CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-388.138297
Energy at 298.15K	-388.159894
HF Energy	-388.138297
Nuclear repulsion energy	598.974772

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	2900	0.00
2	A₁	3148	2861	0.00
3	A₁	1647	1496	0.00
4	A₁	1141	1037	0.00
5	A₁	797	724	0.00
6	A₂	1218	1106	0.00
7	E	3149	2862	0.00
7	E	3149	2862	0.00
8	E	1609	1462	0.00
8	E	1609	1462	0.00
9	E	1529	1390	0.00
9	E	1529	1390	0.00
10	E	1340	1218	0.00
10	E	1340	1218	0.00
11	E	968	880	0.00
11	E	968	880	0.00
12	E	432	392	0.00
12	E	432	392	0.00
13	T₁	3179	2888	0.00
13	T₁	3179	2888	0.00
13	T₁	3179	2888	0.00
14	T₁	1472	1337	0.00
14	T₁	1472	1337	0.00
14	T₁	1472	1337	0.00
15	T₁	1436	1304	0.00
15	T₁	1436	1304	0.00
15	T₁	1436	1304	0.00
16	T₁	1229	1117	0.00
16	T₁	1229	1117	0.00
16	T₁	1229	1117	0.00
17	T₁	1124	1022	0.00
17	T₁	1124	1022	0.00
17	T₁	1124	1022	0.00
18	T₁	969	880	0.00
18	T₁	969	880	0.00
18	T₁	969	880	0.00
19	T₁	337	306	0.00
19	T₁	337	306	0.00
19	T₁	337	306	0.00
20	T₂	3190	2899	152.81
20	T₂	3190	2899	152.81
20	T₂	3190	2899	152.81
21	T₂	3176	2886	165.82
21	T₂	3176	2886	165.82
21	T₂	3176	2886	165.82
22	T₂	3149	2861	23.56
22	T₂	3149	2861	23.56
22	T₂	3149	2861	23.56
23	T₂	1624	1475	7.78
23	T₂	1624	1475	7.78
23	T₂	1624	1475	7.78
24	T₂	1514	1376	0.13
24	T₂	1514	1376	0.13
24	T₂	1514	1376	0.13
25	T₂	1473	1339	0.21
25	T₂	1473	1339	0.21
25	T₂	1473	1339	0.21
26	T₂	1209	1099	4.08
26	T₂	1209	1099	4.08
26	T₂	1209	1099	4.08
27	T₂	1042	947	0.94
27	T₂	1042	947	0.94
27	T₂	1042	947	0.94
28	T₂	849	771	0.46
28	T₂	849	771	0.46
28	T₂	849	771	0.46
29	T₂	695	631	0.02
29	T₂	695	631	0.02
29	T₂	695	631	0.02
30	T₂	476	433	0.04
30	T₂	476	433	0.04
30	T₂	476	433	0.04

Unscaled Zero Point Vibrational Energy (zpe) 56812.0 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 51619.4 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 HF/TZVP

A	B	C
0.05658	0.05658	0.05658

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

Geometric Data calculated at HF/TZVP

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	1.771
C6	0.000	0.000	-1.771
C7	0.000	1.771	0.000
C8	0.000	-1.771	0.000
C9	1.771	0.000	0.000
C10	-1.771	0.000	0.000
H11	1.515	1.515	1.515
H12	-1.515	-1.515	1.515
H13	-1.515	1.515	-1.515
H14	1.515	-1.515	-1.515
H15	2.418	-0.618	0.618
H16	2.418	0.618	-0.618
H17	-2.418	-0.618	-0.618
H18	-2.418	0.618	0.618
H19	-0.618	2.418	0.618
H20	0.618	2.418	-0.618
H21	0.618	-2.418	0.618
H22	-0.618	-2.418	-0.618
H23	-0.618	0.618	2.418
H24	0.618	-0.618	2.418
H25	0.618	0.618	-2.418
H26	-0.618	-0.618	-2.418

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		2.5081	2.5081	2.5081	1.5343	2.9385	1.5343	2.9385	1.5343	2.9385	1.0876	3.4537	3.4537	3.4537	2.1635	2.1635	3.9305	3.3267	2.1635	2.1635	3.3267	3.9305	2.1635	2.1635	3.3267	3.9305
C2	2.5081		2.5081	2.5081	1.5343	2.9385	2.9385	1.5343	2.9385	1.5343	3.4537	1.0876	3.4537	3.4537	3.3267	3.9305	2.1635	2.1635	3.3267	3.9305	2.1635	2.1635	2.1635	2.1635	3.9305	3.3267
C3	2.5081	2.5081		2.5081	2.9385	1.5343	1.5343	2.9385	2.9385	1.5343	3.4537	3.4537	1.0876	3.4537	3.9305	3.3267	2.1635	2.1635	2.1635	2.1635	3.9305	3.3267	3.3267	3.9305	2.1635	2.1635
C4	2.5081	2.5081	2.5081		2.9385	1.5343	2.9385	1.5343	1.5343	2.9385	3.4537	3.4537	3.4537	1.0876	2.1635	2.1635	3.3267	3.9305	3.9305	3.3267	2.1635	2.1635	3.9305	3.3267	2.1635	2.1635
C5	1.5343	1.5343	2.9385	2.9385		3.5415	2.5042	2.5042	2.5042	2.5042	2.1574	2.1574	3.9221	3.9221	2.7493	3.4545	3.4545	2.7493	2.7493	3.4545	2.7493	3.4545	1.0873	1.0873	4.2790	4.2790
C6	2.9385	2.9385	1.5343	1.5343	3.5415		2.5042	2.5042	2.5042	2.5042	3.9221	3.9221	2.1574	2.1574	3.4545	2.7493	2.7493	3.4545	3.4545	2.7493	3.4545	2.7493	4.2790	4.2790	1.0873	1.0873
C7	1.5343	2.9385	1.5343	2.9385	2.5042	2.5042		3.5415	2.5042	2.5042	2.1574	3.9221	2.1574	3.9221	3.4545	2.7493	3.4545	2.7493	1.0873	1.0873	4.2790	4.2790	2.7493	3.4545	2.7493	3.4545
C8	2.9385	1.5343	2.9385	1.5343	2.5042	2.5042	3.5415		2.5042	2.5042	3.9221	2.1574	3.9221	2.1574	2.7493	3.4545	2.7493	3.4545	4.2790	4.2790	1.0873	1.0873	3.4545	2.7493	3.4545	2.7493
C9	1.5343	2.9385	2.9385	1.5343	2.5042	2.5042	2.5042	2.5042		3.5415	2.1574	3.9221	3.9221	2.1574	1.0873	1.0873	4.2790	4.2790	3.4545	2.7493	2.7493	3.4545	3.4545	2.7493	2.7493	3.4545
C10	2.9385	1.5343	1.5343	2.9385	2.5042	2.5042	2.5042	2.5042	3.5415		3.9221	2.1574	2.1574	3.9221	4.2790	4.2790	1.0873	1.0873	2.7493	3.4545	3.4545	2.7493	2.7493	3.4545	3.4545	2.7493
H11	1.0876	3.4537	3.4537	3.4537	2.1574	3.9221	2.1574	3.9221	2.1574	3.9221		4.2842	4.2842	4.2842	2.4835	2.4835	4.9559	4.1324	2.4835	2.4835	4.1324	4.9559	2.4835	2.4835	4.1324	4.9559
H12	3.4537	1.0876	3.4537	3.4537	2.1574	3.9221	3.9221	2.1574	3.9221	2.1574	4.2842		4.2842	4.2842	4.1324	4.9559	2.4835	2.4835	4.1324	4.9559	2.4835	2.4835	2.4835	2.4835	4.9559	4.1324
H13	3.4537	3.4537	1.0876	3.4537	3.9221	2.1574	2.1574	3.9221	3.9221	2.1574	4.2842	4.2842		4.2842	4.9559	4.1324	2.4835	2.4835	2.4835	2.4835	4.9559	4.1324	4.1324	4.9559	2.4835	2.4835
H14	3.4537	3.4537	3.4537	1.0876	3.9221	2.1574	3.9221	2.1574	2.1574	3.9221	4.2842	4.2842	4.2842		2.4835	2.4835	4.1324	4.9559	4.9559	4.1324	2.4835	2.4835	4.9559	4.1324	2.4835	2.4835
H15	2.1635	3.3267	3.9305	2.1635	2.7493	3.4545	3.4545	2.7493	1.0873	4.2790	2.4835	4.1324	4.9559	2.4835		1.7471	4.9916	4.9916	4.2933	3.7395	2.5462	3.7395	3.7395	2.5462	3.7395	4.2933
H16	2.1635	3.9305	3.3267	2.1635	3.4545	2.7493	2.7493	3.4545	1.0873	4.2790	2.4835	4.9559	4.1324	2.4835	1.7471		4.9916	4.9916	3.7395	2.5462	3.7395	4.2933	4.2933	3.7395	2.5462	3.7395
H17	3.9305	2.1635	2.1635	3.3267	3.4545	2.7493	3.4545	2.7493	4.2790	1.0873	4.9559	2.4835	2.4835	4.1324	4.9916	4.9916		1.7471	3.7395	4.2933	3.7395	2.5462	3.7395	4.2933	3.7395	2.5462
H18	3.3267	2.1635	2.1635	3.9305	2.7493	3.4545	2.7493	3.4545	4.2790	1.0873	4.1324	2.4835	2.4835	4.9559	4.9916	4.9916	1.7471		2.5462	3.7395	4.2933	3.7395	2.5462	3.7395	4.2933	3.7395
H19	2.1635	3.3267	2.1635	3.9305	2.7493	3.4545	1.0873	4.2790	3.4545	2.7493	2.4835	4.1324	2.4835	4.9559	4.2933	3.7395	3.7395	2.5462		1.7471	4.9916	4.9916	2.5462	3.7395	3.7395	4.2933
H20	2.1635	3.9305	2.1635	3.3267	3.4545	2.7493	1.0873	4.2790	2.7493	3.4545	2.4835	4.9559	2.4835	4.1324	3.7395	2.5462	4.2933	3.7395	1.7471		4.9916	4.9916	3.7395	4.2933	2.5462	3.7395
H21	3.3267	2.1635	3.9305	2.1635	2.7493	3.4545	4.2790	1.0873	2.7493	3.4545	4.1324	2.4835	4.9559	2.4835	2.5462	3.7395	3.7395	4.2933	4.9916	4.9916		1.7471	3.7395	2.5462	4.2933	3.7395
H22	3.9305	2.1635	3.3267	2.1635	3.4545	2.7493	4.2790	1.0873	3.4545	2.7493	4.9559	2.4835	4.1324	2.4835	3.7395	4.2933	2.5462	3.7395	4.9916	4.9916	1.7471		4.2933	3.7395	3.7395	2.5462
H23	2.1635	2.1635	3.3267	3.9305	1.0873	4.2790	2.7493	3.4545	3.4545	2.7493	2.4835	2.4835	4.1324	4.9559	3.7395	4.2933	3.7395	2.5462	2.5462	3.7395	3.7395	4.2933		1.7471	4.9916	4.9916
H24	2.1635	2.1635	3.9305	3.3267	1.0873	4.2790	3.4545	2.7493	2.7493	3.4545	2.4835	2.4835	4.9559	4.1324	2.5462	3.7395	4.2933	3.7395	3.7395	4.2933	2.5462	3.7395	1.7471		4.9916	4.9916
H25	3.3267	3.9305	2.1635	2.1635	4.2790	1.0873	2.7493	3.4545	2.7493	3.4545	4.1324	4.9559	2.4835	2.4835	3.7395	2.5462	3.7395	4.2933	3.7395	2.5462	4.2933	3.7395	4.9916	4.9916		1.7471
H26	3.9305	3.3267	2.1635	2.1635	4.2790	1.0873	3.4545	2.7493	3.4545	2.7493	4.9559	4.1324	2.4835	2.4835	4.2933	3.7395	2.5462	3.7395	4.2933	3.7395	3.7395	2.5462	4.9916	4.9916	1.7471

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.641	C1	C5	H23	110.063
C1	C5	H24	110.063	C1	C7	C3	109.641
C1	C7	H19	110.063	C1	C7	H20	110.063
C1	C9	C4	109.641	C1	C9	H15	110.063
C1	C9	H16	110.063	C2	C5	H23	110.063
C2	C5	H24	110.063	C2	C8	C4	109.641
C2	C8	H21	110.063	C2	C8	H22	110.063
C2	C10	C3	109.641	C2	C10	H17	110.063
C2	C10	H18	110.063	C3	C6	C4	109.641
C3	C6	H25	110.063	C3	C6	H26	110.063
C3	C7	H19	110.063	C3	C7	H20	110.063
C3	C10	H17	110.063	C3	C10	H18	110.063
C4	C6	H25	110.063	C4	C6	H26	110.063
C4	C8	H21	110.063	C4	C8	H22	110.063
C4	C9	H15	110.063	C4	C9	H16	110.063
C5	C1	C7	109.386	C5	C1	C9	109.386
C5	C1	H11	109.556	C5	C2	C8	109.386
C5	C2	C10	109.386	C5	C2	H12	109.556
C6	C3	C7	109.386	C6	C3	C10	109.386
C6	C3	H13	109.556	C6	C4	C8	109.386
C6	C4	C9	109.386	C6	C4	H14	109.556
C7	C1	C9	109.386	C7	C1	H11	109.556
C7	C3	C10	109.386	C7	C3	H13	109.556
C8	C2	C10	109.386	C8	C2	H12	109.556
C8	C4	C9	109.386	C8	C4	H14	109.556
C9	C1	H11	109.556	C9	C4	H14	109.556
C10	C2	H12	109.556	C10	C3	H13	109.556
H15	C9	H16	106.913	H17	C10	H18	106.913
H19	C7	H20	106.913	H21	C8	H22	106.913
H23	C5	H24	106.913	H25	C6	H26	106.913

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.190
2	C	0.190
3	C	0.190
4	C	0.190
5	C	-0.402
6	C	-0.402
7	C	-0.402
8	C	-0.402
9	C	-0.402
10	C	-0.402
11	H	0.137
12	H	0.137
13	H	0.137
14	H	0.137
15	H	0.092
16	H	0.092
17	H	0.092
18	H	0.092
19	H	0.092
20	H	0.092
21	H	0.092
22	H	0.092
23	H	0.092
24	H	0.092
25	H	0.092
26	H	0.092

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	-64.131	0.000	0.000
y	0.000	-64.131	0.000
z	0.000	0.000	-64.131

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	14.411	0.000	0.000
y	0.000	14.411	0.000
z	0.000	0.000	14.411

<r²> (average value of r²) Å²

<r²>	316.523
(<r²>)^1/2	17.791

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: HF/TZVP

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)