CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-390.740206
Energy at 298.15K	-390.761338
Nuclear repulsion energy	594.846024

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3045	2953	0.00
2	A₁	3008	2917	0.00
3	A₁	1496	1451	0.00
4	A₁	1057	1025	0.00
5	A₁	759	736	0.00
6	A₂	1125	1091	0.00
7	E	3012	2921	0.00
7	E	3012	2921	0.00
8	E	1458	1414	0.00
8	E	1458	1414	0.00
9	E	1400	1358	0.00
9	E	1400	1358	0.00
10	E	1233	1196	0.00
10	E	1233	1196	0.00
11	E	923	895	0.00
11	E	923	895	0.00
12	E	417	405	0.00
12	E	417	405	0.00
13	T₁	3049	2957	0.00
13	T₁	3049	2957	0.00
13	T₁	3049	2957	0.00
14	T₁	1342	1301	0.00
14	T₁	1342	1301	0.00
14	T₁	1342	1301	0.00
15	T₁	1315	1275	0.00
15	T₁	1315	1275	0.00
15	T₁	1315	1275	0.00
16	T₁	1131	1097	0.00
16	T₁	1131	1097	0.00
16	T₁	1131	1097	0.00
17	T₁	1059	1027	0.00
17	T₁	1059	1027	0.00
17	T₁	1059	1027	0.00
18	T₁	900	873	0.00
18	T₁	900	873	0.00
18	T₁	900	873	0.00
19	T₁	341	331	0.00
19	T₁	341	331	0.00
19	T₁	341	331	0.00
20	T₂	3054	2962	92.32
20	T₂	3054	2962	92.32
20	T₂	3054	2962	92.32
21	T₂	3033	2942	145.91
21	T₂	3033	2942	145.91
21	T₂	3033	2942	145.91
22	T₂	3010	2920	22.94
22	T₂	3010	2920	22.94
22	T₂	3010	2920	22.94
23	T₂	1473	1429	8.09
23	T₂	1473	1429	8.09
23	T₂	1473	1429	8.09
24	T₂	1382	1341	0.18
24	T₂	1382	1341	0.18
24	T₂	1382	1341	0.18
25	T₂	1339	1298	0.25
25	T₂	1339	1298	0.25
25	T₂	1339	1298	0.25
26	T₂	1121	1087	2.87
26	T₂	1121	1087	2.87
26	T₂	1121	1087	2.87
27	T₂	984	954	0.91
27	T₂	984	954	0.91
27	T₂	984	954	0.91
28	T₂	819	795	0.36
28	T₂	819	795	0.36
28	T₂	819	795	0.36
29	T₂	659	640	0.00
29	T₂	659	640	0.00
29	T₂	659	640	0.00
30	T₂	461	447	0.09
30	T₂	461	447	0.09
30	T₂	461	447	0.09

Unscaled Zero Point Vibrational Energy (zpe) 53395.1 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 51793.3 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 B3LYP/cc-pVDZ

A	B	C
0.05589	0.05589	0.05589

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.892	0.892	0.892
C2	-0.892	-0.892	0.892
C3	-0.892	0.892	-0.892
C4	0.892	-0.892	-0.892
C5	0.000	0.000	1.780
C6	0.000	0.000	-1.780
C7	0.000	1.780	0.000
C8	0.000	-1.780	0.000
C9	1.780	0.000	0.000
C10	-1.780	0.000	0.000
H11	1.529	1.529	1.529
H12	-1.529	-1.529	1.529
H13	-1.529	1.529	-1.529
H14	1.529	-1.529	-1.529
H15	2.439	-0.627	0.627
H16	2.439	0.627	-0.627
H17	-2.439	-0.627	-0.627
H18	-2.439	0.627	0.627
H19	-0.627	2.439	0.627
H20	0.627	2.439	-0.627
H21	0.627	-2.439	0.627
H22	-0.627	-2.439	-0.627
H23	-0.627	0.627	2.439
H24	0.627	-0.627	2.439
H25	0.627	0.627	-2.439
H26	-0.627	-0.627	-2.439

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		2.5231	2.5231	2.5231	1.5428	2.9550	1.5428	2.9550	1.5428	2.9550	1.1035	3.4828	3.4828	3.4828	2.1839	2.1839	3.9633	3.3519	2.1839	2.1839	3.3519	3.9633	2.1839	2.1839	3.3519	3.9633
C2	2.5231		2.5231	2.5231	1.5428	2.9550	2.9550	1.5428	2.9550	1.5428	3.4828	1.1035	3.4828	3.4828	3.3519	3.9633	2.1839	2.1839	3.3519	3.9633	2.1839	2.1839	2.1839	2.1839	3.9633	3.3519
C3	2.5231	2.5231		2.5231	2.9550	1.5428	1.5428	2.9550	2.9550	1.5428	3.4828	3.4828	1.1035	3.4828	3.9633	3.3519	2.1839	2.1839	2.1839	2.1839	3.9633	3.3519	3.3519	3.9633	2.1839	2.1839
C4	2.5231	2.5231	2.5231		2.9550	1.5428	2.9550	1.5428	1.5428	2.9550	3.4828	3.4828	3.4828	1.1035	2.1839	2.1839	3.3519	3.9633	3.9633	3.3519	2.1839	2.1839	3.9633	3.3519	2.1839	2.1839
C5	1.5428	1.5428	2.9550	2.9550		3.5602	2.5174	2.5174	2.5174	2.5174	2.1770	2.1770	3.9532	3.9532	2.7696	3.4833	3.4833	2.7696	2.7696	3.4833	2.7696	3.4833	1.1043	1.1043	4.3110	4.3110
C6	2.9550	2.9550	1.5428	1.5428	3.5602		2.5174	2.5174	2.5174	2.5174	3.9532	3.9532	2.1770	2.1770	3.4833	2.7696	2.7696	3.4833	3.4833	2.7696	3.4833	2.7696	4.3110	4.3110	1.1043	1.1043
C7	1.5428	2.9550	1.5428	2.9550	2.5174	2.5174		3.5602	2.5174	2.5174	2.1770	3.9532	2.1770	3.9532	3.4833	2.7696	3.4833	2.7696	1.1043	1.1043	4.3110	4.3110	2.7696	3.4833	2.7696	3.4833
C8	2.9550	1.5428	2.9550	1.5428	2.5174	2.5174	3.5602		2.5174	2.5174	3.9532	2.1770	3.9532	2.1770	2.7696	3.4833	2.7696	3.4833	4.3110	4.3110	1.1043	1.1043	3.4833	2.7696	3.4833	2.7696
C9	1.5428	2.9550	2.9550	1.5428	2.5174	2.5174	2.5174	2.5174		3.5602	2.1770	3.9532	3.9532	2.1770	1.1043	1.1043	4.3110	4.3110	3.4833	2.7696	2.7696	3.4833	3.4833	2.7696	2.7696	3.4833
C10	2.9550	1.5428	1.5428	2.9550	2.5174	2.5174	2.5174	2.5174	3.5602		3.9532	2.1770	2.1770	3.9532	4.3110	4.3110	1.1043	1.1043	2.7696	3.4833	3.4833	2.7696	2.7696	3.4833	3.4833	2.7696
H11	1.1035	3.4828	3.4828	3.4828	2.1770	3.9532	2.1770	3.9532	2.1770	3.9532		4.3250	4.3250	4.3250	2.5079	2.5079	5.0040	4.1680	2.5079	2.5079	4.1680	5.0040	2.5079	2.5079	4.1680	5.0040
H12	3.4828	1.1035	3.4828	3.4828	2.1770	3.9532	3.9532	2.1770	3.9532	2.1770	4.3250		4.3250	4.3250	4.1680	5.0040	2.5079	2.5079	4.1680	5.0040	2.5079	2.5079	2.5079	2.5079	5.0040	4.1680
H13	3.4828	3.4828	1.1035	3.4828	3.9532	2.1770	2.1770	3.9532	3.9532	2.1770	4.3250	4.3250		4.3250	5.0040	4.1680	2.5079	2.5079	2.5079	2.5079	5.0040	4.1680	4.1680	5.0040	2.5079	2.5079
H14	3.4828	3.4828	3.4828	1.1035	3.9532	2.1770	3.9532	2.1770	2.1770	3.9532	4.3250	4.3250	4.3250		2.5079	2.5079	4.1680	5.0040	5.0040	4.1680	2.5079	2.5079	5.0040	4.1680	2.5079	2.5079
H15	2.1839	3.3519	3.9633	2.1839	2.7696	3.4833	3.4833	2.7696	1.1043	4.3110	2.5079	4.1680	5.0040	2.5079		1.7728	5.0360	5.0360	4.3353	3.7752	2.5625	3.7752	3.7752	2.5625	3.7752	4.3353
H16	2.1839	3.9633	3.3519	2.1839	3.4833	2.7696	2.7696	3.4833	1.1043	4.3110	2.5079	5.0040	4.1680	2.5079	1.7728		5.0360	5.0360	3.7752	2.5625	3.7752	4.3353	4.3353	3.7752	2.5625	3.7752
H17	3.9633	2.1839	2.1839	3.3519	3.4833	2.7696	3.4833	2.7696	4.3110	1.1043	5.0040	2.5079	2.5079	4.1680	5.0360	5.0360		1.7728	3.7752	4.3353	3.7752	2.5625	3.7752	4.3353	3.7752	2.5625
H18	3.3519	2.1839	2.1839	3.9633	2.7696	3.4833	2.7696	3.4833	4.3110	1.1043	4.1680	2.5079	2.5079	5.0040	5.0360	5.0360	1.7728		2.5625	3.7752	4.3353	3.7752	2.5625	3.7752	4.3353	3.7752
H19	2.1839	3.3519	2.1839	3.9633	2.7696	3.4833	1.1043	4.3110	3.4833	2.7696	2.5079	4.1680	2.5079	5.0040	4.3353	3.7752	3.7752	2.5625		1.7728	5.0360	5.0360	2.5625	3.7752	3.7752	4.3353
H20	2.1839	3.9633	2.1839	3.3519	3.4833	2.7696	1.1043	4.3110	2.7696	3.4833	2.5079	5.0040	2.5079	4.1680	3.7752	2.5625	4.3353	3.7752	1.7728		5.0360	5.0360	3.7752	4.3353	2.5625	3.7752
H21	3.3519	2.1839	3.9633	2.1839	2.7696	3.4833	4.3110	1.1043	2.7696	3.4833	4.1680	2.5079	5.0040	2.5079	2.5625	3.7752	3.7752	4.3353	5.0360	5.0360		1.7728	3.7752	2.5625	4.3353	3.7752
H22	3.9633	2.1839	3.3519	2.1839	3.4833	2.7696	4.3110	1.1043	3.4833	2.7696	5.0040	2.5079	4.1680	2.5079	3.7752	4.3353	2.5625	3.7752	5.0360	5.0360	1.7728		4.3353	3.7752	3.7752	2.5625
H23	2.1839	2.1839	3.3519	3.9633	1.1043	4.3110	2.7696	3.4833	3.4833	2.7696	2.5079	2.5079	4.1680	5.0040	3.7752	4.3353	3.7752	2.5625	2.5625	3.7752	3.7752	4.3353		1.7728	5.0360	5.0360
H24	2.1839	2.1839	3.9633	3.3519	1.1043	4.3110	3.4833	2.7696	2.7696	3.4833	2.5079	2.5079	5.0040	4.1680	2.5625	3.7752	4.3353	3.7752	3.7752	4.3353	2.5625	3.7752	1.7728		5.0360	5.0360
H25	3.3519	3.9633	2.1839	2.1839	4.3110	1.1043	2.7696	3.4833	2.7696	3.4833	4.1680	5.0040	2.5079	2.5079	3.7752	2.5625	3.7752	4.3353	3.7752	2.5625	4.3353	3.7752	5.0360	5.0360		1.7728
H26	3.9633	3.3519	2.1839	2.1839	4.3110	1.1043	3.4833	2.7696	3.4833	2.7696	5.0040	4.1680	2.5079	2.5079	4.3353	3.7752	2.5625	3.7752	4.3353	3.7752	3.7752	2.5625	5.0360	5.0360	1.7728

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	110.080
C1	C5	H24	110.080	C1	C7	C3	109.713
C1	C7	H19	110.080	C1	C7	H20	110.080
C1	C9	C4	109.713	C1	C9	H15	110.080
C1	C9	H16	110.080	C2	C5	H23	110.080
C2	C5	H24	110.080	C2	C8	C4	109.713
C2	C8	H21	110.080	C2	C8	H22	110.080
C2	C10	C3	109.713	C2	C10	H17	110.080
C2	C10	H18	110.080	C3	C6	C4	109.713
C3	C6	H25	110.080	C3	C6	H26	110.080
C3	C7	H19	110.080	C3	C7	H20	110.080
C3	C10	H17	110.080	C3	C10	H18	110.080
C4	C6	H25	110.080	C4	C6	H26	110.080
C4	C8	H21	110.080	C4	C8	H22	110.080
C4	C9	H15	110.080	C4	C9	H16	110.080
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	106.770	H17	C10	H18	106.770
H19	C7	H20	106.770	H21	C8	H22	106.770
H23	C5	H24	106.770	H25	C6	H26	106.770

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.070
2	C	-0.070
3	C	-0.070
4	C	-0.070
5	C	0.101
6	C	0.101
7	C	0.101
8	C	0.101
9	C	0.101
10	C	0.101
11	H	-0.042
12	H	-0.042
13	H	-0.042
14	H	-0.042
15	H	-0.013
16	H	-0.013
17	H	-0.013
18	H	-0.013
19	H	-0.013
20	H	-0.013
21	H	-0.013
22	H	-0.013
23	H	-0.013
24	H	-0.013
25	H	-0.013
26	H	-0.013

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	-64.051	0.000	0.000
y	0.000	-64.051	0.000
z	0.000	0.000	-64.051

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	14.906	0.000	0.000
y	0.000	14.906	0.000
z	0.000	0.000	14.906

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)