CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-388.553569
Energy at 298.15K	-388.574910
Nuclear repulsion energy	596.666097

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	2951	0.00
2	A₁	3051	2913	0.00
3	A₁	1572	1501	0.00
4	A₁	1073	1024	0.00
5	A₁	771	736	0.00
6	A₂	1190	1136	0.00
7	E	3056	2918	0.00
7	E	3056	2918	0.00
8	E	1537	1467	0.00
8	E	1537	1467	0.00
9	E	1442	1376	0.00
9	E	1442	1376	0.00
10	E	1287	1229	0.00
10	E	1287	1229	0.00
11	E	950	907	0.00
11	E	950	907	0.00
12	E	426	407	0.00
12	E	426	407	0.00
13	T₁	3101	2960	0.00
13	T₁	3101	2960	0.00
13	T₁	3101	2960	0.00
14	T₁	1404	1341	0.00
14	T₁	1404	1341	0.00
14	T₁	1404	1341	0.00
15	T₁	1357	1295	0.00
15	T₁	1357	1295	0.00
15	T₁	1357	1295	0.00
16	T₁	1174	1121	0.00
16	T₁	1174	1121	0.00
16	T₁	1174	1121	0.00
17	T₁	1097	1047	0.00
17	T₁	1097	1047	0.00
17	T₁	1097	1047	0.00
18	T₁	925	883	0.00
18	T₁	925	883	0.00
18	T₁	925	883	0.00
19	T₁	351	335	0.00
19	T₁	351	335	0.00
19	T₁	351	335	0.00
20	T₂	3106	2965	57.74
20	T₂	3106	2965	57.74
20	T₂	3106	2965	57.74
21	T₂	3082	2942	104.37
21	T₂	3082	2942	104.37
21	T₂	3082	2942	104.37
22	T₂	3055	2916	27.81
22	T₂	3055	2916	27.81
22	T₂	3055	2916	27.81
23	T₂	1550	1479	17.74
23	T₂	1550	1479	17.74
23	T₂	1550	1479	17.74
24	T₂	1428	1363	3.11
24	T₂	1428	1363	3.11
24	T₂	1428	1363	3.11
25	T₂	1361	1299	0.39
25	T₂	1361	1299	0.39
25	T₂	1361	1299	0.39
26	T₂	1154	1102	4.47
26	T₂	1154	1102	4.47
26	T₂	1154	1102	4.47
27	T₂	1013	967	2.61
27	T₂	1013	967	2.61
27	T₂	1013	967	2.61
28	T₂	839	800	1.02
28	T₂	839	800	1.02
28	T₂	839	800	1.02
29	T₂	667	637	0.00
29	T₂	667	637	0.00
29	T₂	667	637	0.00
30	T₂	463	442	0.01
30	T₂	463	442	0.01
30	T₂	463	442	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54759.5 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 52273.4 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 mPW1PW91/3-21G

A	B	C
0.05621	0.05621	0.05621

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

Geometric Data calculated at mPW1PW91/3-21G

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	1.776
C6	0.000	0.000	-1.776
C7	0.000	1.776	0.000
C8	0.000	-1.776	0.000
C9	1.776	0.000	0.000
C10	-1.776	0.000	0.000
H11	1.524	1.524	1.524
H12	-1.524	-1.524	1.524
H13	-1.524	1.524	-1.524
H14	1.524	-1.524	-1.524
H15	2.423	-0.628	0.628
H16	2.423	0.628	-0.628
H17	-2.423	-0.628	-0.628
H18	-2.423	0.628	0.628
H19	-0.628	2.423	0.628
H20	0.628	2.423	-0.628
H21	0.628	-2.423	0.628
H22	-0.628	-2.423	-0.628
H23	-0.628	0.628	2.423
H24	0.628	-0.628	2.423
H25	0.628	0.628	-2.423
H26	-0.628	-0.628	-2.423

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		2.5177	2.5177	2.5177	1.5395	2.9487	1.5395	2.9487	1.5395	2.9487	1.0974	3.4721	3.4721	3.4721	2.1730	2.1730	3.9477	3.3336	2.1730	2.1730	3.3336	3.9477	2.1730	2.1730	3.3336	3.9477
C2	2.5177		2.5177	2.5177	1.5395	2.9487	2.9487	1.5395	2.9487	1.5395	3.4721	1.0974	3.4721	3.4721	3.3336	3.9477	2.1730	2.1730	3.3336	3.9477	2.1730	2.1730	2.1730	2.1730	3.9477	3.3336
C3	2.5177	2.5177		2.5177	2.9487	1.5395	1.5395	2.9487	2.9487	1.5395	3.4721	3.4721	1.0974	3.4721	3.9477	3.3336	2.1730	2.1730	2.1730	2.1730	3.9477	3.3336	3.3336	3.9477	2.1730	2.1730
C4	2.5177	2.5177	2.5177		2.9487	1.5395	2.9487	1.5395	1.5395	2.9487	3.4721	3.4721	3.4721	1.0974	2.1730	2.1730	3.3336	3.9477	3.9477	3.3336	2.1730	2.1730	3.9477	3.3336	2.1730	2.1730
C5	1.5395	1.5395	2.9487	2.9487		3.5527	2.5121	2.5121	2.5121	2.5121	2.1697	2.1697	3.9413	3.9413	2.7538	3.4705	3.4705	2.7538	2.7538	3.4705	2.7538	3.4705	1.0983	1.0983	4.2920	4.2920
C6	2.9487	2.9487	1.5395	1.5395	3.5527		2.5121	2.5121	2.5121	2.5121	3.9413	3.9413	2.1697	2.1697	3.4705	2.7538	2.7538	3.4705	3.4705	2.7538	3.4705	2.7538	4.2920	4.2920	1.0983	1.0983
C7	1.5395	2.9487	1.5395	2.9487	2.5121	2.5121		3.5527	2.5121	2.5121	2.1697	3.9413	2.1697	3.9413	3.4705	2.7538	3.4705	2.7538	1.0983	1.0983	4.2920	4.2920	2.7538	3.4705	2.7538	3.4705
C8	2.9487	1.5395	2.9487	1.5395	2.5121	2.5121	3.5527		2.5121	2.5121	3.9413	2.1697	3.9413	2.1697	2.7538	3.4705	2.7538	3.4705	4.2920	4.2920	1.0983	1.0983	3.4705	2.7538	3.4705	2.7538
C9	1.5395	2.9487	2.9487	1.5395	2.5121	2.5121	2.5121	2.5121		3.5527	2.1697	3.9413	3.9413	2.1697	1.0983	1.0983	4.2920	4.2920	3.4705	2.7538	2.7538	3.4705	3.4705	2.7538	2.7538	3.4705
C10	2.9487	1.5395	1.5395	2.9487	2.5121	2.5121	2.5121	2.5121	3.5527		3.9413	2.1697	2.1697	3.9413	4.2920	4.2920	1.0983	1.0983	2.7538	3.4705	3.4705	2.7538	2.7538	3.4705	3.4705	2.7538
H11	1.0974	3.4721	3.4721	3.4721	2.1697	3.9413	2.1697	3.9413	2.1697	3.9413		4.3098	4.3098	4.3098	2.4980	2.4980	4.9833	4.1449	2.4980	2.4980	4.1449	4.9833	2.4980	2.4980	4.1449	4.9833
H12	3.4721	1.0974	3.4721	3.4721	2.1697	3.9413	3.9413	2.1697	3.9413	2.1697	4.3098		4.3098	4.3098	4.1449	4.9833	2.4980	2.4980	4.1449	4.9833	2.4980	2.4980	2.4980	2.4980	4.9833	4.1449
H13	3.4721	3.4721	1.0974	3.4721	3.9413	2.1697	2.1697	3.9413	3.9413	2.1697	4.3098	4.3098		4.3098	4.9833	4.1449	2.4980	2.4980	2.4980	2.4980	4.9833	4.1449	4.1449	4.9833	2.4980	2.4980
H14	3.4721	3.4721	3.4721	1.0974	3.9413	2.1697	3.9413	2.1697	2.1697	3.9413	4.3098	4.3098	4.3098		2.4980	2.4980	4.1449	4.9833	4.9833	4.1449	2.4980	2.4980	4.9833	4.1449	2.4980	2.4980
H15	2.1730	3.3336	3.9477	2.1730	2.7538	3.4705	3.4705	2.7538	1.0983	4.2920	2.4980	4.1449	4.9833	2.4980		1.7757	5.0056	5.0056	4.3142	3.7556	2.5385	3.7556	3.7556	2.5385	3.7556	4.3142
H16	2.1730	3.9477	3.3336	2.1730	3.4705	2.7538	2.7538	3.4705	1.0983	4.2920	2.4980	4.9833	4.1449	2.4980	1.7757		5.0056	5.0056	3.7556	2.5385	3.7556	4.3142	4.3142	3.7556	2.5385	3.7556
H17	3.9477	2.1730	2.1730	3.3336	3.4705	2.7538	3.4705	2.7538	4.2920	1.0983	4.9833	2.4980	2.4980	4.1449	5.0056	5.0056		1.7757	3.7556	4.3142	3.7556	2.5385	3.7556	4.3142	3.7556	2.5385
H18	3.3336	2.1730	2.1730	3.9477	2.7538	3.4705	2.7538	3.4705	4.2920	1.0983	4.1449	2.4980	2.4980	4.9833	5.0056	5.0056	1.7757		2.5385	3.7556	4.3142	3.7556	2.5385	3.7556	4.3142	3.7556
H19	2.1730	3.3336	2.1730	3.9477	2.7538	3.4705	1.0983	4.2920	3.4705	2.7538	2.4980	4.1449	2.4980	4.9833	4.3142	3.7556	3.7556	2.5385		1.7757	5.0056	5.0056	2.5385	3.7556	3.7556	4.3142
H20	2.1730	3.9477	2.1730	3.3336	3.4705	2.7538	1.0983	4.2920	2.7538	3.4705	2.4980	4.9833	2.4980	4.1449	3.7556	2.5385	4.3142	3.7556	1.7757		5.0056	5.0056	3.7556	4.3142	2.5385	3.7556
H21	3.3336	2.1730	3.9477	2.1730	2.7538	3.4705	4.2920	1.0983	2.7538	3.4705	4.1449	2.4980	4.9833	2.4980	2.5385	3.7556	3.7556	4.3142	5.0056	5.0056		1.7757	3.7556	2.5385	4.3142	3.7556
H22	3.9477	2.1730	3.3336	2.1730	3.4705	2.7538	4.2920	1.0983	3.4705	2.7538	4.9833	2.4980	4.1449	2.4980	3.7556	4.3142	2.5385	3.7556	5.0056	5.0056	1.7757		4.3142	3.7556	3.7556	2.5385
H23	2.1730	2.1730	3.3336	3.9477	1.0983	4.2920	2.7538	3.4705	3.4705	2.7538	2.4980	2.4980	4.1449	4.9833	3.7556	4.3142	3.7556	2.5385	2.5385	3.7556	3.7556	4.3142		1.7757	5.0056	5.0056
H24	2.1730	2.1730	3.9477	3.3336	1.0983	4.2920	3.4705	2.7538	2.7538	3.4705	2.4980	2.4980	4.9833	4.1449	2.5385	3.7556	4.3142	3.7556	3.7556	4.3142	2.5385	3.7556	1.7757		5.0056	5.0056
H25	3.3336	3.9477	2.1730	2.1730	4.2920	1.0983	2.7538	3.4705	2.7538	3.4705	4.1449	4.9833	2.4980	2.4980	3.7556	2.5385	3.7556	4.3142	3.7556	2.5385	4.3142	3.7556	5.0056	5.0056		1.7757
H26	3.9477	3.3336	2.1730	2.1730	4.2920	1.0983	3.4705	2.7538	3.4705	2.7538	4.9833	4.1449	2.4980	2.4980	4.3142	3.7556	2.5385	3.7556	4.3142	3.7556	3.7556	2.5385	5.0056	5.0056	1.7757

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.711	C1	C5	H23	109.805
C1	C5	H24	109.805	C1	C7	C3	109.711
C1	C7	H19	109.805	C1	C7	H20	109.805
C1	C9	C4	109.711	C1	C9	H15	109.805
C1	C9	H16	109.805	C2	C5	H23	109.805
C2	C5	H24	109.805	C2	C8	C4	109.711
C2	C8	H21	109.805	C2	C8	H22	109.805
C2	C10	C3	109.711	C2	C10	H17	109.805
C2	C10	H18	109.805	C3	C6	C4	109.711
C3	C6	H25	109.805	C3	C6	H26	109.805
C3	C7	H19	109.805	C3	C7	H20	109.805
C3	C10	H17	109.805	C3	C10	H18	109.805
C4	C6	H25	109.805	C4	C6	H26	109.805
C4	C8	H21	109.805	C4	C8	H22	109.805
C4	C9	H15	109.805	C4	C9	H16	109.805
C5	C1	C7	109.351	C5	C1	C9	109.351
C5	C1	H11	109.591	C5	C2	C8	109.351
C5	C2	C10	109.351	C5	C2	H12	109.591
C6	C3	C7	109.351	C6	C3	C10	109.351
C6	C3	H13	109.591	C6	C4	C8	109.351
C6	C4	C9	109.351	C6	C4	H14	109.591
C7	C1	C9	109.351	C7	C1	H11	109.591
C7	C3	C10	109.351	C7	C3	H13	109.591
C8	C2	C10	109.351	C8	C2	H12	109.591
C8	C4	C9	109.351	C8	C4	H14	109.591
C9	C1	H11	109.591	C9	C4	H14	109.591
C10	C2	H12	109.591	C10	C3	H13	109.591
H15	C9	H16	107.883	H17	C10	H18	107.883
H19	C7	H20	107.883	H21	C8	H22	107.883
H23	C5	H24	107.883	H25	C6	H26	107.883

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.275
2	C	-0.275
3	C	-0.275
4	C	-0.275
5	C	-0.372
6	C	-0.372
7	C	-0.372
8	C	-0.372
9	C	-0.372
10	C	-0.372
11	H	0.214
12	H	0.214
13	H	0.214
14	H	0.214
15	H	0.206
16	H	0.206
17	H	0.206
18	H	0.206
19	H	0.206
20	H	0.206
21	H	0.206
22	H	0.206
23	H	0.206
24	H	0.206
25	H	0.206
26	H	0.206

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	-62.894	0.000	0.000
y	0.000	-62.894	0.000
z	0.000	0.000	-62.894

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	13.224	0.000	0.000
y	0.000	13.224	0.000
z	0.000	0.000	13.224

<r²> (average value of r²) Å²

<r²>	317.685
(<r²>)^1/2	17.824

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: mPW1PW91/3-21G

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)