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All results from a given calculation for C10H16 (adamantane)

using model chemistry: mPW1PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-390.744303
Energy at 298.15K-390.765504
Nuclear repulsion energy598.671873
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)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3067 2934 0.00      
2 A1 3031 2900 0.00      
3 A1 1522 1456 0.00      
4 A1 1061 1015 0.00      
5 A1 771 738 0.00      
6 A2 1137 1088 0.00      
7 E 3035 2903 0.00      
7 E 3035 2903 0.00      
8 E 1485 1420 0.00      
8 E 1485 1420 0.00      
9 E 1419 1357 0.00      
9 E 1419 1357 0.00      
10 E 1246 1193 0.00      
10 E 1246 1193 0.00      
11 E 940 899 0.00      
11 E 940 899 0.00      
12 E 416 398 0.00      
12 E 416 398 0.00      
13 T1 3076 2943 0.00      
13 T1 3076 2943 0.00      
13 T1 3076 2943 0.00      
14 T1 1354 1295 0.00      
14 T1 1354 1295 0.00      
14 T1 1354 1295 0.00      
15 T1 1335 1277 0.00      
15 T1 1335 1277 0.00      
15 T1 1335 1277 0.00      
16 T1 1136 1087 0.00      
16 T1 1136 1087 0.00      
16 T1 1136 1087 0.00      
17 T1 1077 1030 0.00      
17 T1 1077 1030 0.00      
17 T1 1077 1030 0.00      
18 T1 904 864 0.00      
18 T1 904 864 0.00      
18 T1 904 864 0.00      
19 T1 344 329 0.00      
19 T1 344 329 0.00      
19 T1 344 329 0.00      
20 T2 3080 2947 82.00      
20 T2 3080 2947 82.00      
20 T2 3080 2947 82.00      
21 T2 3057 2925 137.40      
21 T2 3057 2925 137.40      
21 T2 3057 2925 137.40      
22 T2 3033 2902 35.98      
22 T2 3033 2902 35.98      
22 T2 3033 2902 35.98      
23 T2 1499 1434 12.59      
23 T2 1499 1434 12.59      
23 T2 1499 1434 12.59      
24 T2 1393 1333 1.22      
24 T2 1393 1333 1.22      
24 T2 1393 1333 1.22      
25 T2 1356 1297 0.12      
25 T2 1356 1297 0.12      
25 T2 1356 1297 0.12      
26 T2 1129 1080 3.59      
26 T2 1129 1080 3.59      
26 T2 1129 1080 3.59      
27 T2 994 951 2.08      
27 T2 994 951 2.08      
27 T2 994 951 2.08      
28 T2 834 798 0.76      
28 T2 834 798 0.76      
28 T2 834 798 0.76      
29 T2 660 632 0.00      
29 T2 660 632 0.00      
29 T2 660 632 0.00      
30 T2 457 437 0.06      
30 T2 457 437 0.06      
30 T2 457 437 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 53911.1 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 51576.8 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**
ABC
0.05660 0.05660 0.05660

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is Td

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 2.421 -0.623 0.623
H16 2.421 0.623 -0.623
H17 -2.421 -0.623 -0.623
H18 -2.421 0.623 0.623
H19 -0.623 2.421 0.623
H20 0.623 2.421 -0.623
H21 0.623 -2.421 0.623
H22 -0.623 -2.421 -0.623
H23 -0.623 0.623 2.421
H24 0.623 -0.623 2.421
H25 0.623 0.623 -2.421
H26 -0.623 -0.623 -2.421

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
C12.50782.50782.50781.53342.93711.53342.93711.53342.93711.09493.46003.46003.46002.16872.16873.93693.32912.16872.16873.32913.93692.16872.16873.32913.9369
C22.50782.50782.50781.53342.93712.93711.53342.93711.53343.46001.09493.46003.46003.32913.93692.16872.16873.32913.93692.16872.16872.16872.16873.93693.3291
C32.50782.50782.50782.93711.53341.53342.93712.93711.53343.46003.46001.09493.46003.93693.32912.16872.16872.16872.16873.93693.32913.32913.93692.16872.1687
C42.50782.50782.50782.93711.53342.93711.53341.53342.93713.46003.46003.46001.09492.16872.16873.32913.93693.93693.32912.16872.16873.93693.32912.16872.1687
C51.53341.53342.93712.93713.53872.50222.50222.50222.50222.16242.16243.92753.92752.75073.46023.46022.75072.75073.46022.75073.46021.09571.09574.28234.2823
C62.93712.93711.53341.53343.53872.50222.50222.50222.50223.92753.92752.16242.16243.46022.75072.75073.46023.46022.75073.46022.75074.28234.28231.09571.0957
C71.53342.93711.53342.93712.50222.50223.53872.50222.50222.16243.92752.16243.92753.46022.75073.46022.75071.09571.09574.28234.28232.75073.46022.75073.4602
C82.93711.53342.93711.53342.50222.50223.53872.50222.50223.92752.16243.92752.16242.75073.46022.75073.46024.28234.28231.09571.09573.46022.75073.46022.7507
C91.53342.93712.93711.53342.50222.50222.50222.50223.53872.16243.92753.92752.16241.09571.09574.28234.28233.46022.75072.75073.46023.46022.75072.75073.4602
C102.93711.53341.53342.93712.50222.50222.50222.50223.53873.92752.16242.16243.92754.28234.28231.09571.09572.75073.46023.46022.75072.75073.46023.46022.7507
H111.09493.46003.46003.46002.16243.92752.16243.92752.16243.92754.29574.29574.29572.49072.49074.96964.13902.49072.49074.13904.96962.49072.49074.13904.9696
H123.46001.09493.46003.46002.16243.92753.92752.16243.92752.16244.29574.29574.29574.13904.96962.49072.49074.13904.96962.49072.49072.49072.49074.96964.1390
H133.46003.46001.09493.46003.92752.16242.16243.92753.92752.16244.29574.29574.29574.96964.13902.49072.49072.49072.49074.96964.13904.13904.96962.49072.4907
H143.46003.46003.46001.09493.92752.16243.92752.16242.16243.92754.29574.29574.29572.49072.49074.13904.96964.96964.13902.49072.49074.96964.13902.49072.4907
H152.16873.32913.93692.16872.75073.46023.46022.75071.09574.28232.49074.13904.96962.49071.76115.00055.00054.30503.74882.54393.74883.74882.54393.74884.3050
H162.16873.93693.32912.16873.46022.75072.75073.46021.09574.28232.49074.96964.13902.49071.76115.00055.00053.74882.54393.74884.30504.30503.74882.54393.7488
H173.93692.16872.16873.32913.46022.75073.46022.75074.28231.09574.96962.49072.49074.13905.00055.00051.76113.74884.30503.74882.54393.74884.30503.74882.5439
H183.32912.16872.16873.93692.75073.46022.75073.46024.28231.09574.13902.49072.49074.96965.00055.00051.76112.54393.74884.30503.74882.54393.74884.30503.7488
H192.16873.32912.16873.93692.75073.46021.09574.28233.46022.75072.49074.13902.49074.96964.30503.74883.74882.54391.76115.00055.00052.54393.74883.74884.3050
H202.16873.93692.16873.32913.46022.75071.09574.28232.75073.46022.49074.96962.49074.13903.74882.54394.30503.74881.76115.00055.00053.74884.30502.54393.7488
H213.32912.16873.93692.16872.75073.46024.28231.09572.75073.46024.13902.49074.96962.49072.54393.74883.74884.30505.00055.00051.76113.74882.54394.30503.7488
H223.93692.16873.32912.16873.46022.75074.28231.09573.46022.75074.96962.49074.13902.49073.74884.30502.54393.74885.00055.00051.76114.30503.74883.74882.5439
H232.16872.16873.32913.93691.09574.28232.75073.46023.46022.75072.49072.49074.13904.96963.74884.30503.74882.54392.54393.74883.74884.30501.76115.00055.0005
H242.16872.16873.93693.32911.09574.28233.46022.75072.75073.46022.49072.49074.96964.13902.54393.74884.30503.74883.74884.30502.54393.74881.76115.00055.0005
H253.32913.93692.16872.16874.28231.09572.75073.46022.75073.46024.13904.96962.49072.49073.74882.54393.74884.30503.74882.54394.30503.74885.00055.00051.7611
H263.93693.32912.16872.16874.28231.09573.46022.75073.46022.75074.96964.13902.49072.49074.30503.74882.54393.74884.30503.74883.74882.54395.00055.00051.7611

picture of adamantane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C5 C2 109.710 C1 C5 H23 110.035
C1 C5 H24 110.035 C1 C7 C3 109.710
C1 C7 H19 110.035 C1 C7 H20 110.035
C1 C9 C4 109.710 C1 C9 H15 110.035
C1 C9 H16 110.035 C2 C5 H23 110.035
C2 C5 H24 110.035 C2 C8 C4 109.710
C2 C8 H21 110.035 C2 C8 H22 110.035
C2 C10 C3 109.710 C2 C10 H17 110.035
C2 C10 H18 110.035 C3 C6 C4 109.710
C3 C6 H25 110.035 C3 C6 H26 110.035
C3 C7 H19 110.035 C3 C7 H20 110.035
C3 C10 H17 110.035 C3 C10 H18 110.035
C4 C6 H25 110.035 C4 C6 H26 110.035
C4 C8 H21 110.035 C4 C8 H22 110.035
C4 C9 H15 110.035 C4 C9 H16 110.035
C5 C1 C7 109.351 C5 C1 C9 109.351
C5 C1 H11 109.591 C5 C2 C8 109.351
C5 C2 C10 109.351 C5 C2 H12 109.591
C6 C3 C7 109.351 C6 C3 C10 109.351
C6 C3 H13 109.591 C6 C4 C8 109.351
C6 C4 C9 109.351 C6 C4 H14 109.591
C7 C1 C9 109.351 C7 C1 H11 109.591
C7 C3 C10 109.351 C7 C3 H13 109.591
C8 C2 C10 109.351 C8 C2 H12 109.591
C8 C4 C9 109.351 C8 C4 H14 109.591
C9 C1 H11 109.591 C9 C4 H14 109.591
C10 C2 H12 109.591 C10 C3 H13 109.591
H15 C9 H16 106.952 H17 C10 H18 106.952
H19 C7 H20 106.952 H21 C8 H22 106.952
H23 C5 H24 106.952 H25 C6 H26 106.952
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.219      
2 C -0.219      
3 C -0.219      
4 C -0.219      
5 C -0.189      
6 C -0.189      
7 C -0.189      
8 C -0.189      
9 C -0.189      
10 C -0.189      
11 H 0.126      
12 H 0.126      
13 H 0.126      
14 H 0.126      
15 H 0.125      
16 H 0.125      
17 H 0.125      
18 H 0.125      
19 H 0.125      
20 H 0.125      
21 H 0.125      
22 H 0.125      
23 H 0.125      
24 H 0.125      
25 H 0.125      
26 H 0.125      


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
 xyz
x -63.324 0.000 0.000
y 0.000 -63.324 0.000
z 0.000 0.000 -63.324
Traceless
 xyz
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000
Polar
3z2-r20.000
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 14.879 0.000 0.000
y 0.000 14.879 0.000
z 0.000 0.000 14.879


<r2> (average value of r2) Å2
<r2> 316.199
(<r2>)1/2 17.782