CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-390.773029
Energy at 298.15K	-390.794267
Nuclear repulsion energy	599.997096

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3064	2939	0.00
2	A₁	3029	2906	0.00
3	A₁	1522	1460	0.00
4	A₁	1065	1022	0.00
5	A₁	772	740	0.00
6	A₂	1137	1090	0.00
7	E	3034	2910	0.00
7	E	3034	2910	0.00
8	E	1486	1425	0.00
8	E	1486	1425	0.00
9	E	1420	1362	0.00
9	E	1420	1362	0.00
10	E	1245	1194	0.00
10	E	1245	1194	0.00
11	E	941	902	0.00
11	E	941	902	0.00
12	E	418	401	0.00
12	E	418	401	0.00
13	T₁	3073	2948	0.00
13	T₁	3073	2948	0.00
13	T₁	3073	2948	0.00
14	T₁	1357	1302	0.00
14	T₁	1357	1302	0.00
14	T₁	1357	1302	0.00
15	T₁	1333	1279	0.00
15	T₁	1333	1279	0.00
15	T₁	1333	1279	0.00
16	T₁	1132	1086	0.00
16	T₁	1132	1086	0.00
16	T₁	1132	1086	0.00
17	T₁	1077	1033	0.00
17	T₁	1077	1033	0.00
17	T₁	1077	1033	0.00
18	T₁	908	871	0.00
18	T₁	908	871	0.00
18	T₁	908	871	0.00
19	T₁	346	332	0.00
19	T₁	346	332	0.00
19	T₁	346	332	0.00
20	T₂	3077	2951	78.77
20	T₂	3077	2951	78.77
20	T₂	3077	2951	78.77
21	T₂	3055	2930	137.11
21	T₂	3055	2930	137.11
21	T₂	3055	2930	137.11
22	T₂	3032	2909	31.38
22	T₂	3032	2909	31.38
22	T₂	3032	2909	31.38
23	T₂	1500	1438	11.48
23	T₂	1500	1438	11.48
23	T₂	1500	1438	11.48
24	T₂	1396	1339	0.99
24	T₂	1396	1339	0.99
24	T₂	1396	1339	0.99
25	T₂	1355	1300	0.12
25	T₂	1355	1300	0.12
25	T₂	1355	1300	0.12
26	T₂	1130	1084	3.29
26	T₂	1130	1084	3.29
26	T₂	1130	1084	3.29
27	T₂	996	956	1.58
27	T₂	996	956	1.58
27	T₂	996	956	1.58
28	T₂	836	802	0.72
28	T₂	836	802	0.72
28	T₂	836	802	0.72
29	T₂	662	635	0.00
29	T₂	662	635	0.00
29	T₂	662	635	0.00
30	T₂	458	439	0.06
30	T₂	458	439	0.06
30	T₂	458	439	0.06

Unscaled Zero Point Vibrational Energy (zpe) 53919.8 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 51719.8 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/cc-pVTZ

A	B	C
0.05685	0.05685	0.05685

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.885	0.885	0.885
C2	-0.885	-0.885	0.885
C3	-0.885	0.885	-0.885
C4	0.885	-0.885	-0.885
C5	0.000	0.000	1.765
C6	0.000	0.000	-1.765
C7	0.000	1.765	0.000
C8	0.000	-1.765	0.000
C9	1.765	0.000	0.000
C10	-1.765	0.000	0.000
H11	1.516	1.516	1.516
H12	-1.516	-1.516	1.516
H13	-1.516	1.516	-1.516
H14	1.516	-1.516	-1.516
H15	2.416	-0.621	0.621
H16	2.416	0.621	-0.621
H17	-2.416	-0.621	-0.621
H18	-2.416	0.621	0.621
H19	-0.621	2.416	0.621
H20	0.621	2.416	-0.621
H21	0.621	-2.416	0.621
H22	-0.621	-2.416	-0.621
H23	-0.621	0.621	2.416
H24	0.621	-0.621	2.416
H25	0.621	0.621	-2.416
H26	-0.621	-0.621	-2.416

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		2.5021	2.5021	2.5021	1.5300	2.9304	1.5300	2.9304	1.5300	2.9304	1.0929	3.4526	3.4526	3.4526	2.1641	2.1641	3.9284	3.3218	2.1641	2.1641	3.3218	3.9284	2.1641	2.1641	3.3218	3.9284
C2	2.5021		2.5021	2.5021	1.5300	2.9304	2.9304	1.5300	2.9304	1.5300	3.4526	1.0929	3.4526	3.4526	3.3218	3.9284	2.1641	2.1641	3.3218	3.9284	2.1641	2.1641	2.1641	2.1641	3.9284	3.3218
C3	2.5021	2.5021		2.5021	2.9304	1.5300	1.5300	2.9304	2.9304	1.5300	3.4526	3.4526	1.0929	3.4526	3.9284	3.3218	2.1641	2.1641	2.1641	2.1641	3.9284	3.3218	3.3218	3.9284	2.1641	2.1641
C4	2.5021	2.5021	2.5021		2.9304	1.5300	2.9304	1.5300	1.5300	2.9304	3.4526	3.4526	3.4526	1.0929	2.1641	2.1641	3.3218	3.9284	3.9284	3.3218	2.1641	2.1641	3.9284	3.3218	2.1641	2.1641
C5	1.5300	1.5300	2.9304	2.9304		3.5306	2.4965	2.4965	2.4965	2.4965	2.1579	2.1579	3.9190	3.9190	2.7446	3.4526	3.4526	2.7446	2.7446	3.4526	2.7446	3.4526	1.0936	1.0936	4.2729	4.2729
C6	2.9304	2.9304	1.5300	1.5300	3.5306		2.4965	2.4965	2.4965	2.4965	3.9190	3.9190	2.1579	2.1579	3.4526	2.7446	2.7446	3.4526	3.4526	2.7446	3.4526	2.7446	4.2729	4.2729	1.0936	1.0936
C7	1.5300	2.9304	1.5300	2.9304	2.4965	2.4965		3.5306	2.4965	2.4965	2.1579	3.9190	2.1579	3.9190	3.4526	2.7446	3.4526	2.7446	1.0936	1.0936	4.2729	4.2729	2.7446	3.4526	2.7446	3.4526
C8	2.9304	1.5300	2.9304	1.5300	2.4965	2.4965	3.5306		2.4965	2.4965	3.9190	2.1579	3.9190	2.1579	2.7446	3.4526	2.7446	3.4526	4.2729	4.2729	1.0936	1.0936	3.4526	2.7446	3.4526	2.7446
C9	1.5300	2.9304	2.9304	1.5300	2.4965	2.4965	2.4965	2.4965		3.5306	2.1579	3.9190	3.9190	2.1579	1.0936	1.0936	4.2729	4.2729	3.4526	2.7446	2.7446	3.4526	3.4526	2.7446	2.7446	3.4526
C10	2.9304	1.5300	1.5300	2.9304	2.4965	2.4965	2.4965	2.4965	3.5306		3.9190	2.1579	2.1579	3.9190	4.2729	4.2729	1.0936	1.0936	2.7446	3.4526	3.4526	2.7446	2.7446	3.4526	3.4526	2.7446
H11	1.0929	3.4526	3.4526	3.4526	2.1579	3.9190	2.1579	3.9190	2.1579	3.9190		4.2868	4.2868	4.2868	2.4855	2.4855	4.9591	4.1301	2.4855	2.4855	4.1301	4.9591	2.4855	2.4855	4.1301	4.9591
H12	3.4526	1.0929	3.4526	3.4526	2.1579	3.9190	3.9190	2.1579	3.9190	2.1579	4.2868		4.2868	4.2868	4.1301	4.9591	2.4855	2.4855	4.1301	4.9591	2.4855	2.4855	2.4855	2.4855	4.9591	4.1301
H13	3.4526	3.4526	1.0929	3.4526	3.9190	2.1579	2.1579	3.9190	3.9190	2.1579	4.2868	4.2868		4.2868	4.9591	4.1301	2.4855	2.4855	2.4855	2.4855	4.9591	4.1301	4.1301	4.9591	2.4855	2.4855
H14	3.4526	3.4526	3.4526	1.0929	3.9190	2.1579	3.9190	2.1579	2.1579	3.9190	4.2868	4.2868	4.2868		2.4855	2.4855	4.1301	4.9591	4.9591	4.1301	2.4855	2.4855	4.9591	4.1301	2.4855	2.4855
H15	2.1641	3.3218	3.9284	2.1641	2.7446	3.4526	3.4526	2.7446	1.0936	4.2729	2.4855	4.1301	4.9591	2.4855		1.7576	4.9897	4.9897	4.2958	3.7407	2.5382	3.7407	3.7407	2.5382	3.7407	4.2958
H16	2.1641	3.9284	3.3218	2.1641	3.4526	2.7446	2.7446	3.4526	1.0936	4.2729	2.4855	4.9591	4.1301	2.4855	1.7576		4.9897	4.9897	3.7407	2.5382	3.7407	4.2958	4.2958	3.7407	2.5382	3.7407
H17	3.9284	2.1641	2.1641	3.3218	3.4526	2.7446	3.4526	2.7446	4.2729	1.0936	4.9591	2.4855	2.4855	4.1301	4.9897	4.9897		1.7576	3.7407	4.2958	3.7407	2.5382	3.7407	4.2958	3.7407	2.5382
H18	3.3218	2.1641	2.1641	3.9284	2.7446	3.4526	2.7446	3.4526	4.2729	1.0936	4.1301	2.4855	2.4855	4.9591	4.9897	4.9897	1.7576		2.5382	3.7407	4.2958	3.7407	2.5382	3.7407	4.2958	3.7407
H19	2.1641	3.3218	2.1641	3.9284	2.7446	3.4526	1.0936	4.2729	3.4526	2.7446	2.4855	4.1301	2.4855	4.9591	4.2958	3.7407	3.7407	2.5382		1.7576	4.9897	4.9897	2.5382	3.7407	3.7407	4.2958
H20	2.1641	3.9284	2.1641	3.3218	3.4526	2.7446	1.0936	4.2729	2.7446	3.4526	2.4855	4.9591	2.4855	4.1301	3.7407	2.5382	4.2958	3.7407	1.7576		4.9897	4.9897	3.7407	4.2958	2.5382	3.7407
H21	3.3218	2.1641	3.9284	2.1641	2.7446	3.4526	4.2729	1.0936	2.7446	3.4526	4.1301	2.4855	4.9591	2.4855	2.5382	3.7407	3.7407	4.2958	4.9897	4.9897		1.7576	3.7407	2.5382	4.2958	3.7407
H22	3.9284	2.1641	3.3218	2.1641	3.4526	2.7446	4.2729	1.0936	3.4526	2.7446	4.9591	2.4855	4.1301	2.4855	3.7407	4.2958	2.5382	3.7407	4.9897	4.9897	1.7576		4.2958	3.7407	3.7407	2.5382
H23	2.1641	2.1641	3.3218	3.9284	1.0936	4.2729	2.7446	3.4526	3.4526	2.7446	2.4855	2.4855	4.1301	4.9591	3.7407	4.2958	3.7407	2.5382	2.5382	3.7407	3.7407	4.2958		1.7576	4.9897	4.9897
H24	2.1641	2.1641	3.9284	3.3218	1.0936	4.2729	3.4526	2.7446	2.7446	3.4526	2.4855	2.4855	4.9591	4.1301	2.5382	3.7407	4.2958	3.7407	3.7407	4.2958	2.5382	3.7407	1.7576		4.9897	4.9897
H25	3.3218	3.9284	2.1641	2.1641	4.2729	1.0936	2.7446	3.4526	2.7446	3.4526	4.1301	4.9591	2.4855	2.4855	3.7407	2.5382	3.7407	4.2958	3.7407	2.5382	4.2958	3.7407	4.9897	4.9897		1.7576
H26	3.9284	3.3218	2.1641	2.1641	4.2729	1.0936	3.4526	2.7446	3.4526	2.7446	4.9591	4.1301	2.4855	2.4855	4.2958	3.7407	2.5382	3.7407	4.2958	3.7407	3.7407	2.5382	4.9897	4.9897	1.7576

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.713	C1	C5	H23	110.035
C1	C5	H24	110.035	C1	C7	C3	109.713
C1	C7	H19	110.035	C1	C7	H20	110.035
C1	C9	C4	109.713	C1	C9	H15	110.035
C1	C9	H16	110.035	C2	C5	H23	110.035
C2	C5	H24	110.035	C2	C8	C4	109.713
C2	C8	H21	110.035	C2	C8	H22	110.035
C2	C10	C3	109.713	C2	C10	H17	110.035
C2	C10	H18	110.035	C3	C6	C4	109.713
C3	C6	H25	110.035	C3	C6	H26	110.035
C3	C7	H19	110.035	C3	C7	H20	110.035
C3	C10	H17	110.035	C3	C10	H18	110.035
C4	C6	H25	110.035	C4	C6	H26	110.035
C4	C8	H21	110.035	C4	C8	H22	110.035
C4	C9	H15	110.035	C4	C9	H16	110.035
C5	C1	C7	109.350	C5	C1	C9	109.350
C5	C1	H11	109.592	C5	C2	C8	109.350
C5	C2	C10	109.350	C5	C2	H12	109.592
C6	C3	C7	109.350	C6	C3	C10	109.350
C6	C3	H13	109.592	C6	C4	C8	109.350
C6	C4	C9	109.350	C6	C4	H14	109.592
C7	C1	C9	109.350	C7	C1	H11	109.592
C7	C3	C10	109.350	C7	C3	H13	109.592
C8	C2	C10	109.350	C8	C2	H12	109.592
C8	C4	C9	109.350	C8	C4	H14	109.592
C9	C1	H11	109.592	C9	C4	H14	109.592
C10	C2	H12	109.592	C10	C3	H13	109.592
H15	C9	H16	106.951	H17	C10	H18	106.951
H19	C7	H20	106.951	H21	C8	H22	106.951
H23	C5	H24	106.951	H25	C6	H26	106.951

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.049
2	C	-0.049
3	C	-0.049
4	C	-0.049
5	C	-0.162
6	C	-0.162
7	C	-0.162
8	C	-0.162
9	C	-0.162
10	C	-0.162
11	H	0.070
12	H	0.070
13	H	0.070
14	H	0.070
15	H	0.074
16	H	0.074
17	H	0.074
18	H	0.074
19	H	0.074
20	H	0.074
21	H	0.074
22	H	0.074
23	H	0.074
24	H	0.074
25	H	0.074
26	H	0.074

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	-63.271	0.000	0.000
y	0.000	-63.271	0.000
z	0.000	0.000	-63.271

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	15.306	0.000	0.000
y	0.000	15.306	0.000
z	0.000	0.000	15.306

<r²> (average value of r²) Å²

<r²>	314.942
(<r²>)^1/2	17.747

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)