CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-390.722078
Energy at 298.15K	-390.743280
Nuclear repulsion energy	598.709323

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	2931	0.00
2	A₁	3033	2895	0.00
3	A₁	1539	1469	0.00
4	A₁	1063	1015	0.00
5	A₁	773	738	0.00
6	A₂	1145	1092	0.00
7	E	3037	2898	0.00
7	E	3037	2898	0.00
8	E	1499	1431	0.00
8	E	1499	1431	0.00
9	E	1427	1361	0.00
9	E	1427	1361	0.00
10	E	1253	1196	0.00
10	E	1253	1196	0.00
11	E	942	899	0.00
11	E	942	899	0.00
12	E	417	398	0.00
12	E	417	398	0.00
13	T₁	3076	2936	0.00
13	T₁	3076	2936	0.00
13	T₁	3076	2936	0.00
14	T₁	1362	1299	0.00
14	T₁	1362	1299	0.00
14	T₁	1362	1299	0.00
15	T₁	1343	1282	0.00
15	T₁	1343	1282	0.00
15	T₁	1343	1282	0.00
16	T₁	1138	1086	0.00
16	T₁	1138	1086	0.00
16	T₁	1138	1086	0.00
17	T₁	1080	1031	0.00
17	T₁	1080	1031	0.00
17	T₁	1080	1031	0.00
18	T₁	910	868	0.00
18	T₁	910	868	0.00
18	T₁	910	868	0.00
19	T₁	346	330	0.00
19	T₁	346	330	0.00
19	T₁	346	330	0.00
20	T₂	3081	2940	93.91
20	T₂	3081	2940	93.91
20	T₂	3081	2940	93.91
21	T₂	3060	2920	155.38
21	T₂	3060	2920	155.38
21	T₂	3060	2920	155.38
22	T₂	3035	2897	35.73
22	T₂	3035	2897	35.73
22	T₂	3035	2897	35.73
23	T₂	1514	1445	13.34
23	T₂	1514	1445	13.34
23	T₂	1514	1445	13.34
24	T₂	1402	1338	1.15
24	T₂	1402	1338	1.15
24	T₂	1402	1338	1.15
25	T₂	1362	1300	0.10
25	T₂	1362	1300	0.10
25	T₂	1362	1300	0.10
26	T₂	1133	1081	3.84
26	T₂	1133	1081	3.84
26	T₂	1133	1081	3.84
27	T₂	997	952	2.19
27	T₂	997	952	2.19
27	T₂	997	952	2.19
28	T₂	836	798	0.80
28	T₂	836	798	0.80
28	T₂	836	798	0.80
29	T₂	662	632	0.01
29	T₂	662	632	0.01
29	T₂	662	632	0.01
30	T₂	461	440	0.06
30	T₂	461	440	0.06
30	T₂	461	440	0.06

Unscaled Zero Point Vibrational Energy (zpe) 54080.3 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 51614.2 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 mPW1PW91/6-311G*

A	B	C
0.05661	0.05661	0.05661

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.887	0.887	0.887
C2	-0.887	-0.887	0.887
C3	-0.887	0.887	-0.887
C4	0.887	-0.887	-0.887
C5	0.000	0.000	1.769
C6	0.000	0.000	-1.769
C7	0.000	1.769	0.000
C8	0.000	-1.769	0.000
C9	1.769	0.000	0.000
C10	-1.769	0.000	0.000
H11	1.519	1.519	1.519
H12	-1.519	-1.519	1.519
H13	-1.519	1.519	-1.519
H14	1.519	-1.519	-1.519
H15	2.423	-0.622	0.622
H16	2.423	0.622	-0.622
H17	-2.423	-0.622	-0.622
H18	-2.423	0.622	0.622
H19	-0.622	2.423	0.622
H20	0.622	2.423	-0.622
H21	0.622	-2.423	0.622
H22	-0.622	-2.423	-0.622
H23	-0.622	0.622	2.423
H24	0.622	-0.622	2.423
H25	0.622	0.622	-2.423
H26	-0.622	-0.622	-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		2.5079	2.5079	2.5079	1.5331	2.9365	1.5331	2.9365	1.5331	2.9365	1.0956	3.4607	3.4607	3.4607	2.1692	2.1692	3.9376	3.3307	2.1692	2.1692	3.3307	3.9376	2.1692	2.1692	3.3307	3.9376
C2	2.5079		2.5079	2.5079	1.5331	2.9365	2.9365	1.5331	2.9365	1.5331	3.4607	1.0956	3.4607	3.4607	3.3307	3.9376	2.1692	2.1692	3.3307	3.9376	2.1692	2.1692	2.1692	2.1692	3.9376	3.3307
C3	2.5079	2.5079		2.5079	2.9365	1.5331	1.5331	2.9365	2.9365	1.5331	3.4607	3.4607	1.0956	3.4607	3.9376	3.3307	2.1692	2.1692	2.1692	2.1692	3.9376	3.3307	3.3307	3.9376	2.1692	2.1692
C4	2.5079	2.5079	2.5079		2.9365	1.5331	2.9365	1.5331	1.5331	2.9365	3.4607	3.4607	3.4607	1.0956	2.1692	2.1692	3.3307	3.9376	3.9376	3.3307	2.1692	2.1692	3.9376	3.3307	2.1692	2.1692
C5	1.5331	1.5331	2.9365	2.9365		3.5373	2.5012	2.5012	2.5012	2.5012	2.1629	2.1629	3.9276	3.9276	2.7517	3.4599	3.4599	2.7517	2.7517	3.4599	2.7517	3.4599	1.0961	1.0961	4.2827	4.2827
C6	2.9365	2.9365	1.5331	1.5331	3.5373		2.5012	2.5012	2.5012	2.5012	3.9276	3.9276	2.1629	2.1629	3.4599	2.7517	2.7517	3.4599	3.4599	2.7517	3.4599	2.7517	4.2827	4.2827	1.0961	1.0961
C7	1.5331	2.9365	1.5331	2.9365	2.5012	2.5012		3.5373	2.5012	2.5012	2.1629	3.9276	2.1629	3.9276	3.4599	2.7517	3.4599	2.7517	1.0961	1.0961	4.2827	4.2827	2.7517	3.4599	2.7517	3.4599
C8	2.9365	1.5331	2.9365	1.5331	2.5012	2.5012	3.5373		2.5012	2.5012	3.9276	2.1629	3.9276	2.1629	2.7517	3.4599	2.7517	3.4599	4.2827	4.2827	1.0961	1.0961	3.4599	2.7517	3.4599	2.7517
C9	1.5331	2.9365	2.9365	1.5331	2.5012	2.5012	2.5012	2.5012		3.5373	2.1629	3.9276	3.9276	2.1629	1.0961	1.0961	4.2827	4.2827	3.4599	2.7517	2.7517	3.4599	3.4599	2.7517	2.7517	3.4599
C10	2.9365	1.5331	1.5331	2.9365	2.5012	2.5012	2.5012	2.5012	3.5373		3.9276	2.1629	2.1629	3.9276	4.2827	4.2827	1.0961	1.0961	2.7517	3.4599	3.4599	2.7517	2.7517	3.4599	3.4599	2.7517
H11	1.0956	3.4607	3.4607	3.4607	2.1629	3.9276	2.1629	3.9276	2.1629	3.9276		4.2970	4.2970	4.2970	2.4912	2.4912	4.9707	4.1413	2.4912	2.4912	4.1413	4.9707	2.4912	2.4912	4.1413	4.9707
H12	3.4607	1.0956	3.4607	3.4607	2.1629	3.9276	3.9276	2.1629	3.9276	2.1629	4.2970		4.2970	4.2970	4.1413	4.9707	2.4912	2.4912	4.1413	4.9707	2.4912	2.4912	2.4912	2.4912	4.9707	4.1413
H13	3.4607	3.4607	1.0956	3.4607	3.9276	2.1629	2.1629	3.9276	3.9276	2.1629	4.2970	4.2970		4.2970	4.9707	4.1413	2.4912	2.4912	2.4912	2.4912	4.9707	4.1413	4.1413	4.9707	2.4912	2.4912
H14	3.4607	3.4607	3.4607	1.0956	3.9276	2.1629	3.9276	2.1629	2.1629	3.9276	4.2970	4.2970	4.2970		2.4912	2.4912	4.1413	4.9707	4.9707	4.1413	2.4912	2.4912	4.9707	4.1413	2.4912	2.4912
H15	2.1692	3.3307	3.9376	2.1692	2.7517	3.4599	3.4599	2.7517	1.0961	4.2827	2.4912	4.1413	4.9707	2.4912		1.7589	5.0027	5.0027	4.3058	3.7497	2.5470	3.7497	3.7497	2.5470	3.7497	4.3058
H16	2.1692	3.9376	3.3307	2.1692	3.4599	2.7517	2.7517	3.4599	1.0961	4.2827	2.4912	4.9707	4.1413	2.4912	1.7589		5.0027	5.0027	3.7497	2.5470	3.7497	4.3058	4.3058	3.7497	2.5470	3.7497
H17	3.9376	2.1692	2.1692	3.3307	3.4599	2.7517	3.4599	2.7517	4.2827	1.0961	4.9707	2.4912	2.4912	4.1413	5.0027	5.0027		1.7589	3.7497	4.3058	3.7497	2.5470	3.7497	4.3058	3.7497	2.5470
H18	3.3307	2.1692	2.1692	3.9376	2.7517	3.4599	2.7517	3.4599	4.2827	1.0961	4.1413	2.4912	2.4912	4.9707	5.0027	5.0027	1.7589		2.5470	3.7497	4.3058	3.7497	2.5470	3.7497	4.3058	3.7497
H19	2.1692	3.3307	2.1692	3.9376	2.7517	3.4599	1.0961	4.2827	3.4599	2.7517	2.4912	4.1413	2.4912	4.9707	4.3058	3.7497	3.7497	2.5470		1.7589	5.0027	5.0027	2.5470	3.7497	3.7497	4.3058
H20	2.1692	3.9376	2.1692	3.3307	3.4599	2.7517	1.0961	4.2827	2.7517	3.4599	2.4912	4.9707	2.4912	4.1413	3.7497	2.5470	4.3058	3.7497	1.7589		5.0027	5.0027	3.7497	4.3058	2.5470	3.7497
H21	3.3307	2.1692	3.9376	2.1692	2.7517	3.4599	4.2827	1.0961	2.7517	3.4599	4.1413	2.4912	4.9707	2.4912	2.5470	3.7497	3.7497	4.3058	5.0027	5.0027		1.7589	3.7497	2.5470	4.3058	3.7497
H22	3.9376	2.1692	3.3307	2.1692	3.4599	2.7517	4.2827	1.0961	3.4599	2.7517	4.9707	2.4912	4.1413	2.4912	3.7497	4.3058	2.5470	3.7497	5.0027	5.0027	1.7589		4.3058	3.7497	3.7497	2.5470
H23	2.1692	2.1692	3.3307	3.9376	1.0961	4.2827	2.7517	3.4599	3.4599	2.7517	2.4912	2.4912	4.1413	4.9707	3.7497	4.3058	3.7497	2.5470	2.5470	3.7497	3.7497	4.3058		1.7589	5.0027	5.0027
H24	2.1692	2.1692	3.9376	3.3307	1.0961	4.2827	3.4599	2.7517	2.7517	3.4599	2.4912	2.4912	4.9707	4.1413	2.5470	3.7497	4.3058	3.7497	3.7497	4.3058	2.5470	3.7497	1.7589		5.0027	5.0027
H25	3.3307	3.9376	2.1692	2.1692	4.2827	1.0961	2.7517	3.4599	2.7517	3.4599	4.1413	4.9707	2.4912	2.4912	3.7497	2.5470	3.7497	4.3058	3.7497	2.5470	4.3058	3.7497	5.0027	5.0027		1.7589
H26	3.9376	3.3307	2.1692	2.1692	4.2827	1.0961	3.4599	2.7517	3.4599	2.7517	4.9707	4.1413	2.4912	2.4912	4.3058	3.7497	2.5470	3.7497	4.3058	3.7497	3.7497	2.5470	5.0027	5.0027	1.7589

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.761	C1	C5	H23	110.082
C1	C5	H24	110.082	C1	C7	C3	109.761
C1	C7	H19	110.082	C1	C7	H20	110.082
C1	C9	C4	109.761	C1	C9	H15	110.082
C1	C9	H16	110.082	C2	C5	H23	110.082
C2	C5	H24	110.082	C2	C8	C4	109.761
C2	C8	H21	110.082	C2	C8	H22	110.082
C2	C10	C3	109.761	C2	C10	H17	110.082
C2	C10	H18	110.082	C3	C6	C4	109.761
C3	C6	H25	110.082	C3	C6	H26	110.082
C3	C7	H19	110.082	C3	C7	H20	110.082
C3	C10	H17	110.082	C3	C10	H18	110.082
C4	C6	H25	110.082	C4	C6	H26	110.082
C4	C8	H21	110.082	C4	C8	H22	110.082
C4	C9	H15	110.082	C4	C9	H16	110.082
C5	C1	C7	109.326	C5	C1	C9	109.326
C5	C1	H11	109.616	C5	C2	C8	109.326
C5	C2	C10	109.326	C5	C2	H12	109.616
C6	C3	C7	109.326	C6	C3	C10	109.326
C6	C3	H13	109.616	C6	C4	C8	109.326
C6	C4	C9	109.326	C6	C4	H14	109.616
C7	C1	C9	109.326	C7	C1	H11	109.616
C7	C3	C10	109.326	C7	C3	H13	109.616
C8	C2	C10	109.326	C8	C2	H12	109.616
C8	C4	C9	109.326	C8	C4	H14	109.616
C9	C1	H11	109.616	C9	C4	H14	109.616
C10	C2	H12	109.616	C10	C3	H13	109.616
H15	C9	H16	106.709	H17	C10	H18	106.709
H19	C7	H20	106.709	H21	C8	H22	106.709
H23	C5	H24	106.709	H25	C6	H26	106.709

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.239
2	C	-0.239
3	C	-0.239
4	C	-0.239
5	C	-0.424
6	C	-0.424
7	C	-0.424
8	C	-0.424
9	C	-0.424
10	C	-0.424
11	H	0.212
12	H	0.212
13	H	0.212
14	H	0.212
15	H	0.221
16	H	0.221
17	H	0.221
18	H	0.221
19	H	0.221
20	H	0.221
21	H	0.221
22	H	0.221
23	H	0.221
24	H	0.221
25	H	0.221
26	H	0.221

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	-63.470	0.000	0.000
y	0.000	-63.470	0.000
z	0.000	0.000	-63.470

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	14.740	0.000	0.000
y	0.000	14.740	0.000
z	0.000	0.000	14.740

<r²> (average value of r²) Å²

<r²>	316.278
(<r²>)^1/2	17.784

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: mPW1PW91/6-311G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)