CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-386.814330
Energy at 298.15K	-386.835371
HF Energy	-385.890749
Nuclear repulsion energy	592.518651

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 MP2=FULL/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2946	0.00
2	A₁	3051	2913	0.00
3	A₁	1596	1524	0.00
4	A₁	1072	1023	0.00
5	A₁	753	719	0.00
6	A₂	1191	1137	0.00
7	E	3052	2914	0.00
7	E	3052	2914	0.00
8	E	1564	1493	0.00
8	E	1564	1493	0.00
9	E	1442	1377	0.00
9	E	1442	1377	0.00
10	E	1296	1238	0.00
10	E	1296	1238	0.00
11	E	917	875	0.00
11	E	917	875	0.00
12	E	413	394	0.00
12	E	413	394	0.00
13	T₁	3098	2958	0.00
13	T₁	3098	2958	0.00
13	T₁	3098	2958	0.00
14	T₁	1419	1355	0.00
14	T₁	1419	1355	0.00
14	T₁	1419	1355	0.00
15	T₁	1348	1287	0.00
15	T₁	1348	1287	0.00
15	T₁	1348	1287	0.00
16	T₁	1186	1133	0.00
16	T₁	1186	1133	0.00
16	T₁	1186	1133	0.00
17	T₁	1070	1021	0.00
17	T₁	1070	1021	0.00
17	T₁	1070	1021	0.00
18	T₁	920	878	0.00
18	T₁	920	878	0.00
18	T₁	920	878	0.00
19	T₁	314	300	0.00
19	T₁	314	300	0.00
19	T₁	314	300	0.00
20	T₂	3105	2965	59.11
20	T₂	3105	2965	59.11
20	T₂	3105	2965	59.11
21	T₂	3077	2938	89.26
21	T₂	3077	2938	89.26
21	T₂	3077	2938	89.26
22	T₂	3052	2914	26.53
22	T₂	3052	2914	26.53
22	T₂	3052	2914	26.53
23	T₂	1575	1504	11.09
23	T₂	1575	1504	11.09
23	T₂	1575	1504	11.09
24	T₂	1440	1375	0.59
24	T₂	1440	1375	0.59
24	T₂	1440	1375	0.59
25	T₂	1359	1298	0.16
25	T₂	1359	1298	0.16
25	T₂	1359	1298	0.16
26	T₂	1150	1098	3.64
26	T₂	1150	1098	3.64
26	T₂	1150	1098	3.64
27	T₂	995	950	1.71
27	T₂	995	950	1.71
27	T₂	995	950	1.71
28	T₂	795	760	0.50
28	T₂	795	760	0.50
28	T₂	795	760	0.50
29	T₂	652	622	0.00
29	T₂	652	622	0.00
29	T₂	652	622	0.00
30	T₂	443	423	0.04
30	T₂	443	423	0.04
30	T₂	443	423	0.04

Unscaled Zero Point Vibrational Energy (zpe) 54554.0 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 52088.2 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 MP2=FULL/3-21G

A	B	C
0.05537	0.05537	0.05537

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.897	0.897	0.897
C2	-0.897	-0.897	0.897
C3	-0.897	0.897	-0.897
C4	0.897	-0.897	-0.897
C5	0.000	0.000	1.791
C6	0.000	0.000	-1.791
C7	0.000	1.791	0.000
C8	0.000	-1.791	0.000
C9	1.791	0.000	0.000
C10	-1.791	0.000	0.000
H11	1.532	1.532	1.532
H12	-1.532	-1.532	1.532
H13	-1.532	1.532	-1.532
H14	1.532	-1.532	-1.532
H15	2.437	-0.629	0.629
H16	2.437	0.629	-0.629
H17	-2.437	-0.629	-0.629
H18	-2.437	0.629	0.629
H19	-0.629	2.437	0.629
H20	0.629	2.437	-0.629
H21	0.629	-2.437	0.629
H22	-0.629	-2.437	-0.629
H23	-0.629	0.629	2.437
H24	0.629	-0.629	2.437
H25	0.629	0.629	-2.437
H26	-0.629	-0.629	-2.437

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		2.5375	2.5375	2.5375	1.5521	2.9727	1.5521	2.9727	1.5521	2.9727	1.0988	3.4928	3.4928	3.4928	2.1847	2.1847	3.9720	3.3558	2.1847	2.1847	3.3558	3.9720	2.1847	2.1847	3.3558	3.9720
C2	2.5375		2.5375	2.5375	1.5521	2.9727	2.9727	1.5521	2.9727	1.5521	3.4928	1.0988	3.4928	3.4928	3.3558	3.9720	2.1847	2.1847	3.3558	3.9720	2.1847	2.1847	2.1847	2.1847	3.9720	3.3558
C3	2.5375	2.5375		2.5375	2.9727	1.5521	1.5521	2.9727	2.9727	1.5521	3.4928	3.4928	1.0988	3.4928	3.9720	3.3558	2.1847	2.1847	2.1847	2.1847	3.9720	3.3558	3.3558	3.9720	2.1847	2.1847
C4	2.5375	2.5375	2.5375		2.9727	1.5521	2.9727	1.5521	1.5521	2.9727	3.4928	3.4928	3.4928	1.0988	2.1847	2.1847	3.3558	3.9720	3.9720	3.3558	2.1847	2.1847	3.9720	3.3558	2.1847	2.1847
C5	1.5521	1.5521	2.9727	2.9727		3.5823	2.5331	2.5331	2.5331	2.5331	2.1814	2.1814	3.9663	3.9663	2.7723	3.4919	3.4919	2.7723	2.7723	3.4919	2.7723	3.4919	1.0996	1.0996	4.3209	4.3209
C6	2.9727	2.9727	1.5521	1.5521	3.5823		2.5331	2.5331	2.5331	2.5331	3.9663	3.9663	2.1814	2.1814	3.4919	2.7723	2.7723	3.4919	3.4919	2.7723	3.4919	2.7723	4.3209	4.3209	1.0996	1.0996
C7	1.5521	2.9727	1.5521	2.9727	2.5331	2.5331		3.5823	2.5331	2.5331	2.1814	3.9663	2.1814	3.9663	3.4919	2.7723	3.4919	2.7723	1.0996	1.0996	4.3209	4.3209	2.7723	3.4919	2.7723	3.4919
C8	2.9727	1.5521	2.9727	1.5521	2.5331	2.5331	3.5823		2.5331	2.5331	3.9663	2.1814	3.9663	2.1814	2.7723	3.4919	2.7723	3.4919	4.3209	4.3209	1.0996	1.0996	3.4919	2.7723	3.4919	2.7723
C9	1.5521	2.9727	2.9727	1.5521	2.5331	2.5331	2.5331	2.5331		3.5823	2.1814	3.9663	3.9663	2.1814	1.0996	1.0996	4.3209	4.3209	3.4919	2.7723	2.7723	3.4919	3.4919	2.7723	2.7723	3.4919
C10	2.9727	1.5521	1.5521	2.9727	2.5331	2.5331	2.5331	2.5331	3.5823		3.9663	2.1814	2.1814	3.9663	4.3209	4.3209	1.0996	1.0996	2.7723	3.4919	3.4919	2.7723	2.7723	3.4919	3.4919	2.7723
H11	1.0988	3.4928	3.4928	3.4928	2.1814	3.9663	2.1814	3.9663	2.1814	3.9663		4.3318	4.3318	4.3318	2.5106	2.5106	5.0088	4.1688	2.5106	2.5106	4.1688	5.0088	2.5106	2.5106	4.1688	5.0088
H12	3.4928	1.0988	3.4928	3.4928	2.1814	3.9663	3.9663	2.1814	3.9663	2.1814	4.3318		4.3318	4.3318	4.1688	5.0088	2.5106	2.5106	4.1688	5.0088	2.5106	2.5106	2.5106	2.5106	5.0088	4.1688
H13	3.4928	3.4928	1.0988	3.4928	3.9663	2.1814	2.1814	3.9663	3.9663	2.1814	4.3318	4.3318		4.3318	5.0088	4.1688	2.5106	2.5106	2.5106	2.5106	5.0088	4.1688	4.1688	5.0088	2.5106	2.5106
H14	3.4928	3.4928	3.4928	1.0988	3.9663	2.1814	3.9663	2.1814	2.1814	3.9663	4.3318	4.3318	4.3318		2.5106	2.5106	4.1688	5.0088	5.0088	4.1688	2.5106	2.5106	5.0088	4.1688	2.5106	2.5106
H15	2.1847	3.3558	3.9720	2.1847	2.7723	3.4919	3.4919	2.7723	1.0996	4.3209	2.5106	4.1688	5.0088	2.5106		1.7796	5.0341	5.0341	4.3365	3.7755	2.5569	3.7755	3.7755	2.5569	3.7755	4.3365
H16	2.1847	3.9720	3.3558	2.1847	3.4919	2.7723	2.7723	3.4919	1.0996	4.3209	2.5106	5.0088	4.1688	2.5106	1.7796		5.0341	5.0341	3.7755	2.5569	3.7755	4.3365	4.3365	3.7755	2.5569	3.7755
H17	3.9720	2.1847	2.1847	3.3558	3.4919	2.7723	3.4919	2.7723	4.3209	1.0996	5.0088	2.5106	2.5106	4.1688	5.0341	5.0341		1.7796	3.7755	4.3365	3.7755	2.5569	3.7755	4.3365	3.7755	2.5569
H18	3.3558	2.1847	2.1847	3.9720	2.7723	3.4919	2.7723	3.4919	4.3209	1.0996	4.1688	2.5106	2.5106	5.0088	5.0341	5.0341	1.7796		2.5569	3.7755	4.3365	3.7755	2.5569	3.7755	4.3365	3.7755
H19	2.1847	3.3558	2.1847	3.9720	2.7723	3.4919	1.0996	4.3209	3.4919	2.7723	2.5106	4.1688	2.5106	5.0088	4.3365	3.7755	3.7755	2.5569		1.7796	5.0341	5.0341	2.5569	3.7755	3.7755	4.3365
H20	2.1847	3.9720	2.1847	3.3558	3.4919	2.7723	1.0996	4.3209	2.7723	3.4919	2.5106	5.0088	2.5106	4.1688	3.7755	2.5569	4.3365	3.7755	1.7796		5.0341	5.0341	3.7755	4.3365	2.5569	3.7755
H21	3.3558	2.1847	3.9720	2.1847	2.7723	3.4919	4.3209	1.0996	2.7723	3.4919	4.1688	2.5106	5.0088	2.5106	2.5569	3.7755	3.7755	4.3365	5.0341	5.0341		1.7796	3.7755	2.5569	4.3365	3.7755
H22	3.9720	2.1847	3.3558	2.1847	3.4919	2.7723	4.3209	1.0996	3.4919	2.7723	5.0088	2.5106	4.1688	2.5106	3.7755	4.3365	2.5569	3.7755	5.0341	5.0341	1.7796		4.3365	3.7755	3.7755	2.5569
H23	2.1847	2.1847	3.3558	3.9720	1.0996	4.3209	2.7723	3.4919	3.4919	2.7723	2.5106	2.5106	4.1688	5.0088	3.7755	4.3365	3.7755	2.5569	2.5569	3.7755	3.7755	4.3365		1.7796	5.0341	5.0341
H24	2.1847	2.1847	3.9720	3.3558	1.0996	4.3209	3.4919	2.7723	2.7723	3.4919	2.5106	2.5106	5.0088	4.1688	2.5569	3.7755	4.3365	3.7755	3.7755	4.3365	2.5569	3.7755	1.7796		5.0341	5.0341
H25	3.3558	3.9720	2.1847	2.1847	4.3209	1.0996	2.7723	3.4919	2.7723	3.4919	4.1688	5.0088	2.5106	2.5106	3.7755	2.5569	3.7755	4.3365	3.7755	2.5569	4.3365	3.7755	5.0341	5.0341		1.7796
H26	3.9720	3.3558	2.1847	2.1847	4.3209	1.0996	3.4919	2.7723	3.4919	2.7723	5.0088	4.1688	2.5106	2.5106	4.3365	3.7755	2.5569	3.7755	4.3365	3.7755	3.7755	2.5569	5.0341	5.0341	1.7796

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.660	C1	C5	H23	109.780
C1	C5	H24	109.780	C1	C7	C3	109.660
C1	C7	H19	109.780	C1	C7	H20	109.780
C1	C9	C4	109.660	C1	C9	H15	109.780
C1	C9	H16	109.780	C2	C5	H23	109.780
C2	C5	H24	109.780	C2	C8	C4	109.660
C2	C8	H21	109.780	C2	C8	H22	109.780
C2	C10	C3	109.660	C2	C10	H17	109.780
C2	C10	H18	109.780	C3	C6	C4	109.660
C3	C6	H25	109.780	C3	C6	H26	109.780
C3	C7	H19	109.780	C3	C7	H20	109.780
C3	C10	H17	109.780	C3	C10	H18	109.780
C4	C6	H25	109.780	C4	C6	H26	109.780
C4	C8	H21	109.780	C4	C8	H22	109.780
C4	C9	H15	109.780	C4	C9	H16	109.780
C5	C1	C7	109.377	C5	C1	C9	109.377
C5	C1	H11	109.566	C5	C2	C8	109.377
C5	C2	C10	109.377	C5	C2	H12	109.566
C6	C3	C7	109.377	C6	C3	C10	109.377
C6	C3	H13	109.566	C6	C4	C8	109.377
C6	C4	C9	109.377	C6	C4	H14	109.566
C7	C1	C9	109.377	C7	C1	H11	109.566
C7	C3	C10	109.377	C7	C3	H13	109.566
C8	C2	C10	109.377	C8	C2	H12	109.566
C8	C4	C9	109.377	C8	C4	H14	109.566
C9	C1	H11	109.566	C9	C4	H14	109.566
C10	C2	H12	109.566	C10	C3	H13	109.566
H15	C9	H16	108.037	H17	C10	H18	108.037
H19	C7	H20	108.037	H21	C8	H22	108.037
H23	C5	H24	108.037	H25	C6	H26	108.037

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: MP2=FULL/3-21G

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: MP2=FULL/3-21G

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)