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All results from a given calculation for C9H20 (Nonane)

using model chemistry: PBEPBE/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-354.618239
Energy at 298.15K-354.639564
HF Energy-354.618239
Nuclear repulsion energy443.439558
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/cc-pVTZ
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 3032 3011 43.79      
2 A1 2961 2941 46.33      
3 A1 2951 2931 183.13      
4 A1 2944 2923 10.25      
5 A1 2932 2912 2.35      
6 A1 2931 2911 0.01      
7 A1 1464 1454 13.18      
8 A1 1455 1445 0.96      
9 A1 1442 1432 0.07      
10 A1 1434 1424 0.00      
11 A1 1431 1421 0.00      
12 A1 1360 1351 2.43      
13 A1 1347 1338 1.04      
14 A1 1318 1309 0.13      
15 A1 1242 1233 0.00      
16 A1 1123 1115 0.60      
17 A1 1054 1046 0.59      
18 A1 1019 1012 0.35      
19 A1 996 989 0.21      
20 A1 875 869 1.14      
21 A1 480 477 0.03      
22 A1 279 277 0.01      
23 A1 235 233 0.00      
24 A1 58 58 0.00      
25 A2 3026 3005 0.00      
26 A2 2988 2967 0.00      
27 A2 2969 2948 0.00      
28 A2 2951 2931 0.00      
29 A2 1447 1437 0.00      
30 A2 1297 1288 0.00      
31 A2 1283 1274 0.00      
32 A2 1262 1253 0.00      
33 A2 1187 1179 0.00      
34 A2 1012 1005 0.00      
35 A2 879 873 0.00      
36 A2 755 750 0.00      
37 A2 712 708 0.00      
38 A2 234 233 0.00      
39 A2 163 162 0.00      
40 A2 99 98 0.00      
41 A2 72 72 0.00      
42 B1 3026 3005 110.50      
43 B1 2995 2974 157.72      
44 B1 2979 2959 1.87      
45 B1 2958 2938 0.15      
46 B1 2948 2928 0.05      
47 B1 1447 1437 14.43      
48 B1 1293 1284 0.22      
49 B1 1286 1277 0.73      
50 B1 1226 1217 0.02      
51 B1 1163 1155 0.04      
52 B1 950 944 0.43      
53 B1 810 804 0.88      
54 B1 723 718 1.54      
55 B1 712 707 7.99      
56 B1 234 232 0.00      
57 B1 155 154 0.00      
58 B1 121 120 0.01      
59 B1 44 43 0.00      
60 B2 3032 3011 32.78      
61 B2 2961 2940 49.25      
62 B2 2949 2929 0.39      
63 B2 2937 2917 0.00      
64 B2 2930 2910 0.04      
65 B2 1461 1450 0.72      
66 B2 1448 1438 1.26      
67 B2 1436 1426 0.62      
68 B2 1430 1420 0.02      
69 B2 1360 1350 1.60      
70 B2 1345 1336 0.09      
71 B2 1341 1331 1.76      
72 B2 1282 1273 1.22      
73 B2 1199 1191 1.14      
74 B2 1075 1068 4.78      
75 B2 1052 1045 0.04      
76 B2 1043 1036 0.00      
77 B2 980 973 0.14      
78 B2 876 870 2.81      
79 B2 443 440 0.12      
80 B2 383 380 0.03      
81 B2 152 151 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 58440.0 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 58036.8 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/cc-pVTZ
ABC
0.31091 0.01148 0.01128

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.357
C2 0.000 1.282 -0.480
C3 0.000 -1.282 -0.480
C4 0.000 2.563 0.358
C5 0.000 -2.563 0.358
C6 0.000 3.846 -0.477
C7 0.000 -3.846 -0.477
C8 0.000 5.118 0.372
C9 0.000 -5.118 0.372
H10 0.881 0.000 1.023
H11 -0.881 0.000 1.023
H12 0.881 1.282 -1.145
H13 -0.881 1.282 -1.145
H14 -0.881 -1.282 -1.145
H15 0.881 -1.282 -1.145
H16 0.881 2.563 1.024
H17 -0.881 2.563 1.024
H18 -0.881 -2.563 1.024
H19 0.881 -2.563 1.024
H20 -0.880 3.845 -1.141
H21 0.880 3.845 -1.141
H22 0.880 -3.845 -1.141
H23 -0.880 -3.845 -1.141
H24 0.000 6.023 -0.253
H25 -0.887 5.162 1.022
H26 0.887 5.162 1.022
H27 0.000 -6.023 -0.253
H28 0.887 -5.162 1.022
H29 -0.887 -5.162 1.022

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
C11.53071.53072.56272.56273.93523.93525.11815.11811.10401.10402.16252.16252.16252.16252.79112.79112.79112.79114.21924.21924.21924.21926.05345.27915.27916.05345.27915.2791
C21.53072.56351.53053.93462.56415.12763.92966.45622.16242.16241.10401.10402.79142.79142.16302.16304.22144.22142.78952.78955.24335.24334.74634.25354.25357.30796.67506.6750
C31.53072.56353.93461.53055.12762.56416.45623.92962.16242.16242.79142.79141.10401.10404.22144.22142.16302.16305.24335.24332.78952.78957.30796.67506.67504.74634.25354.2535
C42.56271.53053.93465.12541.53086.46272.55547.68082.79022.79022.16232.16234.22114.22111.10421.10425.24355.24352.16032.16036.63916.63913.51342.82502.82508.60707.80327.8032
C52.56273.93461.53055.12546.46271.53087.68082.55542.79022.79024.22114.22112.16232.16235.24355.24351.10421.10426.63916.63912.16032.16038.60707.80327.80323.51342.82502.8250
C63.93522.56415.12761.53086.46277.69161.52939.00404.22084.22082.79202.79205.24575.24572.16182.16186.64116.64111.10301.10307.76917.76912.18832.18242.18249.87109.17419.1741
C73.93525.12762.56416.46271.53087.69169.00401.52934.22084.22085.24575.24572.79202.79206.64116.64112.16182.16187.76917.76911.10301.10309.87109.17419.17412.18832.18242.1824
C85.11813.92966.45622.55547.68081.52939.004010.23625.23405.23404.21814.21816.63616.63612.78012.78017.75917.75912.16482.16489.13209.13201.09911.10031.100311.158210.338210.3382
C95.11816.45623.92967.68082.55549.00401.529310.23625.23405.23406.63616.63614.21814.21817.75917.75912.78012.78019.13209.13202.16482.164811.158210.338210.33821.09911.10031.1003
H101.10402.16242.16242.79022.79024.22084.22085.23405.23401.76152.51873.07363.07362.51872.56323.11013.11012.56324.75044.41204.41204.75046.21895.45585.16156.21895.16155.4558
H111.10402.16242.16242.79022.79024.22084.22085.23405.23401.76153.07362.51872.51873.07363.11012.56322.56323.11014.41204.75044.75044.41206.21895.16155.45586.21895.45585.1615
H122.16251.10402.79142.16234.22112.79205.24574.21816.63612.51873.07361.76173.11092.56412.51923.07414.75334.41483.10942.56265.12665.42074.90364.78224.44367.41156.79817.0241
H132.16251.10402.79142.16234.22112.79205.24574.21816.63613.07362.51871.76172.56413.11093.07412.51924.41484.75332.56263.10945.42075.12664.90364.44364.78227.41157.02416.7981
H142.16252.79141.10404.22112.16235.24572.79206.63614.21813.07362.51873.11092.56411.76174.75334.41482.51923.07415.12665.42073.10942.56267.41156.79817.02414.90364.78224.4436
H152.16252.79141.10404.22112.16235.24572.79206.63614.21812.51873.07362.56413.11091.76174.41484.75333.07412.51925.42075.12662.56263.10947.41157.02416.79814.90364.44364.7822
H162.79112.16304.22141.10425.24352.16186.64112.78017.75912.56323.11012.51923.07414.75334.41481.76155.42065.12643.07122.51626.76386.98933.79123.14252.59838.72487.72477.9243
H172.79112.16304.22141.10425.24352.16186.64112.78017.75913.11012.56323.07412.51924.41484.75331.76155.12645.42062.51623.07126.98936.76383.79122.59833.14258.72487.92437.7247
H182.79114.22142.16305.24351.10426.64112.16187.75912.78013.11012.56324.75334.41482.51923.07415.42065.12641.76156.76386.98933.07122.51628.72487.72477.92433.79123.14252.5983
H192.79114.22142.16305.24351.10426.64112.16187.75912.78012.56323.11014.41484.75333.07412.51925.12645.42061.76156.98936.76382.51623.07128.72487.92437.72473.79122.59833.1425
H204.21922.78955.24332.16036.63911.10307.76912.16489.13204.75044.41203.10942.56265.12665.42073.07122.51626.76386.98931.76047.88827.68922.51162.53243.08809.94629.42939.2622
H214.21922.78955.24332.16036.63911.10307.76912.16489.13204.41204.75042.56263.10945.42075.12662.51623.07126.98936.76381.76047.68927.88822.51163.08802.53249.94629.26229.4293
H224.21925.24332.78956.63912.16037.76911.10309.13202.16484.41204.75045.12665.42073.10942.56266.76386.98933.07122.51627.88827.68921.76049.94629.42939.26222.51162.53243.0880
H234.21925.24332.78956.63912.16037.76911.10309.13202.16484.75044.41205.42075.12662.56263.10946.98936.76382.51623.07127.68927.88821.76049.94629.26229.42932.51163.08802.5324
H246.05344.74637.30793.51348.60702.18839.87101.099111.15826.21896.21894.90364.90367.41157.41153.79123.79128.72488.72482.51162.51169.94629.94621.77531.775312.045211.291411.2914
H255.27914.25356.67502.82507.80322.18249.17411.100310.33825.45585.16154.78224.44366.79817.02413.14252.59837.72477.92432.53243.08809.42939.26221.77531.773611.291410.474310.3230
H265.27914.25356.67502.82507.80322.18249.17411.100310.33825.16155.45584.44364.78227.02416.79812.59833.14257.92437.72473.08802.53249.26229.42931.77531.773611.291410.323010.4743
H276.05347.30794.74638.60703.51349.87102.188311.15821.09916.21896.21897.41157.41154.90364.90368.72488.72483.79123.79129.94629.94622.51162.511612.045211.291411.29141.77531.7753
H285.27916.67504.25357.80322.82509.17412.182410.33821.10035.16155.45586.79817.02414.78224.44367.72477.92433.14252.59839.42939.26222.53243.088011.291410.474310.32301.77531.7736
H295.27916.67504.25357.80322.82509.17412.182410.33821.10035.45585.16157.02416.79814.44364.78227.92437.72472.59833.14259.26229.42933.08802.532411.291410.323010.47431.77531.7736

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.683 C1 C2 H12 109.255
C1 C2 H13 109.255 C1 C3 C5 113.683
C1 C3 H14 109.255 C1 C3 H15 109.255
C2 C1 C3 113.726 C2 C1 H10 109.245
C2 C1 H11 109.245 C2 C4 C6 113.768
C2 C4 H16 109.295 C2 C4 H17 109.295
C3 C1 H10 109.245 C3 C1 H11 109.245
C3 C5 C7 113.768 C3 C5 H18 109.295
C3 C5 H19 109.295 C4 C2 H12 109.252
C4 C2 H13 109.252 C4 C6 C8 113.247
C4 C6 H20 109.131 C4 C6 H21 109.131
C5 C3 H14 109.252 C5 C3 H15 109.252
C5 C7 C9 113.247 C5 C7 H22 109.131
C5 C7 H23 109.131 C6 C4 H16 109.182
C6 C4 H17 109.182 C6 C8 H24 111.681
C6 C8 H25 111.136 C6 C8 H26 111.136
C7 C5 H14 96.735 C7 C5 H15 96.735
C7 C9 H27 111.681 C7 C9 H28 111.136
C7 C9 H29 111.136 C8 C6 H20 109.588
C8 C6 H21 109.588 C9 C7 H22 109.588
C9 C7 H23 109.588 H10 C1 H11 105.835
H12 C2 H13 105.847 H14 C3 H15 105.847
H16 C4 H17 105.814 H18 C5 H19 105.814
H20 C6 H21 105.890 H22 C7 H23 105.890
H24 C8 H25 107.642 H24 C8 H26 107.642
H25 C8 H26 107.403 H27 C9 H28 107.642
H27 C9 H29 107.642 H28 C9 H29 107.403
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.139      
2 C -0.136      
3 C -0.136      
4 C -0.129      
5 C -0.129      
6 C -0.144      
7 C -0.144      
8 C -0.295      
9 C -0.295      
10 H 0.070      
11 H 0.070      
12 H 0.070      
13 H 0.070      
14 H 0.070      
15 H 0.070      
16 H 0.070      
17 H 0.070      
18 H 0.070      
19 H 0.070      
20 H 0.076      
21 H 0.076      
22 H 0.076      
23 H 0.076      
24 H 0.094      
25 H 0.089      
26 H 0.089      
27 H 0.094      
28 H 0.089      
29 H 0.089      


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 -0.085 0.085
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -61.227 0.000 0.000
y 0.000 -64.164 0.000
z 0.000 0.000 -63.370
Traceless
 xyz
x 2.540 0.000 0.000
y 0.000 -1.865 0.000
z 0.000 0.000 -0.675
Polar
3z2-r2-1.349
x2-y22.937
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 14.444 0.000 0.000
y 0.000 22.401 0.000
z 0.000 0.000 15.456


<r2> (average value of r2) Å2
<r2> 945.231
(<r2>)1/2 30.745