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All results from a given calculation for C9H20 (Nonane)

using model chemistry: PBEPBE/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/6-31G*
 hartrees
Energy at 0K-354.492307
Energy at 298.15K-354.513651
HF Energy-354.492307
Nuclear repulsion energy442.065109
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 PBEPBE/6-31G*
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 3057 3013 44.31      
2 A1 2979 2936 35.14      
3 A1 2965 2923 184.69      
4 A1 2958 2916 17.57      
5 A1 2947 2905 2.17      
6 A1 2946 2904 0.23      
7 A1 1497 1475 7.56      
8 A1 1489 1467 0.64      
9 A1 1475 1454 0.06      
10 A1 1468 1447 0.00      
11 A1 1464 1443 0.00      
12 A1 1390 1370 2.30      
13 A1 1375 1356 0.45      
14 A1 1337 1318 0.06      
15 A1 1255 1237 0.00      
16 A1 1133 1117 0.76      
17 A1 1064 1048 0.57      
18 A1 1031 1016 0.29      
19 A1 1007 992 0.33      
20 A1 885 872 1.34      
21 A1 483 476 0.05      
22 A1 282 278 0.03      
23 A1 236 233 0.01      
24 A1 59 59 0.00      
25 A2 3050 3006 0.00      
26 A2 3008 2965 0.00      
27 A2 2989 2946 0.00      
28 A2 2972 2930 0.00      
29 A2 1481 1460 0.00      
30 A2 1315 1296 0.00      
31 A2 1299 1280 0.00      
32 A2 1280 1262 0.00      
33 A2 1203 1186 0.00      
34 A2 1023 1009 0.00      
35 A2 890 877 0.00      
36 A2 764 753 0.00      
37 A2 722 712 0.00      
38 A2 243 239 0.00      
39 A2 166 163 0.00      
40 A2 102 101 0.00      
41 A2 72 71 0.00      
42 B1 3050 3007 109.18      
43 B1 3015 2972 174.30      
44 B1 2999 2957 1.74      
45 B1 2979 2937 0.15      
46 B1 2970 2927 0.04      
47 B1 1481 1460 13.82      
48 B1 1311 1293 0.13      
49 B1 1304 1285 0.76      
50 B1 1243 1225 0.00      
51 B1 1179 1162 0.10      
52 B1 962 948 0.64      
53 B1 820 808 1.20      
54 B1 732 722 1.85      
55 B1 722 712 8.30      
56 B1 242 239 0.00      
57 B1 160 157 0.00      
58 B1 122 121 0.00      
59 B1 45 45 0.00      
60 B2 3057 3013 32.60      
61 B2 2979 2936 49.13      
62 B2 2964 2921 0.16      
63 B2 2951 2909 0.00      
64 B2 2945 2903 0.04      
65 B2 1494 1472 0.74      
66 B2 1482 1461 0.93      
67 B2 1469 1448 0.70      
68 B2 1464 1443 0.07      
69 B2 1390 1370 1.04      
70 B2 1374 1354 0.32      
71 B2 1365 1345 1.79      
72 B2 1298 1280 2.52      
73 B2 1211 1193 4.11      
74 B2 1087 1072 5.52      
75 B2 1060 1045 0.06      
76 B2 1054 1039 0.04      
77 B2 991 977 0.05      
78 B2 886 874 3.14      
79 B2 445 439 0.12      
80 B2 386 380 0.03      
81 B2 154 152 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 59099.4 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 58254.3 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 PBEPBE/6-31G*
ABC
0.30868 0.01142 0.01122

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.360
C2 0.000 1.285 -0.480
C3 0.000 -1.285 -0.480
C4 0.000 2.570 0.360
C5 0.000 -2.570 0.360
C6 0.000 3.856 -0.479
C7 0.000 -3.856 -0.479
C8 0.000 5.132 0.371
C9 0.000 -5.132 0.371
H10 0.884 0.000 1.028
H11 -0.884 0.000 1.028
H12 0.884 1.285 -1.149
H13 -0.884 1.285 -1.149
H14 -0.884 -1.285 -1.149
H15 0.884 -1.285 -1.149
H16 0.884 2.570 1.029
H17 -0.884 2.570 1.029
H18 -0.884 -2.570 1.029
H19 0.884 -2.570 1.029
H20 -0.884 3.855 -1.146
H21 0.884 3.855 -1.146
H22 0.884 -3.855 -1.146
H23 -0.884 -3.855 -1.146
H24 0.000 6.039 -0.257
H25 -0.890 5.176 1.024
H26 0.890 5.176 1.024
H27 0.000 -6.039 -0.257
H28 0.890 -5.176 1.024
H29 -0.890 -5.176 1.024

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24 H25 H26 H27 H28 H29
C11.53551.53552.56992.56993.94603.94605.13215.13211.10861.10862.17032.17032.17032.17032.79952.79952.79952.79954.23164.23164.23164.23166.07095.29415.29416.07095.29415.2941
C21.53552.57041.53533.94572.57075.14113.94006.47352.17032.17031.10861.10862.79952.79952.17082.17084.23404.23402.79752.79755.25755.25754.75944.26574.26577.32806.69386.6938
C31.53552.57043.94571.53535.14112.57076.47353.94002.17032.17032.79952.79951.10861.10864.23404.23402.17082.17085.25755.25752.79752.79757.32806.69386.69384.75944.26574.2657
C42.56991.53533.94575.13981.53556.48042.56227.70202.79872.79872.17022.17024.23354.23351.10871.10875.25865.25862.16822.16826.65766.65763.52412.83312.83318.63147.82547.8254
C52.56993.94571.53535.13986.48041.53557.70202.56222.79872.79874.23354.23352.17022.17025.25865.25861.10871.10876.65766.65762.16822.16828.63147.82547.82543.52412.83312.8331
C63.94602.57075.14111.53556.48047.71191.53329.02814.23344.23342.79992.79995.25975.25972.16972.16976.65996.65991.10761.10767.78967.78962.19472.18932.18939.89789.19959.1995
C73.94605.14112.57076.48041.53557.71199.02811.53324.23344.23345.25975.25972.79992.79996.65996.65992.16972.16977.78967.78961.10761.10769.89789.19959.19952.19472.18932.1893
C85.13213.94006.47352.56227.70201.53329.028110.26425.24905.24904.22964.22966.65406.65402.78872.78877.78107.78102.17152.17159.15669.15661.10371.10481.104811.189210.367410.3674
C95.13216.47353.94007.70202.56229.02811.533210.26425.24905.24906.65406.65404.22964.22967.78107.78102.78872.78879.15669.15662.17152.171511.189210.367410.36741.10371.10481.1048
H101.10862.17032.17032.79872.79874.23344.23345.24905.24901.76892.52823.08563.08562.52822.57053.12033.12032.57054.76584.42554.42554.76586.23775.47215.17636.23775.17635.4721
H111.10862.17032.17032.79872.79874.23344.23345.24905.24901.76893.08562.52822.52823.08563.12032.57052.57053.12034.42554.76584.76584.42556.23775.17635.47216.23775.47215.1763
H122.17031.10862.79952.17024.23352.79995.25974.22966.65402.52823.08561.76903.12062.57082.52863.08604.76864.42833.11902.56925.13995.43574.91714.79684.45637.43176.81717.0444
H132.17031.10862.79952.17024.23352.79995.25974.22966.65403.08562.52821.76902.57083.12063.08602.52864.42834.76862.56923.11905.43575.13994.91714.45634.79687.43177.04446.8171
H142.17032.79951.10864.23352.17025.25972.79996.65404.22963.08562.52823.12062.57081.76904.76864.42832.52863.08605.13995.43573.11902.56927.43176.81717.04444.91714.79684.4563
H152.17032.79951.10864.23352.17025.25972.79996.65404.22962.52823.08562.57083.12061.76904.42834.76863.08602.52865.43575.13992.56923.11907.43177.04446.81714.91714.45634.7968
H162.79952.17084.23401.10875.25862.16976.65992.78877.78102.57053.12032.52863.08604.76864.42831.76895.43685.14103.08332.52586.78327.00993.80403.15292.60588.75037.74687.9475
H172.79952.17084.23401.10875.25862.16976.65992.78877.78103.12032.57053.08602.52864.42834.76861.76895.14105.43682.52583.08337.00996.78323.80402.60583.15298.75037.94757.7468
H182.79954.23402.17085.25861.10876.65992.16977.78102.78873.12032.57054.76864.42832.52863.08605.43685.14101.76896.78327.00993.08332.52588.75037.74687.94753.80403.15292.6058
H192.79954.23402.17085.25861.10876.65992.16977.78102.78872.57053.12034.42834.76863.08602.52865.14105.43681.76897.00996.78322.52583.08338.75037.94757.74683.80402.60583.1529
H204.23162.79755.25752.16826.65761.10767.78962.17159.15664.76584.42553.11902.56925.13995.43573.08332.52586.78327.00991.76797.90927.70912.51892.54063.09899.97309.45589.2879
H214.23162.79755.25752.16826.65761.10767.78962.17159.15664.42554.76582.56923.11905.43575.13992.52583.08337.00996.78321.76797.70917.90922.51893.09892.54069.97309.28799.4558
H224.23165.25752.79756.65762.16827.78961.10769.15662.17154.42554.76585.13995.43573.11902.56926.78327.00993.08332.52587.90927.70911.76799.97309.45589.28792.51892.54063.0989
H234.23165.25752.79756.65762.16827.78961.10769.15662.17154.76584.42555.43575.13992.56923.11907.00996.78322.52583.08337.70917.90921.76799.97309.28799.45582.51893.09892.5406
H246.07094.75947.32803.52418.63142.19479.89781.103711.18926.23776.23774.91714.91717.43177.43173.80403.80408.75038.75032.51892.51899.97309.97301.78291.782912.078811.323711.3237
H255.29414.26576.69382.83317.82542.18939.19951.104810.36745.47215.17634.79684.45636.81717.04443.15292.60587.74687.94752.54063.09899.45589.28791.78291.780811.323710.504710.3526
H265.29414.26576.69382.83317.82542.18939.19951.104810.36745.17635.47214.45634.79687.04446.81712.60583.15297.94757.74683.09892.54069.28799.45581.78291.780811.323710.352610.5047
H276.07097.32804.75948.63143.52419.89782.194711.18921.10376.23776.23777.43177.43174.91714.91718.75038.75033.80403.80409.97309.97302.51892.518912.078811.323711.32371.78291.7829
H285.29416.69384.26577.82542.83319.19952.189310.36741.10485.17635.47216.81717.04444.79684.45637.74687.94753.15292.60589.45589.28792.54063.098911.323710.504710.35261.78291.7808
H295.29416.69384.26577.82542.83319.19952.189310.36741.10485.47215.17637.04446.81714.45634.79687.94757.74682.60583.15299.28799.45583.09892.540611.323710.352610.50471.78291.7808

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.624 C1 C2 H12 109.270
C1 C2 H13 109.270 C1 C3 C5 113.624
C1 C3 H14 109.270 C1 C3 H15 109.270
C2 C1 C3 113.651 C2 C1 H10 109.264
C2 C1 H11 109.264 C2 C4 C6 113.678
C2 C4 H16 109.309 C2 C4 H17 109.309
C3 C1 H10 109.264 C3 C1 H11 109.264
C3 C5 C7 113.678 C3 C5 H18 109.309
C3 C5 H19 109.309 C4 C2 H12 109.269
C4 C2 H13 109.269 C4 C6 C8 113.221
C4 C6 H20 109.158 C4 C6 H21 109.158
C5 C3 H14 109.269 C5 C3 H15 109.269
C5 C7 C9 113.221 C5 C7 H22 109.158
C5 C7 H23 109.158 C6 C4 H16 109.211
C6 C4 H17 109.211 C6 C8 H24 111.634
C6 C8 H25 111.143 C6 C8 H26 111.143
C7 C5 H14 96.648 C7 C5 H15 96.648
C7 C9 H27 111.634 C7 C9 H28 111.143
C7 C9 H29 111.143 C8 C6 H20 109.573
C8 C6 H21 109.573 C9 C7 H22 109.573
C9 C7 H23 109.573 H10 C1 H11 105.837
H12 C2 H13 105.846 H14 C3 H15 105.846
H16 C4 H17 105.824 H18 C5 H19 105.824
H20 C6 H21 105.895 H22 C7 H23 105.895
H24 C8 H25 107.661 H24 C8 H26 107.661
H25 C8 H26 107.401 H27 C9 H28 107.661
H27 C9 H29 107.661 H28 C9 H29 107.401
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.282      
2 C -0.281      
3 C -0.281      
4 C -0.274      
5 C -0.274      
6 C -0.279      
7 C -0.279      
8 C -0.482      
9 C -0.482      
10 H 0.141      
11 H 0.141      
12 H 0.141      
13 H 0.141      
14 H 0.141      
15 H 0.141      
16 H 0.140      
17 H 0.140      
18 H 0.140      
19 H 0.140      
20 H 0.145      
21 H 0.145      
22 H 0.145      
23 H 0.145      
24 H 0.155      
25 H 0.155      
26 H 0.155      
27 H 0.155      
28 H 0.155      
29 H 0.155      


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 -0.051 0.051
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -60.168 0.000 0.000
y 0.000 -62.373 0.000
z 0.000 0.000 -61.698
Traceless
 xyz
x 1.867 0.000 0.000
y 0.000 -1.440 0.000
z 0.000 0.000 -0.427
Polar
3z2-r2-0.854
x2-y22.205
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 12.852 0.000 0.000
y 0.000 19.228 0.000
z 0.000 0.000 13.279


<r2> (average value of r2) Å2
<r2> 949.337
(<r2>)1/2 30.811