CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-390.576506
Energy at 298.15K	-390.597370
Nuclear repulsion energy	591.051373

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2959	2947	0.00
2	A₁	2925	2914	0.00
3	A₁	1490	1484	0.00
4	A₁	1025	1021	0.00
5	A₁	723	721	0.00
6	A₂	1104	1100	0.00
7	E	2931	2920	0.00
7	E	2931	2920	0.00
8	E	1455	1449	0.00
8	E	1455	1449	0.00
9	E	1360	1354	0.00
9	E	1360	1354	0.00
10	E	1206	1202	0.00
10	E	1206	1202	0.00
11	E	882	879	0.00
11	E	882	879	0.00
12	E	409	408	0.00
12	E	409	408	0.00
13	T₁	2962	2950	0.00
13	T₁	2962	2950	0.00
13	T₁	2962	2950	0.00
14	T₁	1316	1311	0.00
14	T₁	1316	1311	0.00
14	T₁	1316	1311	0.00
15	T₁	1267	1262	0.00
15	T₁	1267	1262	0.00
15	T₁	1267	1262	0.00
16	T₁	1104	1099	0.00
16	T₁	1104	1099	0.00
16	T₁	1104	1099	0.00
17	T₁	1011	1007	0.00
17	T₁	1011	1007	0.00
17	T₁	1011	1007	0.00
18	T₁	879	876	0.00
18	T₁	879	876	0.00
18	T₁	879	876	0.00
19	T₁	340	338	0.00
19	T₁	340	338	0.00
19	T₁	340	338	0.00
20	T₂	2966	2955	105.00
20	T₂	2966	2955	105.00
20	T₂	2966	2955	105.00
21	T₂	2947	2936	170.79
21	T₂	2947	2936	170.79
21	T₂	2947	2936	170.79
22	T₂	2929	2918	14.41
22	T₂	2929	2918	14.41
22	T₂	2929	2918	14.41
23	T₂	1468	1462	9.13
23	T₂	1468	1462	9.13
23	T₂	1468	1462	9.13
24	T₂	1350	1344	0.00
24	T₂	1350	1344	0.00
24	T₂	1350	1344	0.00
25	T₂	1288	1282	0.15
25	T₂	1288	1282	0.15
25	T₂	1288	1282	0.15
26	T₂	1089	1085	3.50
26	T₂	1089	1085	3.50
26	T₂	1089	1085	3.50
27	T₂	948	944	1.23
27	T₂	948	944	1.23
27	T₂	948	944	1.23
28	T₂	785	782	0.60
28	T₂	785	782	0.60
28	T₂	785	782	0.60
29	T₂	641	639	0.01
29	T₂	641	639	0.01
29	T₂	641	639	0.01
30	T₂	451	449	0.10
30	T₂	451	449	0.10
30	T₂	451	449	0.10

Unscaled Zero Point Vibrational Energy (zpe) 51966.6 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 51763.9 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 BLYP/6-311G**

A	B	C
0.05511	0.05511	0.05511

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

Geometric Data calculated at BLYP/6-311G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.899	0.899	0.899
C2	-0.899	-0.899	0.899
C3	-0.899	0.899	-0.899
C4	0.899	-0.899	-0.899
C5	0.000	0.000	1.794
C6	0.000	0.000	-1.794
C7	0.000	1.794	0.000
C8	0.000	-1.794	0.000
C9	1.794	0.000	0.000
C10	-1.794	0.000	0.000
H11	1.536	1.536	1.536
H12	-1.536	-1.536	1.536
H13	-1.536	1.536	-1.536
H14	1.536	-1.536	-1.536
H15	2.452	-0.626	0.626
H16	2.452	0.626	-0.626
H17	-2.452	-0.626	-0.626
H18	-2.452	0.626	0.626
H19	-0.626	2.452	0.626
H20	0.626	2.452	-0.626
H21	0.626	-2.452	0.626
H22	-0.626	-2.452	-0.626
H23	-0.626	0.626	2.452
H24	0.626	-0.626	2.452
H25	0.626	0.626	-2.452
H26	-0.626	-0.626	-2.452

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		2.5430	2.5430	2.5430	1.5550	2.9783	1.5550	2.9783	1.5550	2.9783	1.1023	3.5014	3.5014	3.5014	2.1935	2.1935	3.9851	3.3729	2.1935	2.1935	3.3729	3.9851	2.1935	2.1935	3.3729	3.9851
C2	2.5430		2.5430	2.5430	1.5550	2.9783	2.9783	1.5550	2.9783	1.5550	3.5014	1.1023	3.5014	3.5014	3.3729	3.9851	2.1935	2.1935	3.3729	3.9851	2.1935	2.1935	2.1935	2.1935	3.9851	3.3729
C3	2.5430	2.5430		2.5430	2.9783	1.5550	1.5550	2.9783	2.9783	1.5550	3.5014	3.5014	1.1023	3.5014	3.9851	3.3729	2.1935	2.1935	2.1935	2.1935	3.9851	3.3729	3.3729	3.9851	2.1935	2.1935
C4	2.5430	2.5430	2.5430		2.9783	1.5550	2.9783	1.5550	1.5550	2.9783	3.5014	3.5014	3.5014	1.1023	2.1935	2.1935	3.3729	3.9851	3.9851	3.3729	2.1935	2.1935	3.9851	3.3729	2.1935	2.1935
C5	1.5550	1.5550	2.9783	2.9783		3.5884	2.5374	2.5374	2.5374	2.5374	2.1869	2.1869	3.9752	3.9752	2.7870	3.5016	3.5016	2.7870	2.7870	3.5016	2.7870	3.5016	1.1030	1.1030	4.3372	4.3372
C6	2.9783	2.9783	1.5550	1.5550	3.5884		2.5374	2.5374	2.5374	2.5374	3.9752	3.9752	2.1869	2.1869	3.5016	2.7870	2.7870	3.5016	3.5016	2.7870	3.5016	2.7870	4.3372	4.3372	1.1030	1.1030
C7	1.5550	2.9783	1.5550	2.9783	2.5374	2.5374		3.5884	2.5374	2.5374	2.1869	3.9752	2.1869	3.9752	3.5016	2.7870	3.5016	2.7870	1.1030	1.1030	4.3372	4.3372	2.7870	3.5016	2.7870	3.5016
C8	2.9783	1.5550	2.9783	1.5550	2.5374	2.5374	3.5884		2.5374	2.5374	3.9752	2.1869	3.9752	2.1869	2.7870	3.5016	2.7870	3.5016	4.3372	4.3372	1.1030	1.1030	3.5016	2.7870	3.5016	2.7870
C9	1.5550	2.9783	2.9783	1.5550	2.5374	2.5374	2.5374	2.5374		3.5884	2.1869	3.9752	3.9752	2.1869	1.1030	1.1030	4.3372	4.3372	3.5016	2.7870	2.7870	3.5016	3.5016	2.7870	2.7870	3.5016
C10	2.9783	1.5550	1.5550	2.9783	2.5374	2.5374	2.5374	2.5374	3.5884		3.9752	2.1869	2.1869	3.9752	4.3372	4.3372	1.1030	1.1030	2.7870	3.5016	3.5016	2.7870	2.7870	3.5016	3.5016	2.7870
H11	1.1023	3.5014	3.5014	3.5014	2.1869	3.9752	2.1869	3.9752	2.1869	3.9752		4.3431	4.3431	4.3431	2.5178	2.5178	5.0243	4.1894	2.5178	2.5178	4.1894	5.0243	2.5178	2.5178	4.1894	5.0243
H12	3.5014	1.1023	3.5014	3.5014	2.1869	3.9752	3.9752	2.1869	3.9752	2.1869	4.3431		4.3431	4.3431	4.1894	5.0243	2.5178	2.5178	4.1894	5.0243	2.5178	2.5178	2.5178	2.5178	5.0243	4.1894
H13	3.5014	3.5014	1.1023	3.5014	3.9752	2.1869	2.1869	3.9752	3.9752	2.1869	4.3431	4.3431		4.3431	5.0243	4.1894	2.5178	2.5178	2.5178	2.5178	5.0243	4.1894	4.1894	5.0243	2.5178	2.5178
H14	3.5014	3.5014	3.5014	1.1023	3.9752	2.1869	3.9752	2.1869	2.1869	3.9752	4.3431	4.3431	4.3431		2.5178	2.5178	4.1894	5.0243	5.0243	4.1894	2.5178	2.5178	5.0243	4.1894	2.5178	2.5178
H15	2.1935	3.3729	3.9851	2.1935	2.7870	3.5016	3.5016	2.7870	1.1030	4.3372	2.5178	4.1894	5.0243	2.5178		1.7711	5.0608	5.0608	4.3528	3.7913	2.5817	3.7913	3.7913	2.5817	3.7913	4.3528
H16	2.1935	3.9851	3.3729	2.1935	3.5016	2.7870	2.7870	3.5016	1.1030	4.3372	2.5178	5.0243	4.1894	2.5178	1.7711		5.0608	5.0608	3.7913	2.5817	3.7913	4.3528	4.3528	3.7913	2.5817	3.7913
H17	3.9851	2.1935	2.1935	3.3729	3.5016	2.7870	3.5016	2.7870	4.3372	1.1030	5.0243	2.5178	2.5178	4.1894	5.0608	5.0608		1.7711	3.7913	4.3528	3.7913	2.5817	3.7913	4.3528	3.7913	2.5817
H18	3.3729	2.1935	2.1935	3.9851	2.7870	3.5016	2.7870	3.5016	4.3372	1.1030	4.1894	2.5178	2.5178	5.0243	5.0608	5.0608	1.7711		2.5817	3.7913	4.3528	3.7913	2.5817	3.7913	4.3528	3.7913
H19	2.1935	3.3729	2.1935	3.9851	2.7870	3.5016	1.1030	4.3372	3.5016	2.7870	2.5178	4.1894	2.5178	5.0243	4.3528	3.7913	3.7913	2.5817		1.7711	5.0608	5.0608	2.5817	3.7913	3.7913	4.3528
H20	2.1935	3.9851	2.1935	3.3729	3.5016	2.7870	1.1030	4.3372	2.7870	3.5016	2.5178	5.0243	2.5178	4.1894	3.7913	2.5817	4.3528	3.7913	1.7711		5.0608	5.0608	3.7913	4.3528	2.5817	3.7913
H21	3.3729	2.1935	3.9851	2.1935	2.7870	3.5016	4.3372	1.1030	2.7870	3.5016	4.1894	2.5178	5.0243	2.5178	2.5817	3.7913	3.7913	4.3528	5.0608	5.0608		1.7711	3.7913	2.5817	4.3528	3.7913
H22	3.9851	2.1935	3.3729	2.1935	3.5016	2.7870	4.3372	1.1030	3.5016	2.7870	5.0243	2.5178	4.1894	2.5178	3.7913	4.3528	2.5817	3.7913	5.0608	5.0608	1.7711		4.3528	3.7913	3.7913	2.5817
H23	2.1935	2.1935	3.3729	3.9851	1.1030	4.3372	2.7870	3.5016	3.5016	2.7870	2.5178	2.5178	4.1894	5.0243	3.7913	4.3528	3.7913	2.5817	2.5817	3.7913	3.7913	4.3528		1.7711	5.0608	5.0608
H24	2.1935	2.1935	3.9851	3.3729	1.1030	4.3372	3.5016	2.7870	2.7870	3.5016	2.5178	2.5178	5.0243	4.1894	2.5817	3.7913	4.3528	3.7913	3.7913	4.3528	2.5817	3.7913	1.7711		5.0608	5.0608
H25	3.3729	3.9851	2.1935	2.1935	4.3372	1.1030	2.7870	3.5016	2.7870	3.5016	4.1894	5.0243	2.5178	2.5178	3.7913	2.5817	3.7913	4.3528	3.7913	2.5817	4.3528	3.7913	5.0608	5.0608		1.7711
H26	3.9851	3.3729	2.1935	2.1935	4.3372	1.1030	3.5016	2.7870	3.5016	2.7870	5.0243	4.1894	2.5178	2.5178	4.3528	3.7913	2.5817	3.7913	4.3528	3.7913	3.7913	2.5817	5.0608	5.0608	1.7711

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	110.069
C1	C5	H24	110.069	C1	C7	C3	109.713
C1	C7	H19	110.069	C1	C7	H20	110.069
C1	C9	C4	109.713	C1	C9	H15	110.069
C1	C9	H16	110.069	C2	C5	H23	110.069
C2	C5	H24	110.069	C2	C8	C4	109.713
C2	C8	H21	110.069	C2	C8	H22	110.069
C2	C10	C3	109.713	C2	C10	H17	110.069
C2	C10	H18	110.069	C3	C6	C4	109.713
C3	C6	H25	110.069	C3	C6	H26	110.069
C3	C7	H19	110.069	C3	C7	H20	110.069
C3	C10	H17	110.069	C3	C10	H18	110.069
C4	C6	H25	110.069	C4	C6	H26	110.069
C4	C8	H21	110.069	C4	C8	H22	110.069
C4	C9	H15	110.069	C4	C9	H16	110.069
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	106.813	H17	C10	H18	106.813
H19	C7	H20	106.813	H21	C8	H22	106.813
H23	C5	H24	106.813	H25	C6	H26	106.813

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.159
2	C	-0.159
3	C	-0.159
4	C	-0.159
5	C	-0.153
6	C	-0.153
7	C	-0.153
8	C	-0.153
9	C	-0.153
10	C	-0.153
11	H	0.099
12	H	0.099
13	H	0.099
14	H	0.099
15	H	0.096
16	H	0.096
17	H	0.096
18	H	0.096
19	H	0.096
20	H	0.096
21	H	0.096
22	H	0.096
23	H	0.096
24	H	0.096
25	H	0.096
26	H	0.096

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	-64.834	-0.001	0.000
y	-0.001	-64.836	0.000
z	0.000	0.000	-64.837

Traceless
	x	y	z
x	0.003	-0.001	0.000
y	-0.001	-0.000	0.000
z	0.000	0.000	-0.003

Polar
3z²-r²	-0.005
x²-y²	0.002
xy	-0.001
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	324.419
(<r²>)^1/2	18.012

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: BLYP/6-311G**

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)