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All results from a given calculation for C9H20 (Nonane)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-351.481156
Energy at 298.15K-351.502756
HF Energy-350.523379
Nuclear repulsion energy439.309179
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 MP4/3-21G
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 3091 2997        
2 A1 3021 2930        
3 A1 3020 2929        
4 A1 3013 2922        
5 A1 3003 2912        
6 A1 3002 2911        
7 A1 1584 1536        
8 A1 1578 1531        
9 A1 1567 1520        
10 A1 1560 1513        
11 A1 1557 1510        
12 A1 1471 1427        
13 A1 1416 1373        
14 A1 1402 1359        
15 A1 1333 1292        
16 A1 1160 1125        
17 A1 1044 1012        
18 A1 1011 981        
19 A1 996 966        
20 A1 878 851        
21 A1 502 487        
22 A1 294 285        
23 A1 238 230        
24 A1 62 60        
25 A2 3093 2999        
26 A2 3065 2973        
27 A2 3046 2954        
28 A2 3030 2939        
29 A2 1579 1532        
30 A2 1383 1341        
31 A2 1366 1325        
32 A2 1352 1311        
33 A2 1277 1239        
34 A2 1094 1061        
35 A2 946 917        
36 A2 803 779        
37 A2 742 719        
38 A2 252 244        
39 A2 167 162        
40 A2 94 91        
41 A2 53 51        
42 B1 3093 2999        
43 B1 3074 2981        
44 B1 3056 2964        
45 B1 3037 2945        
46 B1 3028 2936        
47 B1 1579 1532        
48 B1 1378 1337        
49 B1 1374 1332        
50 B1 1317 1277        
51 B1 1248 1210        
52 B1 1025 994        
53 B1 868 841        
54 B1 761 738        
55 B1 735 712        
56 B1 252 244        
57 B1 153 149        
58 B1 120 116        
59 B1 32 31        
60 B2 3091 2997        
61 B2 3021 2930        
62 B2 3019 2928        
63 B2 3007 2916        
64 B2 3001 2910        
65 B2 1583 1535        
66 B2 1573 1526        
67 B2 1562 1515        
68 B2 1557 1510        
69 B2 1471 1427        
70 B2 1416 1373        
71 B2 1409 1367        
72 B2 1372 1331        
73 B2 1285 1246        
74 B2 1126 1092        
75 B2 1040 1009        
76 B2 1027 996        
77 B2 954 925        
78 B2 895 868        
79 B2 457 443        
80 B2 400 388        
81 B2 161 156        

Unscaled Zero Point Vibrational Energy (zpe) 60848.1 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 59010.5 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 MP4/3-21G
ABC
0.30215 0.01127 0.01107

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.370
C2 0.000 1.294 -0.494
C3 0.000 -1.294 -0.494
C4 0.000 2.587 0.369
C5 0.000 -2.587 0.369
C6 0.000 3.882 -0.493
C7 0.000 -3.882 -0.493
C8 0.000 5.168 0.383
C9 0.000 -5.168 0.383
H10 0.889 0.000 1.023
H11 -0.889 0.000 1.023
H12 0.889 1.293 -1.147
H13 -0.889 1.293 -1.147
H14 -0.889 -1.293 -1.147
H15 0.889 -1.293 -1.147
H16 0.889 2.588 1.023
H17 -0.889 2.588 1.023
H18 -0.889 -2.588 1.023
H19 0.889 -2.588 1.023
H20 -0.888 3.878 -1.146
H21 0.888 3.878 -1.146
H22 0.888 -3.878 -1.146
H23 -0.888 -3.878 -1.146
H24 0.000 6.073 -0.242
H25 -0.892 5.190 1.027
H26 0.892 5.190 1.027
H27 0.000 -6.073 -0.242
H28 0.892 -5.190 1.027
H29 -0.892 -5.190 1.027

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
C11.55581.55582.58752.58753.97693.97695.16845.16841.10331.10332.18312.18312.18312.18312.81282.81282.81282.81284.25744.25744.25744.25746.10385.30675.30676.10385.30675.3067
C21.55582.58761.55533.97622.58835.17593.97286.52162.18322.18321.10341.10342.81262.81262.18302.18304.26114.26112.80922.80925.28795.28794.78594.27654.27657.37126.71926.7192
C31.55582.58763.97621.55535.17592.58836.52163.97282.18322.18322.81262.81261.10341.10344.26114.26112.18302.18305.28795.28792.80922.80927.37126.71926.71924.78594.27654.2765
C42.58751.55533.97625.17501.55566.52682.58107.75592.81312.81312.18322.18324.26054.26051.10351.10355.29145.29142.17942.17946.69986.69983.53882.82852.82858.68217.85587.8558
C52.58753.97621.55535.17506.52681.55567.75592.58102.81312.81314.26054.26052.18322.18325.29145.29141.10351.10356.69986.69982.17942.17948.68217.85587.85583.53882.82852.8285
C63.97692.58835.17591.55566.52687.76431.55659.09294.26154.26152.81452.81455.29195.29192.18282.18286.70416.70411.10221.10227.83817.83812.20522.19482.19489.95839.24159.2415
C73.97695.17592.58836.52681.55567.76439.09291.55654.26154.26155.29195.29192.81452.81456.70416.70412.18282.18287.83817.83811.10221.10229.95839.24159.24152.20522.19482.1948
C85.16843.97286.52162.58107.75591.55659.092910.33695.28325.28324.26044.26046.69986.69982.80362.80367.83297.83292.18922.18929.21779.21771.09991.10031.100311.258910.416410.4164
C95.16846.52163.97287.75592.58109.09291.556510.33695.28325.28326.69986.69984.26044.26047.83297.83292.80362.80369.21779.21772.18922.189211.258910.416410.41641.09991.10031.1003
H101.10332.18322.18322.81312.81314.26154.26155.28325.28321.77872.52653.08983.08982.52652.58753.13973.13972.58754.78574.44334.44334.78576.26685.48695.18976.26685.18975.4869
H111.10332.18322.18322.81312.81314.26154.26155.28325.28321.77873.08982.52652.52653.08983.13972.58752.58753.13974.44334.78574.78574.44336.26685.18975.48696.26685.48695.1897
H122.18311.10342.81262.18324.26052.81455.29194.26046.69982.52653.08981.77853.13902.58652.52693.09004.78894.44653.13692.58485.17135.46834.94534.80474.46237.47486.83817.0663
H132.18311.10342.81262.18324.26052.81455.29194.26046.69983.08982.52651.77852.58653.13903.09002.52694.44654.78892.58483.13695.46835.17134.94534.46234.80477.47487.06636.8381
H142.18312.81261.10344.26052.18325.29192.81456.69984.26043.08982.52653.13902.58651.77854.78894.44652.52693.09005.17135.46833.13692.58487.47486.83817.06634.94534.80474.4623
H152.18312.81261.10344.26052.18325.29192.81456.69984.26042.52653.08982.58653.13901.77854.44654.78893.09002.52695.46835.17132.58483.13697.47487.06636.83814.94534.46234.8047
H162.81282.18304.26111.10355.29142.18286.70412.80367.83292.58753.13972.52693.09004.78894.44651.77815.47205.17513.08662.52376.81967.04743.81313.15332.60228.79757.77737.9786
H172.81282.18304.26111.10355.29142.18286.70412.80367.83293.13972.58753.09002.52694.44654.78891.77815.17515.47202.52373.08667.04746.81963.81312.60223.15338.79757.97867.7773
H182.81284.26112.18305.29141.10356.70412.18287.83292.80363.13972.58754.78894.44652.52693.09005.47205.17511.77816.81967.04743.08662.52378.79757.77737.97863.81313.15332.6022
H192.81284.26112.18305.29141.10356.70412.18287.83292.80362.58753.13974.44654.78893.09002.52695.17515.47201.77817.04746.81962.52373.08668.79757.97867.77733.81312.60223.1533
H204.25742.80925.28792.17946.69981.10227.83812.18929.21774.78574.44333.13692.58485.17135.46833.08662.52376.81967.04741.77637.95697.75612.53442.53843.100310.03149.49309.3246
H214.25742.80925.28792.17946.69981.10227.83812.18929.21774.44334.78572.58483.13695.46835.17132.52373.08667.04746.81961.77637.75617.95692.53443.10032.538410.03149.32469.4930
H224.25745.28792.80926.69982.17947.83811.10229.21772.18924.44334.78575.17135.46833.13692.58486.81967.04743.08662.52377.95697.75611.776310.03149.49309.32462.53442.53843.1003
H234.25745.28792.80926.69982.17947.83811.10229.21772.18924.78574.44335.46835.17132.58483.13697.04746.81962.52373.08667.75617.95691.776310.03149.32469.49302.53443.10032.5384
H246.10384.78597.37123.53888.68212.20529.95831.099911.25896.26686.26684.94534.94537.47487.47483.81313.81318.79758.79752.53442.534410.031410.03141.78541.785412.146111.369111.3691
H255.30674.27656.71922.82857.85582.19489.24151.100310.41645.48695.18974.80474.46236.83817.06633.15332.60227.77737.97862.53843.10039.49309.32461.78541.783811.369110.531610.3795
H265.30674.27656.71922.82857.85582.19489.24151.100310.41645.18975.48694.46234.80477.06636.83812.60223.15337.97867.77733.10032.53849.32469.49301.78541.783811.369110.379510.5316
H276.10387.37124.78598.68213.53889.95832.205211.25891.09996.26686.26687.47487.47484.94534.94538.79758.79753.81313.813110.031410.03142.53442.534412.146111.369111.36911.78541.7854
H285.30676.71924.27657.85582.82859.24152.194810.41641.10035.18975.48696.83817.06634.80474.46237.77737.97863.15332.60229.49309.32462.53843.100311.369110.531610.37951.78541.7838
H295.30676.71924.27657.85582.82859.24152.194810.41641.10035.48695.18977.06636.83814.46234.80477.97867.77732.60223.15339.32469.49303.10032.538411.369110.379510.53161.78541.7838

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.543 C1 C2 H12 109.172
C1 C2 H13 109.172 C1 C3 C5 112.543
C1 C3 H14 109.172 C1 C3 H15 109.172
C2 C1 C3 112.526 C2 C1 H10 109.191
C2 C1 H11 109.191 C2 C4 C6 112.613
C2 C4 H16 109.200 C2 C4 H17 109.200
C3 C1 H10 109.191 C3 C1 H11 109.191
C3 C5 C7 112.613 C3 C5 H18 109.200
C3 C5 H19 109.200 C4 C2 H12 109.212
C4 C2 H13 109.212 C4 C6 C8 112.062
C4 C6 H20 108.980 C4 C6 H21 108.980
C5 C3 H14 109.212 C5 C3 H15 109.212
C5 C7 C9 112.062 C5 C7 H22 108.980
C5 C7 H23 108.980 C6 C4 H16 109.168
C6 C4 H17 109.168 C6 C8 H24 111.062
C6 C8 H25 110.218 C6 C8 H26 110.218
C7 C5 H14 96.215 C7 C5 H15 96.215
C7 C9 H27 111.062 C7 C9 H28 110.218
C7 C9 H29 110.218 C8 C6 H20 109.666
C8 C6 H21 109.666 C9 C7 H22 109.666
C9 C7 H23 109.666 H10 C1 H11 107.421
H12 C2 H13 107.396 H14 C3 H15 107.396
H16 C4 H17 107.354 H18 C5 H19 107.354
H20 C6 H21 107.368 H22 C7 H23 107.368
H24 C8 H25 108.481 H24 C8 H26 108.481
H25 C8 H26 108.308 H27 C9 H28 108.481
H27 C9 H29 108.481 H28 C9 H29 108.308
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability