CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-390.510857
Energy at 298.15K	-390.531710
Nuclear repulsion energy	590.659937

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2966	2960	0.00
2	A₁	2933	2927	0.00
3	A₁	1477	1475	0.00
4	A₁	1027	1025	0.00
5	A₁	728	727	0.00
6	A₂	1084	1081	0.00
7	E	2937	2932	0.00
7	E	2937	2932	0.00
8	E	1439	1436	0.00
8	E	1439	1436	0.00
9	E	1351	1348	0.00
9	E	1351	1348	0.00
10	E	1186	1184	0.00
10	E	1186	1184	0.00
11	E	884	882	0.00
11	E	884	882	0.00
12	E	410	409	0.00
12	E	410	409	0.00
13	T₁	2973	2967	0.00
13	T₁	2973	2967	0.00
13	T₁	2973	2967	0.00
14	T₁	1298	1296	0.00
14	T₁	1298	1296	0.00
14	T₁	1298	1296	0.00
15	T₁	1259	1256	0.00
15	T₁	1259	1256	0.00
15	T₁	1259	1256	0.00
16	T₁	1080	1078	0.00
16	T₁	1080	1078	0.00
16	T₁	1080	1078	0.00
17	T₁	1011	1009	0.00
17	T₁	1011	1009	0.00
17	T₁	1011	1009	0.00
18	T₁	873	871	0.00
18	T₁	873	871	0.00
18	T₁	873	871	0.00
19	T₁	339	338	0.00
19	T₁	339	338	0.00
19	T₁	339	338	0.00
20	T₂	2978	2972	104.96
20	T₂	2978	2972	104.96
20	T₂	2978	2972	104.96
21	T₂	2955	2949	177.33
21	T₂	2955	2949	177.33
21	T₂	2955	2949	177.33
22	T₂	2935	2930	18.84
22	T₂	2935	2930	18.84
22	T₂	2935	2930	18.84
23	T₂	1453	1450	8.67
23	T₂	1453	1450	8.67
23	T₂	1453	1450	8.67
24	T₂	1335	1332	0.01
24	T₂	1335	1332	0.01
24	T₂	1335	1332	0.01
25	T₂	1281	1278	0.09
25	T₂	1281	1278	0.09
25	T₂	1281	1278	0.09
26	T₂	1083	1081	3.05
26	T₂	1083	1081	3.05
26	T₂	1083	1081	3.05
27	T₂	946	945	0.98
27	T₂	946	945	0.98
27	T₂	946	945	0.98
28	T₂	787	785	0.63
28	T₂	787	785	0.63
28	T₂	787	785	0.63
29	T₂	640	639	0.01
29	T₂	640	639	0.01
29	T₂	640	639	0.01
30	T₂	452	451	0.12
30	T₂	452	451	0.12
30	T₂	452	451	0.12

Unscaled Zero Point Vibrational Energy (zpe) 51827.0 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 51728.5 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/aug-cc-pVDZ

A	B	C
0.05507	0.05507	0.05507

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.898	0.898	0.898
C2	-0.898	-0.898	0.898
C3	-0.898	0.898	-0.898
C4	0.898	-0.898	-0.898
C5	0.000	0.000	1.795
C6	0.000	0.000	-1.795
C7	0.000	1.795	0.000
C8	0.000	-1.795	0.000
C9	1.795	0.000	0.000
C10	-1.795	0.000	0.000
H11	1.538	1.538	1.538
H12	-1.538	-1.538	1.538
H13	-1.538	1.538	-1.538
H14	1.538	-1.538	-1.538
H15	2.455	-0.629	0.629
H16	2.455	0.629	-0.629
H17	-2.455	-0.629	-0.629
H18	-2.455	0.629	0.629
H19	-0.629	2.455	0.629
H20	0.629	2.455	-0.629
H21	0.629	-2.455	0.629
H22	-0.629	-2.455	-0.629
H23	-0.629	0.629	2.455
H24	0.629	-0.629	2.455
H25	0.629	0.629	-2.455
H26	-0.629	-0.629	-2.455

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		2.5413	2.5413	2.5413	1.5548	2.9777	1.5548	2.9777	1.5548	2.9777	1.1075	3.5043	3.5043	3.5043	2.1974	2.1974	3.9890	3.3746	2.1974	2.1974	3.3746	3.9890	2.1974	2.1974	3.3746	3.9890
C2	2.5413		2.5413	2.5413	1.5548	2.9777	2.9777	1.5548	2.9777	1.5548	3.5043	1.1075	3.5043	3.5043	3.3746	3.9890	2.1974	2.1974	3.3746	3.9890	2.1974	2.1974	2.1974	2.1974	3.9890	3.3746
C3	2.5413	2.5413		2.5413	2.9777	1.5548	1.5548	2.9777	2.9777	1.5548	3.5043	3.5043	1.1075	3.5043	3.9890	3.3746	2.1974	2.1974	2.1974	2.1974	3.9890	3.3746	3.3746	3.9890	2.1974	2.1974
C4	2.5413	2.5413	2.5413		2.9777	1.5548	2.9777	1.5548	1.5548	2.9777	3.5043	3.5043	3.5043	1.1075	2.1974	2.1974	3.3746	3.9890	3.9890	3.3746	2.1974	2.1974	3.9890	3.3746	2.1974	2.1974
C5	1.5548	1.5548	2.9777	2.9777		3.5891	2.5379	2.5379	2.5379	2.5379	2.1900	2.1900	3.9793	3.9793	2.7890	3.5067	3.5067	2.7890	2.7890	3.5067	2.7890	3.5067	1.1082	1.1082	4.3414	4.3414
C6	2.9777	2.9777	1.5548	1.5548	3.5891		2.5379	2.5379	2.5379	2.5379	3.9793	3.9793	2.1900	2.1900	3.5067	2.7890	2.7890	3.5067	3.5067	2.7890	3.5067	2.7890	4.3414	4.3414	1.1082	1.1082
C7	1.5548	2.9777	1.5548	2.9777	2.5379	2.5379		3.5891	2.5379	2.5379	2.1900	3.9793	2.1900	3.9793	3.5067	2.7890	3.5067	2.7890	1.1082	1.1082	4.3414	4.3414	2.7890	3.5067	2.7890	3.5067
C8	2.9777	1.5548	2.9777	1.5548	2.5379	2.5379	3.5891		2.5379	2.5379	3.9793	2.1900	3.9793	2.1900	2.7890	3.5067	2.7890	3.5067	4.3414	4.3414	1.1082	1.1082	3.5067	2.7890	3.5067	2.7890
C9	1.5548	2.9777	2.9777	1.5548	2.5379	2.5379	2.5379	2.5379		3.5891	2.1900	3.9793	3.9793	2.1900	1.1082	1.1082	4.3414	4.3414	3.5067	2.7890	2.7890	3.5067	3.5067	2.7890	2.7890	3.5067
C10	2.9777	1.5548	1.5548	2.9777	2.5379	2.5379	2.5379	2.5379	3.5891		3.9793	2.1900	2.1900	3.9793	4.3414	4.3414	1.1082	1.1082	2.7890	3.5067	3.5067	2.7890	2.7890	3.5067	3.5067	2.7890
H11	1.1075	3.5043	3.5043	3.5043	2.1900	3.9793	2.1900	3.9793	2.1900	3.9793		4.3498	4.3498	4.3498	2.5225	2.5225	5.0333	4.1941	2.5225	2.5225	4.1941	5.0333	2.5225	2.5225	4.1941	5.0333
H12	3.5043	1.1075	3.5043	3.5043	2.1900	3.9793	3.9793	2.1900	3.9793	2.1900	4.3498		4.3498	4.3498	4.1941	5.0333	2.5225	2.5225	4.1941	5.0333	2.5225	2.5225	2.5225	2.5225	5.0333	4.1941
H13	3.5043	3.5043	1.1075	3.5043	3.9793	2.1900	2.1900	3.9793	3.9793	2.1900	4.3498	4.3498		4.3498	5.0333	4.1941	2.5225	2.5225	2.5225	2.5225	5.0333	4.1941	4.1941	5.0333	2.5225	2.5225
H14	3.5043	3.5043	3.5043	1.1075	3.9793	2.1900	3.9793	2.1900	2.1900	3.9793	4.3498	4.3498	4.3498		2.5225	2.5225	4.1941	5.0333	5.0333	4.1941	2.5225	2.5225	5.0333	4.1941	2.5225	2.5225
H15	2.1974	3.3746	3.9890	2.1974	2.7890	3.5067	3.5067	2.7890	1.1082	4.3414	2.5225	4.1941	5.0333	2.5225		1.7804	5.0680	5.0680	4.3615	3.7983	2.5811	3.7983	3.7983	2.5811	3.7983	4.3615
H16	2.1974	3.9890	3.3746	2.1974	3.5067	2.7890	2.7890	3.5067	1.1082	4.3414	2.5225	5.0333	4.1941	2.5225	1.7804		5.0680	5.0680	3.7983	2.5811	3.7983	4.3615	4.3615	3.7983	2.5811	3.7983
H17	3.9890	2.1974	2.1974	3.3746	3.5067	2.7890	3.5067	2.7890	4.3414	1.1082	5.0333	2.5225	2.5225	4.1941	5.0680	5.0680		1.7804	3.7983	4.3615	3.7983	2.5811	3.7983	4.3615	3.7983	2.5811
H18	3.3746	2.1974	2.1974	3.9890	2.7890	3.5067	2.7890	3.5067	4.3414	1.1082	4.1941	2.5225	2.5225	5.0333	5.0680	5.0680	1.7804		2.5811	3.7983	4.3615	3.7983	2.5811	3.7983	4.3615	3.7983
H19	2.1974	3.3746	2.1974	3.9890	2.7890	3.5067	1.1082	4.3414	3.5067	2.7890	2.5225	4.1941	2.5225	5.0333	4.3615	3.7983	3.7983	2.5811		1.7804	5.0680	5.0680	2.5811	3.7983	3.7983	4.3615
H20	2.1974	3.9890	2.1974	3.3746	3.5067	2.7890	1.1082	4.3414	2.7890	3.5067	2.5225	5.0333	2.5225	4.1941	3.7983	2.5811	4.3615	3.7983	1.7804		5.0680	5.0680	3.7983	4.3615	2.5811	3.7983
H21	3.3746	2.1974	3.9890	2.1974	2.7890	3.5067	4.3414	1.1082	2.7890	3.5067	4.1941	2.5225	5.0333	2.5225	2.5811	3.7983	3.7983	4.3615	5.0680	5.0680		1.7804	3.7983	2.5811	4.3615	3.7983
H22	3.9890	2.1974	3.3746	2.1974	3.5067	2.7890	4.3414	1.1082	3.5067	2.7890	5.0333	2.5225	4.1941	2.5225	3.7983	4.3615	2.5811	3.7983	5.0680	5.0680	1.7804		4.3615	3.7983	3.7983	2.5811
H23	2.1974	2.1974	3.3746	3.9890	1.1082	4.3414	2.7890	3.5067	3.5067	2.7890	2.5225	2.5225	4.1941	5.0333	3.7983	4.3615	3.7983	2.5811	2.5811	3.7983	3.7983	4.3615		1.7804	5.0680	5.0680
H24	2.1974	2.1974	3.9890	3.3746	1.1082	4.3414	3.5067	2.7890	2.7890	3.5067	2.5225	2.5225	5.0333	4.1941	2.5811	3.7983	4.3615	3.7983	3.7983	4.3615	2.5811	3.7983	1.7804		5.0680	5.0680
H25	3.3746	3.9890	2.1974	2.1974	4.3414	1.1082	2.7890	3.5067	2.7890	3.5067	4.1941	5.0333	2.5225	2.5225	3.7983	2.5811	3.7983	4.3615	3.7983	2.5811	4.3615	3.7983	5.0680	5.0680		1.7804
H26	3.9890	3.3746	2.1974	2.1974	4.3414	1.1082	3.5067	2.7890	3.5067	2.7890	5.0333	4.1941	2.5225	2.5225	4.3615	3.7983	2.5811	3.7983	4.3615	3.7983	3.7983	2.5811	5.0680	5.0680	1.7804

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.616	C1	C5	H23	110.075
C1	C5	H24	110.075	C1	C7	C3	109.616
C1	C7	H19	110.075	C1	C7	H20	110.075
C1	C9	C4	109.616	C1	C9	H15	110.075
C1	C9	H16	110.075	C2	C5	H23	110.075
C2	C5	H24	110.075	C2	C8	C4	109.616
C2	C8	H21	110.075	C2	C8	H22	110.075
C2	C10	C3	109.616	C2	C10	H17	110.075
C2	C10	H18	110.075	C3	C6	C4	109.616
C3	C6	H25	110.075	C3	C6	H26	110.075
C3	C7	H19	110.075	C3	C7	H20	110.075
C3	C10	H17	110.075	C3	C10	H18	110.075
C4	C6	H25	110.075	C4	C6	H26	110.075
C4	C8	H21	110.075	C4	C8	H22	110.075
C4	C9	H15	110.075	C4	C9	H16	110.075
C5	C1	C7	109.399	C5	C1	C9	109.399
C5	C1	H11	109.544	C5	C2	C8	109.399
C5	C2	C10	109.399	C5	C2	H12	109.544
C6	C3	C7	109.399	C6	C3	C10	109.399
C6	C3	H13	109.544	C6	C4	C8	109.399
C6	C4	C9	109.399	C6	C4	H14	109.544
C7	C1	C9	109.399	C7	C1	H11	109.544
C7	C3	C10	109.399	C7	C3	H13	109.544
C8	C2	C10	109.399	C8	C2	H12	109.544
C8	C4	C9	109.399	C8	C4	H14	109.544
C9	C1	H11	109.544	C9	C4	H14	109.544
C10	C2	H12	109.544	C10	C3	H13	109.544
H15	C9	H16	106.890	H17	C10	H18	106.890
H19	C7	H20	106.890	H21	C8	H22	106.890
H23	C5	H24	106.890	H25	C6	H26	106.890

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.892
2	C	0.892
3	C	0.892
4	C	0.892
5	C	1.409
6	C	1.409
7	C	1.409
8	C	1.409
9	C	1.409
10	C	1.409
11	H	-0.905
12	H	-0.905
13	H	-0.905
14	H	-0.905
15	H	-0.700
16	H	-0.700
17	H	-0.700
18	H	-0.700
19	H	-0.700
20	H	-0.700
21	H	-0.700
22	H	-0.700
23	H	-0.700
24	H	-0.700
25	H	-0.700
26	H	-0.700

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	-65.412	0.000	0.000
y	0.000	-65.412	0.000
z	0.000	0.000	-65.412

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	16.966	0.000	0.000
y	0.000	16.966	0.000
z	0.000	0.000	16.966

<r²> (average value of r²) Å²

<r²>	325.102
(<r²>)^1/2	18.031

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)