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All results from a given calculation for C9H20 (Nonane)

using model chemistry: B2PLYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/TZVP
 hartrees
Energy at 0K-354.713165
Energy at 298.15K-354.734776
HF Energy-354.262281
Nuclear repulsion energy445.161872
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 B2PLYP/TZVP
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 3123 2981 50.79      
2 A1 3051 2912 51.40      
3 A1 3046 2907 173.66      
4 A1 3038 2900 14.27      
5 A1 3029 2890 1.09      
6 A1 3027 2889 1.25      
7 A1 1533 1463 14.33      
8 A1 1524 1454 0.78      
9 A1 1512 1443 0.10      
10 A1 1506 1437 0.00      
11 A1 1502 1434 0.00      
12 A1 1431 1366 2.76      
13 A1 1421 1356 0.87      
14 A1 1385 1322 0.11      
15 A1 1301 1242 0.00      
16 A1 1169 1116 0.55      
17 A1 1084 1035 0.52      
18 A1 1046 998 0.34      
19 A1 1033 986 0.13      
20 A1 905 864 0.67      
21 A1 501 478 0.01      
22 A1 293 279 0.00      
23 A1 242 231 0.00      
24 A1 62 59 0.00      
25 A2 3120 2978 0.00      
26 A2 3087 2946 0.00      
27 A2 3068 2928 0.00      
28 A2 3052 2913 0.00      
29 A2 1517 1448 0.00      
30 A2 1354 1292 0.00      
31 A2 1337 1276 0.00      
32 A2 1321 1260 0.00      
33 A2 1246 1189 0.00      
34 A2 1055 1007 0.00      
35 A2 922 880 0.00      
36 A2 793 757 0.00      
37 A2 743 709 0.00      
38 A2 244 233 0.00      
39 A2 156 149 0.00      
40 A2 99 95 0.00      
41 A2 59 56 0.00      
42 B1 3120 2978 138.57      
43 B1 3095 2954 155.29      
44 B1 3078 2938 1.69      
45 B1 3058 2919 0.16      
46 B1 3050 2911 0.05      
47 B1 1517 1448 14.50      
48 B1 1350 1288 0.09      
49 B1 1343 1282 1.09      
50 B1 1284 1226 0.08      
51 B1 1222 1167 0.01      
52 B1 994 948 0.26      
53 B1 851 812 0.50      
54 B1 757 723 0.91      
55 B1 735 702 4.42      
56 B1 243 232 0.00      
57 B1 154 147 0.00      
58 B1 110 105 0.00      
59 B1 42 41 0.00      
60 B2 3123 2981 34.31      
61 B2 3050 2911 49.56      
62 B2 3044 2905 0.16      
63 B2 3032 2893 0.06      
64 B2 3026 2888 0.01      
65 B2 1529 1459 0.73      
66 B2 1517 1448 1.20      
67 B2 1507 1439 0.61      
68 B2 1502 1434 0.01      
69 B2 1431 1366 1.60      
70 B2 1419 1354 0.44      
71 B2 1411 1347 1.17      
72 B2 1347 1285 1.28      
73 B2 1253 1196 1.34      
74 B2 1121 1070 3.36      
75 B2 1082 1033 0.00      
76 B2 1072 1023 0.05      
77 B2 1005 959 0.14      
78 B2 910 869 1.96      
79 B2 460 439 0.10      
80 B2 400 382 0.04      
81 B2 161 153 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 60671.0 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 57904.4 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 B2PLYP/TZVP
ABC
0.31355 0.01156 0.01136

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.358
C2 0.000 1.278 -0.479
C3 0.000 -1.278 -0.479
C4 0.000 2.555 0.359
C5 0.000 -2.555 0.359
C6 0.000 3.833 -0.478
C7 0.000 -3.833 -0.478
C8 0.000 5.103 0.371
C9 0.000 -5.103 0.371
H10 0.876 0.000 1.015
H11 -0.876 0.000 1.015
H12 0.876 1.278 -1.136
H13 -0.876 1.278 -1.136
H14 -0.876 -1.278 -1.136
H15 0.876 -1.278 -1.136
H16 0.876 2.555 1.015
H17 -0.876 2.555 1.015
H18 -0.876 -2.555 1.015
H19 0.876 -2.555 1.015
H20 -0.876 3.832 -1.133
H21 0.876 3.832 -1.133
H22 0.876 -3.832 -1.133
H23 -0.876 -3.832 -1.133
H24 0.000 5.999 -0.250
H25 -0.881 5.143 1.014
H26 0.881 5.143 1.014
H27 0.000 -5.999 -0.250
H28 0.881 -5.143 1.014
H29 -0.881 -5.143 1.014

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
C11.52781.52782.55482.55483.92343.92345.10285.10281.09491.09492.15232.15232.15232.15232.77962.77962.77962.77964.20444.20444.20444.20446.02995.25855.25856.02995.25855.2585
C21.52782.55521.52763.92302.55575.11103.91866.43682.15232.15231.09491.09492.77992.77992.15242.15244.20584.20582.77852.77855.22545.22544.72714.23624.23627.28046.65026.6502
C31.52782.55523.92301.52765.11102.55576.43683.91862.15232.15232.77992.77991.09491.09494.20584.20582.15242.15245.22545.22542.77852.77857.28046.65026.65024.72714.23624.2362
C42.55481.52763.92305.10961.52776.44262.54807.65762.77952.77952.15232.15234.20574.20571.09501.09505.22565.22562.15032.15036.61716.61713.49772.81122.81128.57567.77537.7753
C52.55483.92301.52765.10966.44261.52777.65762.54802.77952.77954.20574.20572.15232.15235.22565.22561.09501.09506.61716.61712.15032.15038.57567.77537.77533.49772.81122.8112
C63.92342.55575.11101.52776.44267.66671.52718.97634.20594.20592.78092.78095.22715.22712.15202.15206.61856.61851.09381.09387.74327.74322.17772.17162.17169.83519.14169.1416
C73.92345.11102.55576.44261.52777.66678.97631.52714.20594.20595.22715.22712.78092.78096.61856.61852.15202.15207.74327.74321.09381.09389.83519.14169.14162.17772.17162.1716
C85.10283.91866.43682.54807.65761.52718.976310.20555.21735.21734.20374.20376.61426.61422.77042.77047.73437.73432.15512.15519.10309.10301.09081.09161.091611.119310.303210.3032
C95.10286.43683.91867.65762.54808.97631.527110.20555.21735.21736.61426.61424.20374.20377.73437.73432.77042.77049.10309.10302.15512.155111.119310.303210.30321.09081.09161.0916
H101.09492.15232.15232.77952.77954.20594.20595.21735.21731.75262.50133.05423.05422.50132.55473.09813.09812.55474.72954.39314.39314.72956.19345.43465.14256.19345.14255.4346
H111.09492.15232.15232.77952.77954.20594.20595.21735.21731.75263.05422.50132.50133.05423.09812.55472.55473.09814.39314.72954.72954.39316.19345.14255.43466.19345.43465.1425
H122.15231.09492.77992.15234.20572.78095.22714.20376.61422.50133.05421.75273.09852.55512.50153.05444.73124.39463.09772.55475.10985.40184.88324.75924.42277.38266.77056.9949
H132.15231.09492.77992.15234.20572.78095.22714.20376.61423.05422.50131.75272.55513.09853.05442.50154.39464.73122.55473.09775.40185.10984.88324.42274.75927.38266.99496.7705
H142.15232.77991.09494.20572.15235.22712.78096.61424.20373.05422.50133.09852.55511.75274.73124.39462.50153.05445.10985.40183.09772.55477.38266.77056.99494.88324.75924.4227
H152.15232.77991.09494.20572.15235.22712.78096.61424.20372.50133.05422.55513.09851.75274.39464.73123.05442.50155.40185.10982.55473.09777.38266.99496.77054.88324.42274.7592
H162.77962.15244.20581.09505.22562.15206.61852.77047.73432.55473.09812.50153.05444.73124.39461.75265.40175.10953.05232.49946.73866.96263.77273.12822.58788.69137.69727.8954
H172.77962.15244.20581.09505.22562.15206.61852.77047.73433.09812.55473.05442.50154.39464.73121.75265.10955.40172.49943.05236.96266.73863.77272.58783.12828.69137.89547.6972
H182.77964.20582.15245.22561.09506.61852.15207.73432.77043.09812.55474.73124.39462.50153.05445.40175.10951.75266.73866.96263.05232.49948.69137.69727.89543.77273.12822.5878
H192.77964.20582.15245.22561.09506.61852.15207.73432.77042.55473.09814.39464.73123.05442.50155.10955.40171.75266.96266.73862.49943.05238.69137.89547.69723.77272.58783.1282
H204.20442.77855.22542.15036.61711.09387.74322.15519.10304.72954.39313.09772.55475.10985.40183.05232.49946.73866.96261.75137.86207.66442.49842.51553.06849.90979.39389.2280
H214.20442.77855.22542.15036.61711.09387.74322.15519.10304.39314.72952.55473.09775.40185.10982.49943.05236.96266.73861.75137.66447.86202.49843.06842.51559.90979.22809.3938
H224.20445.22542.77856.61712.15037.74321.09389.10302.15514.39314.72955.10985.40183.09772.55476.73866.96263.05232.49947.86207.66441.75139.90979.39389.22802.49842.51553.0684
H234.20445.22542.77856.61712.15037.74321.09389.10302.15514.72954.39315.40185.10982.55473.09776.96266.73862.49943.05237.66447.86201.75139.90979.22809.39382.49843.06842.5155
H246.02994.72717.28043.49778.57562.17779.83511.090811.11936.19346.19344.88324.88327.38267.38263.77273.77278.69138.69132.49842.49849.90979.90971.76341.763411.998311.247811.2478
H255.25854.23626.65022.81127.77532.17169.14161.091610.30325.43465.14254.75924.42276.77056.99493.12822.58787.69727.89542.51553.06849.39389.22801.76341.762711.247810.435010.2850
H265.25854.23626.65022.81127.77532.17169.14161.091610.30325.14255.43464.42274.75926.99496.77052.58783.12827.89547.69723.06842.51559.22809.39381.76341.762711.247810.285010.4350
H276.02997.28044.72718.57563.49779.83512.177711.11931.09086.19346.19347.38267.38264.88324.88328.69138.69133.77273.77279.90979.90972.49842.498411.998311.247811.24781.76341.7634
H285.25856.65024.23627.77532.81129.14162.171610.30321.09165.14255.43466.77056.99494.75924.42277.69727.89543.12822.58789.39389.22802.51553.068411.247810.435010.28501.76341.7627
H295.25856.65024.23627.77532.81129.14162.171610.30321.09165.43465.14256.99496.77054.42274.75927.89547.69722.58783.12829.22809.39383.06842.515511.247810.285010.43501.76341.7627

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.478 C1 C2 H12 109.186
C1 C2 H13 109.186 C1 C3 C5 113.478
C1 C3 H14 109.186 C1 C3 H15 109.186
C2 C1 C3 113.495 C2 C1 H10 109.191
C2 C1 H11 109.191 C2 C4 C6 113.546
C2 C4 H16 109.203 C2 C4 H17 109.203
C3 C1 H10 109.191 C3 C1 H11 109.191
C3 C5 C7 113.546 C3 C5 H18 109.203
C3 C5 H19 109.203 C4 C2 H12 109.201
C4 C2 H13 109.201 C4 C6 C8 113.045
C4 C6 H20 109.096 C4 C6 H21 109.096
C5 C3 H14 109.201 C5 C3 H15 109.201
C5 C7 C9 113.045 C5 C7 H22 109.096
C5 C7 H23 109.096 C6 C4 H16 109.163
C6 C4 H17 109.163 C6 C8 H24 111.492
C6 C8 H25 110.956 C6 C8 H26 110.956
C7 C5 H14 96.699 C7 C5 H15 96.699
C7 C9 H27 111.492 C7 C9 H28 110.956
C7 C9 H29 110.956 C8 C6 H20 109.512
C8 C6 H21 109.512 C9 C7 H22 109.512
C9 C7 H23 109.512 H10 C1 H11 106.333
H12 C2 H13 106.342 H14 C3 H15 106.342
H16 C4 H17 106.311 H18 C5 H19 106.311
H20 C6 H21 106.359 H22 C7 H23 106.359
H24 C8 H25 107.799 H24 C8 H26 107.799
H25 C8 H26 107.675 H27 C9 H28 107.799
H27 C9 H29 107.799 H28 C9 H29 107.675
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.189      
2 C -0.182      
3 C -0.182      
4 C -0.193      
5 C -0.193      
6 C -0.157      
7 C -0.157      
8 C -0.330      
9 C -0.330      
10 H 0.093      
11 H 0.093      
12 H 0.092      
13 H 0.092      
14 H 0.092      
15 H 0.092      
16 H 0.090      
17 H 0.090      
18 H 0.090      
19 H 0.090      
20 H 0.093      
21 H 0.093      
22 H 0.093      
23 H 0.093      
24 H 0.115      
25 H 0.100      
26 H 0.100      
27 H 0.115      
28 H 0.100      
29 H 0.100      


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 -0.083 0.083
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -61.507 0.000 0.000
y 0.000 -64.678 0.000
z 0.000 0.000 -63.930
Traceless
 xyz
x 2.796 0.000 0.000
y 0.000 -1.959 0.000
z 0.000 0.000 -0.837
Polar
3z2-r2-1.674
x2-y23.171
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 13.918 0.000 0.000
y 0.000 20.233 0.000
z 0.000 0.000 14.599


<r2> (average value of r2) Å2
<r2> 939.458
(<r2>)1/2 30.651