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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-354.518594
Energy at 298.15K-354.539942
HF Energy-354.518594
Nuclear repulsion energy442.227877
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 3060 3018 41.43      
2 A1 2978 2937 36.48      
3 A1 2967 2926 174.18      
4 A1 2959 2919 19.43      
5 A1 2948 2908 2.34      
6 A1 2947 2907 0.04      
7 A1 1479 1459 6.83      
8 A1 1471 1451 0.51      
9 A1 1458 1438 0.05      
10 A1 1451 1431 0.00      
11 A1 1447 1427 0.00      
12 A1 1375 1356 2.08      
13 A1 1365 1347 0.49      
14 A1 1326 1308 0.06      
15 A1 1244 1227 0.00      
16 A1 1128 1112 0.73      
17 A1 1060 1045 0.57      
18 A1 1027 1013 0.29      
19 A1 1002 988 0.32      
20 A1 881 869 1.33      
21 A1 483 476 0.05      
22 A1 281 277 0.03      
23 A1 236 233 0.01      
24 A1 59 59 0.00      
25 A2 3053 3011 0.00      
26 A2 3011 2970 0.00      
27 A2 2993 2952 0.00      
28 A2 2976 2936 0.00      
29 A2 1464 1444 0.00      
30 A2 1305 1287 0.00      
31 A2 1289 1271 0.00      
32 A2 1270 1252 0.00      
33 A2 1193 1177 0.00      
34 A2 1016 1002 0.00      
35 A2 884 872 0.00      
36 A2 760 749 0.00      
37 A2 719 709 0.00      
38 A2 243 239 0.00      
39 A2 166 164 0.00      
40 A2 102 101 0.00      
41 A2 72 71 0.00      
42 B1 3053 3011 100.88      
43 B1 3017 2976 167.46      
44 B1 3003 2962 1.34      
45 B1 2983 2942 0.16      
46 B1 2973 2933 0.04      
47 B1 1464 1444 12.72      
48 B1 1301 1284 0.14      
49 B1 1294 1276 0.73      
50 B1 1233 1216 0.00      
51 B1 1170 1154 0.10      
52 B1 955 942 0.63      
53 B1 815 803 1.18      
54 B1 728 718 1.82      
55 B1 719 709 8.46      
56 B1 242 239 0.00      
57 B1 160 157 0.00      
58 B1 123 121 0.00      
59 B1 45 45 0.00      
60 B2 3060 3018 30.48      
61 B2 2978 2937 47.65      
62 B2 2965 2924 0.29      
63 B2 2953 2912 0.00      
64 B2 2946 2906 0.05      
65 B2 1476 1456 0.68      
66 B2 1464 1444 0.81      
67 B2 1452 1432 0.66      
68 B2 1447 1427 0.06      
69 B2 1375 1357 0.89      
70 B2 1364 1345 0.39      
71 B2 1354 1336 1.67      
72 B2 1287 1270 2.53      
73 B2 1200 1184 4.07      
74 B2 1081 1066 5.18      
75 B2 1057 1042 0.06      
76 B2 1050 1036 0.05      
77 B2 987 974 0.05      
78 B2 882 870 3.19      
79 B2 445 439 0.12      
80 B2 385 380 0.03      
81 B2 154 152 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 58893.6 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 58086.8 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 PBEPBE/6-31G**
ABC
0.30922 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 3.855 -0.478
C7 0.000 -3.855 -0.478
C8 0.000 5.132 0.371
C9 0.000 -5.132 0.371
H10 0.883 0.000 1.028
H11 -0.883 0.000 1.028
H12 0.883 1.285 -1.148
H13 -0.883 1.285 -1.148
H14 -0.883 -1.285 -1.148
H15 0.883 -1.285 -1.148
H16 0.883 2.570 1.029
H17 -0.883 2.570 1.029
H18 -0.883 -2.570 1.029
H19 0.883 -2.570 1.029
H20 -0.883 3.854 -1.146
H21 0.883 3.854 -1.146
H22 0.883 -3.854 -1.146
H23 -0.883 -3.854 -1.146
H24 0.000 6.038 -0.256
H25 -0.889 5.176 1.023
H26 0.889 5.176 1.023
H27 0.000 -6.038 -0.256
H28 0.889 -5.176 1.023
H29 -0.889 -5.176 1.023

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
C11.53491.53492.56952.56953.94553.94555.13165.13161.10761.10762.16912.16912.16912.16912.79882.79882.79882.79884.23034.23034.23034.23036.06955.29385.29386.06955.29385.2938
C21.53492.57011.53483.94502.57045.14053.93956.47272.16902.16901.10761.10762.79872.79872.16962.16964.23304.23302.79642.79645.25635.25634.75844.26504.26507.32666.69316.6931
C31.53492.57013.94501.53485.14052.57046.47273.93952.16902.16902.79872.79871.10761.10764.23304.23302.16962.16965.25635.25632.79642.79647.32666.69316.69314.75844.26504.2650
C42.56951.53483.94505.13911.53516.47952.56217.70112.79802.79802.16902.16904.23254.23251.10771.10775.25775.25772.16682.16686.65616.65613.52292.83282.83288.62977.82487.8248
C52.56953.94501.53485.13916.47951.53517.70112.56212.79802.79804.23254.23252.16902.16905.25775.25771.10771.10776.65616.65612.16682.16688.62977.82487.82483.52292.83282.8328
C63.94552.57045.14051.53516.47957.71091.53279.02714.23244.23242.79922.79925.25885.25882.16862.16866.65886.65881.10651.10657.78817.78812.19392.18822.18829.89619.19879.1987
C73.94555.14052.57046.47951.53517.71099.02711.53274.23244.23245.25885.25882.79922.79926.65886.65882.16862.16867.78817.78811.10651.10659.89619.19879.19872.19392.18822.1882
C85.13163.93956.47272.56217.70111.53279.027110.26315.24835.24834.22874.22876.65306.65302.78822.78827.78017.78012.17062.17069.15499.15491.10231.10351.103511.187310.366710.3667
C95.13166.47273.93957.70112.56219.02711.532710.26315.24835.24836.65306.65304.22874.22877.78017.78012.78822.78829.15499.15492.17062.170611.187310.366710.36671.10231.10351.1035
H101.10762.16902.16902.79802.79804.23244.23245.24835.24831.76652.52723.08343.08342.52722.57013.11873.11872.57014.76374.42434.42434.76376.23605.47135.17636.23605.17635.4713
H111.10762.16902.16902.79802.79804.23244.23245.24835.24831.76653.08342.52722.52723.08343.11872.57012.57013.11874.42434.76374.76374.42436.23605.17635.47136.23605.47135.1763
H122.16911.10762.79872.16904.23252.79925.25884.22876.65302.52723.08341.76663.11892.57042.52773.08384.76684.42743.11702.56855.13885.43384.91594.79534.45587.43016.81647.0431
H132.16911.10762.79872.16904.23252.79925.25884.22876.65303.08342.52721.76662.57043.11893.08382.52774.42744.76682.56853.11705.43385.13884.91594.45584.79537.43017.04316.8164
H142.16912.79871.10764.23252.16905.25882.79926.65304.22873.08342.52723.11892.57041.76664.76684.42742.52773.08385.13885.43383.11702.56857.43016.81647.04314.91594.79534.4558
H152.16912.79871.10764.23252.16905.25882.79926.65304.22872.52723.08342.57043.11891.76664.42744.76683.08382.52775.43385.13882.56853.11707.43017.04316.81644.91594.45584.7953
H162.79882.16964.23301.10775.25772.16866.65882.78827.78012.57013.11872.52773.08384.76684.42741.76655.43545.14033.08102.52476.78187.00793.80243.15172.60628.74837.74647.9466
H172.79882.16964.23301.10775.25772.16866.65882.78827.78013.11872.57013.08382.52774.42744.76681.76655.14035.43542.52473.08107.00796.78183.80242.60623.15178.74837.94667.7464
H182.79884.23302.16965.25771.10776.65882.16867.78012.78823.11872.57014.76684.42742.52773.08385.43545.14031.76656.78187.00793.08102.52478.74837.74647.94663.80243.15172.6062
H192.79884.23302.16965.25771.10776.65882.16867.78012.78822.57013.11874.42744.76683.08382.52775.14035.43541.76657.00796.78182.52473.08108.74837.94667.74643.80242.60623.1517
H204.23032.79645.25632.16686.65611.10657.78812.17069.15494.76374.42433.11702.56855.13885.43383.08102.52476.78187.00791.76547.90697.70732.51832.53993.09699.97089.45429.2866
H214.23032.79645.25632.16686.65611.10657.78812.17069.15494.42434.76372.56853.11705.43385.13882.52473.08107.00796.78181.76547.70737.90692.51833.09692.53999.97089.28669.4542
H224.23035.25632.79646.65612.16687.78811.10659.15492.17064.42434.76375.13885.43383.11702.56856.78187.00793.08102.52477.90697.70731.76549.97089.45429.28662.51832.53993.0969
H234.23035.25632.79646.65612.16687.78811.10659.15492.17064.76374.42435.43385.13882.56853.11707.00796.78182.52473.08107.70737.90691.76549.97089.28669.45422.51833.09692.5399
H246.06954.75847.32663.52298.62972.19399.89611.102311.18736.23606.23604.91594.91597.43017.43013.80243.80248.74838.74832.51832.51839.97089.97081.78031.780312.076311.322111.3221
H255.29384.26506.69312.83287.82482.18829.19871.103510.36675.47135.17634.79534.45586.81647.04313.15172.60627.74647.94662.53993.09699.45429.28661.78031.778211.322110.504210.3526
H265.29384.26506.69312.83287.82482.18829.19871.103510.36675.17635.47134.45584.79537.04316.81642.60623.15177.94667.74643.09692.53999.28669.45421.78031.778211.322110.352610.5042
H276.06957.32664.75848.62973.52299.89612.193911.18731.10236.23606.23607.43017.43014.91594.91598.74838.74833.80243.80249.97089.97082.51832.518312.076311.322111.32211.78031.7803
H285.29386.69314.26507.82482.83289.19872.188210.36671.10355.17635.47136.81647.04314.79534.45587.74647.94663.15172.60629.45429.28662.53993.096911.322110.504210.35261.78031.7782
H295.29386.69314.26507.82482.83289.19872.188210.36671.10355.47135.17637.04316.81644.45584.79537.94667.74642.60623.15179.28669.45423.09692.539911.322110.352610.50421.78031.7782

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.662 C1 C2 H12 109.273
C1 C2 H13 109.273 C1 C3 C5 113.662
C1 C3 H14 109.273 C1 C3 H15 109.273
C2 C1 C3 113.690 C2 C1 H10 109.268
C2 C1 H11 109.268 C2 C4 C6 113.714
C2 C4 H16 109.315 C2 C4 H17 109.315
C3 C1 H10 109.268 C3 C1 H11 109.268
C3 C5 C7 113.714 C3 C5 H18 109.315
C3 C5 H19 109.315 C4 C2 H12 109.274
C4 C2 H13 109.274 C4 C6 C8 113.260
C4 C6 H20 109.146 C4 C6 H21 109.146
C5 C3 H14 109.274 C5 C3 H15 109.274
C5 C7 C9 113.260 C5 C7 H22 109.146
C5 C7 H23 109.146 C6 C4 H16 109.216
C6 C4 H17 109.216 C6 C8 H24 111.694
C6 C8 H25 111.165 C6 C8 H26 111.165
C7 C5 H14 96.676 C7 C5 H15 96.676
C7 C9 H27 111.694 C7 C9 H28 111.165
C7 C9 H29 111.165 C8 C6 H20 109.596
C8 C6 H21 109.596 C9 C7 H22 109.596
C9 C7 H23 109.596 H10 C1 H11 105.775
H12 C2 H13 105.783 H14 C3 H15 105.783
H16 C4 H17 105.760 H18 C5 H19 105.760
H20 C6 H21 105.826 H22 C7 H23 105.826
H24 C8 H25 107.627 H24 C8 H26 107.627
H25 C8 H26 107.357 H27 C9 H28 107.627
H27 C9 H29 107.627 H28 C9 H29 107.357
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 -0.211      
2 C -0.210      
3 C -0.210      
4 C -0.201      
5 C -0.201      
6 C -0.213      
7 C -0.213      
8 C -0.367      
9 C -0.367      
10 H 0.105      
11 H 0.105      
12 H 0.105      
13 H 0.105      
14 H 0.105      
15 H 0.105      
16 H 0.105      
17 H 0.105      
18 H 0.105      
19 H 0.105      
20 H 0.109      
21 H 0.109      
22 H 0.109      
23 H 0.109      
24 H 0.116      
25 H 0.118      
26 H 0.118      
27 H 0.116      
28 H 0.118      
29 H 0.118      


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 -0.045 0.045
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -60.288 0.000 0.000
y 0.000 -62.126 0.000
z 0.000 0.000 -61.641
Traceless
 xyz
x 1.596 0.000 0.000
y 0.000 -1.162 0.000
z 0.000 0.000 -0.434
Polar
3z2-r2-0.867
x2-y21.838
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 12.997 0.000 0.000
y 0.000 19.575 0.000
z 0.000 0.000 13.453


<r2> (average value of r2) Å2
<r2> 949.017
(<r2>)1/2 30.806