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All results from a given calculation for C9H20 (Nonane)

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G
 hartrees
Energy at 0K-62.808677
Energy at 298.15K-62.830019
HF Energy-62.808677
Nuclear repulsion energy251.306090
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 B3LYP/CEP-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 3105 3007 116.81      
2 A1 3024 2928 21.74      
3 A1 3021 2926 356.47      
4 A1 3013 2918 8.12      
5 A1 3009 2914 0.01      
6 A1 3004 2909 1.31      
7 A1 1524 1476 25.93      
8 A1 1517 1469 1.56      
9 A1 1506 1459 0.13      
10 A1 1500 1453 0.01      
11 A1 1497 1450 0.00      
12 A1 1424 1379 6.31      
13 A1 1398 1354 0.64      
14 A1 1366 1323 0.02      
15 A1 1292 1252 0.14      
16 A1 1152 1115 1.82      
17 A1 1082 1048 0.55      
18 A1 1041 1009 0.30      
19 A1 1018 986 0.70      
20 A1 893 865 1.90      
21 A1 489 473 0.07      
22 A1 285 276 0.08      
23 A1 235 228 0.01      
24 A1 60 58 0.01      
25 A2 3109 3011 0.00      
26 A2 3078 2981 0.00      
27 A2 3053 2956 0.00      
28 A2 3034 2938 0.00      
29 A2 1509 1461 0.00      
30 A2 1333 1291 0.00      
31 A2 1320 1279 0.00      
32 A2 1297 1256 0.00      
33 A2 1217 1179 0.00      
34 A2 1040 1007 0.00      
35 A2 901 873 0.00      
36 A2 776 752 0.00      
37 A2 728 705 0.00      
38 A2 227 220 0.00      
39 A2 152 147 0.00      
40 A2 96 93 0.00      
41 A2 65 63 0.00      
42 B1 3110 3012 430.91      
43 B1 3091 2994 168.36      
44 B1 3065 2969 3.90      
45 B1 3042 2946 0.00      
46 B1 3027 2931 0.01      
47 B1 1509 1461 19.79      
48 B1 1331 1289 0.26      
49 B1 1320 1279 0.60      
50 B1 1261 1221 0.04      
51 B1 1170 1133 0.38      
52 B1 973 943 1.07      
53 B1 832 806 1.88      
54 B1 742 718 3.86      
55 B1 724 701 14.99      
56 B1 227 220 0.01      
57 B1 147 142 0.00      
58 B1 111 108 0.00      
59 B1 43 42 0.01      
60 B2 3105 3007 60.87      
61 B2 3023 2928 60.94      
62 B2 3019 2923 19.19      
63 B2 3008 2913 1.82      
64 B2 3004 2910 0.03      
65 B2 1522 1473 1.18      
66 B2 1511 1464 1.68      
67 B2 1502 1455 0.79      
68 B2 1497 1450 0.00      
69 B2 1424 1379 5.56      
70 B2 1397 1353 0.13      
71 B2 1389 1346 1.17      
72 B2 1332 1290 0.69      
73 B2 1250 1210 0.11      
74 B2 1110 1075 14.18      
75 B2 1080 1046 0.18      
76 B2 1068 1035 0.14      
77 B2 996 964 0.19      
78 B2 898 870 4.78      
79 B2 448 434 0.15      
80 B2 389 377 0.06      
81 B2 156 151 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 60123.0 cm-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 58223.1 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 B3LYP/CEP-31G
ABC
0.30212 0.01118 0.01099

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.365
C2 0.000 1.299 -0.493
C3 0.000 -1.299 -0.493
C4 0.000 2.597 0.366
C5 0.000 -2.597 0.366
C6 0.000 3.898 -0.489
C7 0.000 -3.898 -0.489
C8 0.000 5.187 0.383
C9 0.000 -5.187 0.383
H10 0.887 0.000 1.028
H11 -0.887 0.000 1.028
H12 0.888 1.299 -1.157
H13 -0.888 1.299 -1.157
H14 -0.888 -1.299 -1.157
H15 0.888 -1.299 -1.157
H16 0.887 2.598 1.030
H17 -0.887 2.598 1.030
H18 -0.887 -2.598 1.030
H19 0.887 -2.598 1.030
H20 -0.887 3.900 -1.152
H21 0.887 3.900 -1.152
H22 0.887 -3.900 -1.152
H23 -0.887 -3.900 -1.152
H24 0.000 6.099 -0.241
H25 -0.893 5.222 1.035
H26 0.893 5.222 1.035
H27 0.000 -6.099 -0.241
H28 0.893 -5.222 1.035
H29 -0.893 -5.222 1.035

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
C11.55641.55642.59722.59723.99073.99075.18675.18671.10841.10842.18872.18872.18872.18872.82462.82462.82462.82464.27724.27724.27724.27726.12865.33965.33966.12865.33965.3396
C21.55642.59811.55633.98972.59945.19753.98506.54462.18842.18841.10841.10842.82502.82502.18942.18944.27694.27692.82572.82575.31495.31494.80624.30314.30317.40206.75646.7564
C31.55642.59813.98971.55635.19752.59946.54463.98502.18842.18842.82502.82501.10841.10844.27694.27692.18942.18945.31495.31492.82572.82577.40206.75646.75644.80624.30314.3031
C42.59721.55633.98975.19441.55676.55162.58957.78392.82352.82352.18852.18854.27664.27661.10861.10865.31195.31192.18792.18796.73056.73053.55352.85172.85178.71697.89807.8980
C52.59723.98971.55635.19446.55161.55677.78392.58952.82352.82354.27664.27662.18852.18855.31195.31191.10861.10866.73056.73052.18792.18798.71697.89807.89803.55352.85172.8517
C63.99072.59945.19751.55676.55167.79691.55569.12684.27644.27642.82642.82645.31525.31522.18792.18796.73016.73011.10761.10767.87647.87642.21412.20672.206710.00019.28949.2894
C73.99075.19752.59946.55161.55677.79699.12681.55564.27644.27645.31525.31522.82642.82646.73016.73012.18792.18797.87647.87641.10761.107610.00019.28949.28942.21412.20672.2067
C85.18673.98506.54462.58957.78391.55569.126810.37335.30155.30154.27424.27426.72526.72522.81222.81227.86147.86142.19082.19089.25779.25771.10491.10591.105911.302510.466710.4667
C95.18676.54463.98507.78392.58959.12681.555610.37335.30155.30156.72526.72524.27424.27427.86147.86142.81222.81229.25779.25772.19082.190811.302510.466710.46671.10491.10591.1059
H101.10842.18842.18842.82352.82354.27644.27645.30155.30151.77502.54233.10073.10072.54232.59773.14613.14612.59774.80744.46784.46784.80746.29225.51665.22166.29225.22165.5166
H111.10842.18842.18842.82352.82354.27644.27645.30155.30151.77503.10072.54232.54233.10073.14612.59772.59773.14614.46784.80744.80744.46786.29225.22165.51666.29225.51665.2216
H122.18871.10842.82502.18854.27662.82645.31524.27426.72522.54233.10071.77523.14732.59892.54323.10134.80844.46883.14812.60025.19915.49374.96584.83284.49307.50726.87957.1061
H132.18871.10842.82502.18854.27662.82645.31524.27426.72523.10072.54231.77522.59893.14733.10132.54324.46884.80842.60023.14815.49375.19914.96584.49304.83287.50727.10616.8795
H142.18872.82501.10844.27662.18855.31522.82646.72524.27423.10072.54233.14732.59891.77524.80844.46882.54323.10135.19915.49373.14812.60027.50726.87957.10614.96584.83284.4930
H152.18872.82501.10844.27662.18855.31522.82646.72524.27422.54233.10072.59893.14731.77524.46884.80843.10132.54325.49375.19912.60023.14817.50727.10616.87954.96584.49304.8328
H162.82462.18944.27691.10865.31192.18796.73012.81227.86142.59773.14612.54323.10134.80844.46881.77465.49015.19543.09932.54116.85407.08003.82873.17062.62398.83347.81938.0193
H172.82462.18944.27691.10865.31192.18796.73012.81227.86143.14612.59773.10132.54324.46884.80841.77465.19545.49012.54113.09937.08006.85403.82872.62393.17068.83348.01937.8193
H182.82464.27692.18945.31191.10866.73012.18797.86142.81223.14612.59774.80844.46882.54323.10135.49015.19541.77466.85407.08003.09932.54118.83347.81938.01933.82873.17062.6239
H192.82464.27692.18945.31191.10866.73012.18797.86142.81222.59773.14614.46884.80843.10132.54325.19545.49011.77467.08006.85402.54113.09938.83348.01937.81933.82872.62393.1706
H204.27722.82575.31492.18796.73051.10767.87642.19089.25774.80744.46783.14812.60025.19915.49373.09932.54116.85407.08001.77427.99867.79932.54022.55553.114110.07899.54719.3798
H214.27722.82575.31492.18796.73051.10767.87642.19089.25774.46784.80742.60023.14815.49375.19912.54113.09937.08006.85401.77427.79937.99862.54023.11412.555510.07899.37989.5471
H224.27725.31492.82576.73052.18797.87641.10769.25772.19084.46784.80745.19915.49373.14812.60026.85407.08003.09932.54117.99867.79931.774210.07899.54719.37982.54022.55553.1141
H234.27725.31492.82576.73052.18797.87641.10769.25772.19084.80744.46785.49375.19912.60023.14817.08006.85402.54113.09937.79937.99861.774210.07899.37989.54712.54023.11412.5555
H246.12864.80627.40203.55358.71692.214110.00011.104911.30256.29226.29224.96584.96587.50727.50723.82873.82878.83348.83342.54022.540210.078910.07891.78701.787012.197211.426711.4267
H255.33964.30316.75642.85177.89802.20679.28941.105910.46675.51665.22164.83284.49306.87957.10613.17062.62397.81938.01932.55553.11419.54719.37981.78701.785111.426710.594610.4431
H265.33964.30316.75642.85177.89802.20679.28941.105910.46675.22165.51664.49304.83287.10616.87952.62393.17068.01937.81933.11412.55559.37989.54711.78701.785111.426710.443110.5946
H276.12867.40204.80628.71693.553510.00012.214111.30251.10496.29226.29227.50727.50724.96584.96588.83348.83343.82873.828710.078910.07892.54022.540212.197211.426711.42671.78701.7870
H285.33966.75644.30317.89802.85179.28942.206710.46671.10595.22165.51666.87957.10614.83284.49307.81938.01933.17062.62399.54719.37982.55553.114111.426710.594610.44311.78701.7851
H295.33966.75644.30317.89802.85179.28942.206710.46671.10595.51665.22167.10616.87954.49304.83288.01937.81932.62393.17069.37989.54713.11412.555511.426710.443110.59461.78701.7851

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.103 C1 C2 H12 109.282
C1 C2 H13 109.282 C1 C3 C5 113.103
C1 C3 H14 109.282 C1 C3 H15 109.282
C2 C1 C3 113.158 C2 C1 H10 109.265
C2 C1 H11 109.265 C2 C4 C6 113.229
C2 C4 H16 109.331 C2 C4 H17 109.331
C3 C1 H10 109.265 C3 C1 H11 109.265
C3 C5 C7 113.229 C3 C5 H18 109.331
C3 C5 H19 109.331 C4 C2 H12 109.274
C4 C2 H13 109.274 C4 C6 C8 112.613
C4 C6 H20 109.245 C4 C6 H21 109.245
C5 C3 H14 109.274 C5 C3 H15 109.274
C5 C7 C9 112.613 C5 C7 H22 109.245
C5 C7 H23 109.245 C6 C4 H16 109.188
C6 C4 H17 109.188 C6 C8 H24 111.535
C6 C8 H25 110.892 C6 C8 H26 110.892
C7 C5 H14 96.534 C7 C5 H15 96.534
C7 C9 H27 111.535 C7 C9 H28 110.892
C7 C9 H29 110.892 C8 C6 H20 109.553
C8 C6 H21 109.553 C9 C7 H22 109.553
C9 C7 H23 109.553 H10 C1 H11 106.397
H12 C2 H13 106.406 H14 C3 H15 106.406
H16 C4 H17 106.341 H18 C5 H19 106.341
H20 C6 H21 106.443 H22 C7 H23 106.443
H24 C8 H25 107.866 H24 C8 H26 107.866
H25 C8 H26 107.630 H27 C9 H28 107.866
H27 C9 H29 107.866 H28 C9 H29 107.630
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.216      
2 C -0.221      
3 C -0.221      
4 C -0.248      
5 C -0.248      
6 C -0.143      
7 C -0.143      
8 C -0.402      
9 C -0.402      
10 H 0.101      
11 H 0.101      
12 H 0.099      
13 H 0.099      
14 H 0.099      
15 H 0.099      
16 H 0.100      
17 H 0.100      
18 H 0.100      
19 H 0.100      
20 H 0.105      
21 H 0.105      
22 H 0.105      
23 H 0.105      
24 H 0.162      
25 H 0.125      
26 H 0.125      
27 H 0.162      
28 H 0.125      
29 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 -0.058 0.058
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -59.216 0.000 0.000
y 0.000 -63.412 0.000
z 0.000 0.000 -61.578
Traceless
 xyz
x 3.279 0.000 0.000
y 0.000 -3.015 0.000
z 0.000 0.000 -0.264
Polar
3z2-r2-0.528
x2-y24.196
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.887 0.000 0.000
y 0.000 18.867 0.000
z 0.000 0.000 12.617


<r2> (average value of r2) Å2
<r2> 762.891
(<r2>)1/2 27.620