421	0.627
H22	-0.627	-2.421	-0.627
H23	-0.627	0.627	2.421
H24	0.627	-0.627	2.421
H25	0.627	0.627	-2.421
H26	-0.627	-0.627	-2.421

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		2.5009	2.5009	2.5009	1.5301	2.9304	1.5301	2.9304	1.5301	2.9304	1.1017	3.4594	3.4594	3.4594	2.1705	2.1705	3.9358	3.3253	2.1705	2.1705	3.3253	3.9358	2.1705	2.1705	3.3253	3.9358
C2	2.5009		2.5009	2.5009	1.5301	2.9304	2.9304	1.5301	2.9304	1.5301	3.4594	1.1017	3.4594	3.4594	3.3253	3.9358	2.1705	2.1705	3.3253	3.9358	2.1705	2.1705	2.1705	2.1705	3.9358	3.3253
C3	2.5009	2.5009		2.5009	2.9304	1.5301	1.5301	2.9304	2.9304	1.5301	3.4594	3.4594	1.1017	3.4594	3.9358	3.3253	2.1705	2.1705	2.1705	2.1705	3.9358	3.3253	3.3253	3.9358	2.1705	2.1705
C4	2.5009	2.5009	2.5009		2.9304	1.5301	2.9304	1.5301	1.5301	2.9304	3.4594	3.4594	3.4594	1.1017	2.1705	2.1705	3.3253	3.9358	3.9358	3.3253	2.1705	2.1705	3.9358	3.3253	2.1705	2.1705
C5	1.5301	1.5301	2.9304	2.9304		3.5320	2.4975	2.4975	2.4975	2.4975	2.1640	2.1640	3.9271	3.9271	2.7482	3.4611	3.4611	2.7482	2.7482	3.4611	2.7482	3.4611	1.1021	1.1021	4.2799	4.2799
C6	2.9304	2.9304	1.5301	1.5301	3.5320		2.4975	2.4975	2.4975	2.4975	3.9271	3.9271	2.1640	2.1640	3.4611	2.7482	2.7482	3.4611	3.4611	2.7482	3.4611	2.7482	4.2799	4.2799	1.1021	1.1021
C7	1.5301	2.9304	1.5301	2.9304	2.4975	2.4975		3.5320	2.4975	2.4975	2.1640	3.9271	2.1640	3.9271	3.4611	2.7482	3.4611	2.7482	1.1021	1.1021	4.2799	4.2799	2.7482	3.4611	2.7482	3.4611
C8	2.9304	1.5301	2.9304	1.5301	2.4975	2.4975	3.5320		2.4975	2.4975	3.9271	2.1640	3.9271	2.1640	2.7482	3.4611	2.7482	3.4611	4.2799	4.2799	1.1021	1.1021	3.4611	2.7482	3.4611	2.7482
C9	1.5301	2.9304	2.9304	1.5301	2.4975	2.4975	2.4975	2.4975		3.5320	2.1640	3.9271	3.9271	2.1640	1.1021	1.1021	4.2799	4.2799	3.4611	2.7482	2.7482	3.4611	3.4611	2.7482	2.7482	3.4611
C10	2.9304	1.5301	1.5301	2.9304	2.4975	2.4975	2.4975	2.4975	3.5320		3.9271	2.1640	2.1640	3.9271	4.2799	4.2799	1.1021	1.1021	2.7482	3.4611	3.4611	2.7482	2.7482	3.4611	3.4611	2.7482
H11	1.1017	3.4594	3.4594	3.4594	2.1640	3.9271	2.1640	3.9271	2.1640	3.9271		4.2999	4.2999	4.2999	2.4939	2.4939	4.9752	4.1390	2.4939	2.4939	4.1390	4.9752	2.4939	2.4939	4.1390	4.9752
H12	3.4594	1.1017	3.4594	3.4594	2.1640	3.9271	3.9271	2.1640	3.9271	2.1640	4.2999		4.2999	4.2999	4.1390	4.9752	2.4939	2.4939	4.1390	4.9752	2.4939	2.4939	2.4939	2.4939	4.9752	4.1390
H13	3.4594	3.4594	1.1017	3.4594	3.9271	2.1640	2.1640	3.9271	3.9271	2.1640	4.2999	4.2999		4.2999	4.9752	4.1390	2.4939	2.4939	2.4939	2.4939	4.9752	4.1390	4.1390	4.9752	2.4939	2.4939
H14	3.4594	3.4594	3.4594	1.1017	3.9271	2.1640	3.9271	2.1640	2.1640	3.9271	4.2999	4.2999	4.2999		2.4939	2.4939	4.1390	4.9752	4.9752	4.1390	2.4939	2.4939	4.9752	4.1390	2.4939	2.4939
H15	2.1705	3.3253	3.9358	2.1705	2.7482	3.4611	3.4611	2.7482	1.1021	4.2799	2.4939	4.1390	4.9752	2.4939		1.7726	5.0018	5.0018	4.3102	3.7523	2.5376	3.7523	3.7523	2.5376	3.7523	4.3102
H16	2.1705	3.9358	3.3253	2.1705	3.4611	2.7482	2.7482	3.4611	1.1021	4.2799	2.4939	4.9752	4.1390	2.4939	1.7726		5.0018	5.0018	3.7523	2.5376	3.7523	4.3102	4.3102	3.7523	2.5376	3.7523
H17	3.9358	2.1705	2.1705	3.3253	3.4611	2.7482	3.4611	2.7482	4.2799	1.1021	4.9752	2.4939	2.4939	4.1390	5.0018	5.0018		1.7726	3.7523	4.3102	3.7523	2.5376	3.7523	4.3102	3.7523	2.5376
H18	3.3253	2.1705	2.1705	3.9358	2.7482	3.4611	2.7482	3.4611	4.2799	1.1021	4.1390	2.4939	2.4939	4.9752	5.0018	5.0018	1.7726		2.5376	3.7523	4.3102	3.7523	2.5376	3.7523	4.3102	3.7523
H19	2.1705	3.3253	2.1705	3.9358	2.7482	3.4611	1.1021	4.2799	3.4611	2.7482	2.4939	4.1390	2.4939	4.9752	4.3102	3.7523	3.7523	2.5376		1.7726	5.0018	5.0018	2.5376	3.7523	3.7523	4.3102
H20	2.1705	3.9358	2.1705	3.3253	3.4611	2.7482	1.1021	4.2799	2.7482	3.4611	2.4939	4.9752	2.4939	4.1390	3.7523	2.5376	4.3102	3.7523	1.7726		5.0018	5.0018	3.7523	4.3102	2.5376	3.7523
H21	3.3253	2.1705	3.9358	2.1705	2.7482	3.4611	4.2799	1.1021	2.7482	3.4611	4.1390	2.4939	4.9752	2.4939	2.5376	3.7523	3.7523	4.3102	5.0018	5.0018		1.7726	3.7523	2.5376	4.3102	3.7523
H22	3.9358	2.1705	3.3253	2.1705	3.4611	2.7482	4.2799	1.1021	3.4611	2.7482	4.9752	2.4939	4.1390	2.4939	3.7523	4.3102	2.5376	3.7523	5.0018	5.0018	1.7726		4.3102	3.7523	3.7523	2.5376
H23	2.1705	2.1705	3.3253	3.9358	1.1021	4.2799	2.7482	3.4611	3.4611	2.7482	2.4939	2.4939	4.1390	4.9752	3.7523	4.3102	3.7523	2.5376	2.5376	3.7523	3.7523	4.3102		1.7726	5.0018	5.0018
H24	2.1705	2.1705	3.9358	3.3253	1.1021	4.2799	3.4611	2.7482	2.7482	3.4611	2.4939	2.4939	4.9752	4.1390	2.5376	3.7523	4.3102	3.7523	3.7523	4.3102	2.5376	3.7523	1.7726		5.0018	5.0018
H25	3.3253	3.9358	2.1705	2.1705	4.2799	1.1021	2.7482	3.4611	2.7482	3.4611	4.1390	4.9752	2.4939	2.4939	3.7523	2.5376	3.7523	4.3102	3.7523	2.5376	4.3102	3.7523	5.0018	5.0018		1.7726
H26	3.9358	3.3253	2.1705	2.1705	4.2799	1.1021	3.4611	2.7482	3.4611	2.7482	4.9752	4.1390	2.4939	2.4939	4.3102	3.7523	2.5376	3.7523	4.3102	3.7523	3.7523	2.5376	5.0018	5.0018	1.7726

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.616	C1	C5	H23	110.033
C1	C5	H24	110.033	C1	C7	C3	109.616
C1	C7	H19	110.033	C1	C7	H20	110.033
C1	C9	C4	109.616	C1	C9	H15	110.033
C1	C9	H16	110.033	C2	C5	H23	110.033
C2	C5	H24	110.033	C2	C8	C4	109.616
C2	C8	H21	110.033	C2	C8	H22	110.033
C2	C10	C3	109.616	C2	C10	H17	110.033
C2	C10	H18	110.033	C3	C6	C4	109.616
C3	C6	H25	110.033	C3	C6	H26	110.033
C3	C7	H19	110.033	C3	C7	H20	110.033
C3	C10	H17	110.033	C3	C10	H18	110.033
C4	C6	H25	110.033	C4	C6	H26	110.033
C4	C8	H21	110.033	C4	C8	H22	110.033
C4	C9	H15	110.033	C4	C9	H16	110.033
C5	C1	C7	109.399	C5	C1	C9	109.399
C5	C1	H11	109.544	C5	C2	C8	109.399
C5	C2	C10	109.399	C5	C2	H12	109.544
C6	C3	C7	109.399	C6	C3	C10	109.399
C6	C3	H13	109.544	C6	C4	C8	109.399
C6	C4	C9	109.399	C6	C4	H14	109.544
C7	C1	C9	109.399	C7	C1	H11	109.544
C7	C3	C10	109.399	C7	C3	H13	109.544
C8	C2	C10	109.399	C8	C2	H12	109.544
C8	C4	C9	109.399	C8	C4	H14	109.544
C9	C1	H11	109.544	C9	C4	H14	109.544
C10	C2	H12	109.544	C10	C3	H13	109.544
H15	C9	H16	107.062	H17	C10	H18	107.062
H19	C7	H20	107.062	H21	C8	H22	107.062
H23	C5	H24	107.062	H25	C6	H26	107.062

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.121
2	C	-0.121
3	C	-0.121
4	C	-0.121
5	C	0.083
6	C	0.083
7	C	0.083
8	C	0.083
9	C	0.083
10	C	0.083
11	H	-0.020
12	H	-0.020
13	H	-0.020
14	H	-0.020
15	H	0.005
16	H	0.005
17	H	0.005
18	H	0.005
19	H	0.005
20	H	0.005
21	H	0.005
22	H	0.005
23	H	0.005
24	H	0.005
25	H	0.005
26	H	0.005

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	-63.301	0.000	0.000
y	0.000	-63.301	0.000
z	0.000	0.000	-63.301

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	14.805	0.000	0.000
y	0.000	14.805	0.000
z	0.000	0.000	14.805

<r²> (average value of r²) Å²

<r²>	315.602
(<r²>)^1/2	17.765

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B1B95/cc-pVDZ

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)