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All results from a given calculation for C9H20 (Nonane)

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-354.492255
Energy at 298.15K-354.513519
HF Energy-354.492255
Nuclear repulsion energy442.054054
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 PBEPBEultrafine/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 3055 3005 44.38      
2 A1 2977 2928 33.67      
3 A1 2963 2914 183.53      
4 A1 2956 2907 20.40      
5 A1 2945 2896 1.92      
6 A1 2944 2895 0.52      
7 A1 1495 1470 7.89      
8 A1 1487 1463 0.28      
9 A1 1473 1449 0.02      
10 A1 1466 1442 0.00      
11 A1 1462 1438 0.00      
12 A1 1390 1367 2.33      
13 A1 1375 1352 0.46      
14 A1 1337 1315 0.06      
15 A1 1254 1233 0.00      
16 A1 1133 1115 0.77      
17 A1 1063 1046 0.58      
18 A1 1030 1013 0.28      
19 A1 1006 990 0.33      
20 A1 885 871 1.34      
21 A1 483 475 0.05      
22 A1 282 278 0.03      
23 A1 236 233 0.01      
24 A1 60 59 0.00      
25 A2 3049 2999 0.00      
26 A2 3006 2957 0.00      
27 A2 2987 2938 0.00      
28 A2 2970 2921 0.00      
29 A2 1482 1457 0.00      
30 A2 1311 1290 0.00      
31 A2 1296 1275 0.00      
32 A2 1278 1257 0.00      
33 A2 1202 1182 0.00      
34 A2 1020 1004 0.00      
35 A2 886 871 0.00      
36 A2 761 749 0.00      
37 A2 720 708 0.00      
38 A2 247 243 0.00      
39 A2 159 156 0.00      
40 A2 96 95 0.00      
41 A2 58 57 0.00      
42 B1 3049 2999 108.62      
43 B1 3013 2963 175.01      
44 B1 2998 2948 1.57      
45 B1 2977 2928 0.15      
46 B1 2968 2919 0.03      
47 B1 1482 1457 13.80      
48 B1 1307 1286 0.15      
49 B1 1301 1280 0.72      
50 B1 1241 1221 0.00      
51 B1 1178 1159 0.10      
52 B1 958 942 0.66      
53 B1 816 803 1.20      
54 B1 730 718 1.93      
55 B1 720 708 8.23      
56 B1 246 242 0.00      
57 B1 153 151 0.00      
58 B1 114 112 0.00      
59 B1 39 38 0.00      
60 B2 3055 3005 32.45      
61 B2 2977 2928 49.26      
62 B2 2962 2913 0.11      
63 B2 2949 2900 0.00      
64 B2 2943 2894 0.05      
65 B2 1492 1468 0.92      
66 B2 1480 1456 0.89      
67 B2 1467 1443 0.64      
68 B2 1462 1438 0.05      
69 B2 1390 1367 1.03      
70 B2 1373 1350 0.29      
71 B2 1364 1342 1.82      
72 B2 1298 1276 2.55      
73 B2 1209 1189 4.18      
74 B2 1087 1069 5.41      
75 B2 1060 1042 0.05      
76 B2 1054 1037 0.04      
77 B2 990 974 0.05      
78 B2 887 872 3.11      
79 B2 445 438 0.12      
80 B2 386 380 0.04      
81 B2 155 152 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 59031.5 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 58057.4 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 PBEPBEultrafine/6-31G*
ABC
0.30895 0.01142 0.01122

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.361
C2 0.000 1.285 -0.479
C3 0.000 -1.285 -0.479
C4 0.000 2.570 0.361
C5 0.000 -2.570 0.361
C6 0.000 3.856 -0.479
C7 0.000 -3.856 -0.479
C8 0.000 5.133 0.369
C9 0.000 -5.133 0.369
H10 0.885 0.000 1.030
H11 -0.885 0.000 1.030
H12 0.885 1.285 -1.147
H13 -0.885 1.285 -1.147
H14 -0.885 -1.285 -1.147
H15 0.885 -1.285 -1.147
H16 0.885 2.571 1.030
H17 -0.885 2.571 1.030
H18 -0.885 -2.571 1.030
H19 0.885 -2.571 1.030
H20 -0.884 3.854 -1.146
H21 0.884 3.854 -1.146
H22 0.884 -3.854 -1.146
H23 -0.884 -3.854 -1.146
H24 0.000 6.039 -0.261
H25 -0.890 5.178 1.022
H26 0.890 5.178 1.022
H27 0.000 -6.039 -0.261
H28 0.890 -5.178 1.022
H29 -0.890 -5.178 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
C11.53541.53542.57032.57033.94613.94615.13295.13291.10871.10872.17022.17022.17022.17022.80022.80022.80022.80024.23164.23164.23164.23166.07125.29565.29566.07125.29565.2956
C21.53542.57021.53533.94582.57055.14073.94016.47372.17032.17031.10871.10872.79912.79912.17082.17084.23444.23442.79732.79735.25695.25694.75914.26634.26637.32766.69486.6948
C31.53542.57023.94581.53535.14072.57056.47373.94012.17032.17032.79912.79911.10871.10874.23444.23442.17082.17085.25695.25692.79732.79737.32766.69486.69484.75914.26634.2663
C42.57031.53533.94585.14051.53556.48052.56267.70312.79932.79932.17012.17014.23334.23331.10881.10885.25985.25982.16822.16826.65756.65753.52422.83392.83398.63197.82757.8275
C52.57033.94581.53535.14056.48051.53557.70312.56262.79932.79934.23334.23332.17012.17015.25985.25981.10881.10886.65756.65752.16822.16828.63197.82757.82753.52422.83392.8339
C63.94612.57055.14071.53556.48057.71121.53329.02844.23374.23372.79952.79955.25885.25882.16972.16976.66076.66071.10761.10767.78857.78852.19452.18962.18969.89729.20099.2009
C73.94615.14072.57056.48051.53557.71129.02841.53324.23374.23375.25885.25882.79952.79956.66076.66072.16972.16977.78857.78851.10761.10769.89729.20099.20092.19452.18962.1896
C85.13293.94016.47372.56267.70311.53329.028410.26575.25025.25024.22944.22946.65376.65372.78922.78927.78297.78292.17122.17129.15639.15631.10371.10481.104811.189810.370110.3701
C95.13296.47373.94017.70312.56269.02841.533210.26575.25025.25026.65376.65374.22944.22947.78297.78292.78922.78929.15639.15632.17122.171211.189810.370110.37011.10371.10481.1048
H101.10872.17032.17032.79932.79934.23374.23375.25025.25021.76902.52813.08563.08562.52812.57143.12113.12112.57144.76604.42584.42584.76606.23865.47415.17836.23865.17835.4741
H111.10872.17032.17032.79932.79934.23374.23375.25025.25021.76903.08562.52812.52813.08563.12112.57142.57143.12114.42584.76604.76604.42586.23865.17835.47416.23865.47415.1783
H122.17021.10872.79912.17014.23332.79955.25884.22946.65372.52813.08561.76913.12012.57012.52863.08604.76874.42843.11872.56875.13885.43464.91644.79714.45677.43066.81767.0448
H132.17021.10872.79912.17014.23332.79955.25884.22946.65373.08562.52811.76912.57013.12013.08602.52864.42844.76872.56873.11875.43465.13884.91644.45674.79717.43067.04486.8176
H142.17022.79911.10874.23332.17015.25882.79956.65374.22943.08562.52813.12012.57011.76914.76874.42842.52863.08605.13885.43463.11872.56877.43066.81767.04484.91644.79714.4567
H152.17022.79911.10874.23332.17015.25882.79956.65374.22942.52813.08562.57013.12011.76914.42844.76873.08602.52865.43465.13882.56873.11877.43067.04486.81764.91644.45674.7971
H162.80022.17084.23441.10885.25982.16976.66072.78927.78292.57143.12112.52863.08604.76874.42841.76905.43855.14283.08332.52586.78367.01043.80443.15382.60698.75167.74977.9504
H172.80022.17084.23441.10885.25982.16976.66072.78927.78293.12112.57143.08602.52864.42844.76871.76905.14285.43852.52583.08337.01046.78363.80442.60693.15388.75167.95047.7497
H182.80024.23442.17085.25981.10886.66072.16977.78292.78923.12112.57144.76874.42842.52863.08605.43855.14281.76906.78367.01043.08332.52588.75167.74977.95043.80443.15382.6069
H192.80024.23442.17085.25981.10886.66072.16977.78292.78922.57143.12114.42844.76873.08602.52865.14285.43851.76907.01046.78362.52583.08338.75167.95047.74973.80442.60693.1538
H204.23162.79735.25692.16826.65751.10767.78852.17129.15634.76604.42583.11872.56875.13885.43463.08332.52586.78367.01041.76807.90777.70752.51842.54063.09899.97189.45669.2886
H214.23162.79735.25692.16826.65751.10767.78852.17129.15634.42584.76602.56873.11875.43465.13882.52583.08337.01046.78361.76807.70757.90772.51843.09892.54069.97189.28869.4566
H224.23165.25692.79736.65752.16827.78851.10769.15632.17124.42584.76605.13885.43463.11872.56876.78367.01043.08332.52587.90777.70751.76809.97189.45669.28862.51842.54063.0989
H234.23165.25692.79736.65752.16827.78851.10769.15632.17124.76604.42585.43465.13882.56873.11877.01046.78362.52583.08337.70757.90771.76809.97189.28869.45662.51843.09892.5406
H246.07124.75917.32763.52428.63192.19459.89721.103711.18986.23866.23864.91644.91647.43067.43063.80443.80448.75168.75162.51842.51849.97189.97181.78281.782812.078511.325711.3257
H255.29564.26636.69482.83397.82752.18969.20091.104810.37015.47415.17834.79714.45676.81767.04483.15382.60697.74977.95042.54063.09899.45669.28861.78281.780811.325710.508610.3566
H265.29564.26636.69482.83397.82752.18969.20091.104810.37015.17835.47414.45674.79717.04486.81762.60693.15387.95047.74973.09892.54069.28869.45661.78281.780811.325710.356610.5086
H276.07127.32764.75918.63193.52429.89722.194511.18981.10376.23866.23867.43067.43064.91644.91648.75168.75163.80443.80449.97189.97182.51842.518412.078511.325711.32571.78281.7828
H285.29566.69484.26637.82752.83399.20092.189610.37011.10485.17835.47416.81767.04484.79714.45677.74977.95043.15382.60699.45669.28862.54063.098911.325710.508610.35661.78281.7808
H295.29566.69484.26637.82752.83399.20092.189610.37011.10485.47415.17837.04486.81764.45674.79717.95047.74972.60693.15389.28869.45663.09892.540611.325710.356610.50861.78281.7808

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.653 C1 C2 H12 109.263
C1 C2 H13 109.263 C1 C3 C5 113.653
C1 C3 H14 109.263 C1 C3 H15 109.263
C2 C1 C3 113.639 C2 C1 H10 109.266
C2 C1 H11 109.266 C2 C4 C6 113.669
C2 C4 H16 109.314 C2 C4 H17 109.314
C3 C1 H10 109.266 C3 C1 H11 109.266
C3 C5 C7 113.669 C3 C5 H18 109.314
C3 C5 H19 109.314 C4 C2 H12 109.261
C4 C2 H13 109.261 C4 C6 C8 113.251
C4 C6 H20 109.162 C4 C6 H21 109.162
C5 C3 H14 109.261 C5 C3 H15 109.261
C5 C7 C9 113.251 C5 C7 H22 109.162
C5 C7 H23 109.162 C6 C4 H16 109.210
C6 C4 H17 109.210 C6 C8 H24 111.623
C6 C8 H25 111.160 C6 C8 H26 111.160
C7 C5 H14 96.635 C7 C5 H15 96.635
C7 C9 H27 111.623 C7 C9 H28 111.160
C7 C9 H29 111.160 C8 C6 H20 109.554
C8 C6 H21 109.554 C9 C7 H22 109.554
C9 C7 H23 109.554 H10 C1 H11 105.842
H12 C2 H13 105.845 H14 C3 H15 105.845
H16 C4 H17 105.828 H18 C5 H19 105.828
H20 C6 H21 105.893 H22 C7 H23 105.893
H24 C8 H25 107.650 H24 C8 H26 107.650
H25 C8 H26 107.398 H27 C9 H28 107.650
H27 C9 H29 107.650 H28 C9 H29 107.398
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.282      
2 C -0.281      
3 C -0.281      
4 C -0.274      
5 C -0.274      
6 C -0.279      
7 C -0.279      
8 C -0.482      
9 C -0.482      
10 H 0.141      
11 H 0.141      
12 H 0.141      
13 H 0.141      
14 H 0.141      
15 H 0.141      
16 H 0.140      
17 H 0.140      
18 H 0.140      
19 H 0.140      
20 H 0.145      
21 H 0.145      
22 H 0.145      
23 H 0.145      
24 H 0.155      
25 H 0.155      
26 H 0.155      
27 H 0.155      
28 H 0.155      
29 H 0.155      


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 -0.052 0.052
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -60.169 0.000 0.000
y 0.000 -62.369 0.000
z 0.000 0.000 -61.699
Traceless
 xyz
x 1.865 0.000 0.000
y 0.000 -1.435 0.000
z 0.000 0.000 -0.430
Polar
3z2-r2-0.860
x2-y22.200
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 12.853 0.000 0.000
y 0.000 19.230 0.000
z 0.000 0.000 13.279


<r2> (average value of r2) Å2
<r2> 949.459
(<r2>)1/2 30.813