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All results from a given calculation for C9H20 (Nonane)

using model chemistry: PBEPBEultrafine/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-354.529247
Energy at 298.15K-354.550483
HF Energy-354.529247
Nuclear repulsion energy441.864552
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/6-31+G**
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 3049 3015 44.74      
2 A1 2969 2935 37.13      
3 A1 2958 2925 199.63      
4 A1 2951 2917 32.26      
5 A1 2941 2907 1.78      
6 A1 2940 2906 1.39      
7 A1 1465 1448 15.64      
8 A1 1458 1441 0.29      
9 A1 1446 1429 0.02      
10 A1 1440 1423 0.00      
11 A1 1435 1419 0.00      
12 A1 1366 1350 3.41      
13 A1 1354 1339 0.71      
14 A1 1319 1304 0.06      
15 A1 1238 1224 0.00      
16 A1 1123 1110 0.68      
17 A1 1057 1045 0.73      
18 A1 1023 1011 0.45      
19 A1 997 985 0.22      
20 A1 877 867 1.16      
21 A1 484 478 0.02      
22 A1 282 279 0.01      
23 A1 236 233 0.00      
24 A1 60 60 0.00      
25 A2 3043 3008 0.00      
26 A2 3003 2969 0.00      
27 A2 2985 2951 0.00      
28 A2 2968 2934 0.00      
29 A2 1455 1438 0.00      
30 A2 1295 1280 0.00      
31 A2 1279 1264 0.00      
32 A2 1261 1247 0.00      
33 A2 1185 1172 0.00      
34 A2 1009 998 0.00      
35 A2 878 868 0.00      
36 A2 755 746 0.00      
37 A2 713 705 0.00      
38 A2 243 240 0.00      
39 A2 155 154 0.00      
40 A2 97 96 0.00      
41 A2 56 55 0.00      
42 B1 3043 3008 108.59      
43 B1 3009 2975 176.57      
44 B1 2995 2961 1.18      
45 B1 2975 2941 0.21      
46 B1 2965 2931 0.04      
47 B1 1455 1438 19.10      
48 B1 1291 1276 0.16      
49 B1 1284 1270 1.13      
50 B1 1225 1211 0.04      
51 B1 1161 1148 0.04      
52 B1 948 937 0.50      
53 B1 810 801 0.98      
54 B1 724 715 1.62      
55 B1 712 703 6.24      
56 B1 242 239 0.00      
57 B1 153 151 0.00      
58 B1 112 110 0.00      
59 B1 39 39 0.00      
60 B2 3049 3015 34.10      
61 B2 2969 2935 59.10      
62 B2 2957 2923 0.10      
63 B2 2944 2911 0.00      
64 B2 2939 2905 0.02      
65 B2 1463 1446 1.79      
66 B2 1452 1435 1.74      
67 B2 1440 1424 0.65      
68 B2 1435 1419 0.00      
69 B2 1366 1350 2.97      
70 B2 1352 1337 0.47      
71 B2 1345 1330 1.36      
72 B2 1281 1266 1.35      
73 B2 1195 1181 1.04      
74 B2 1075 1063 5.73      
75 B2 1054 1042 0.07      
76 B2 1046 1034 0.01      
77 B2 982 971 0.15      
78 B2 879 869 3.04      
79 B2 445 440 0.11      
80 B2 386 382 0.06      
81 B2 155 153 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 58597.9 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 57929.9 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/6-31+G**
ABC
0.30927 0.01140 0.01120

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.360
C2 0.000 1.286 -0.479
C3 0.000 -1.286 -0.479
C4 0.000 2.572 0.360
C5 0.000 -2.572 0.360
C6 0.000 3.859 -0.478
C7 0.000 -3.859 -0.478
C8 0.000 5.138 0.370
C9 0.000 -5.138 0.370
H10 0.884 0.000 1.028
H11 -0.884 0.000 1.028
H12 0.885 1.286 -1.147
H13 -0.885 1.286 -1.147
H14 -0.885 -1.286 -1.147
H15 0.885 -1.286 -1.147
H16 0.884 2.573 1.028
H17 -0.884 2.573 1.028
H18 -0.884 -2.573 1.028
H19 0.884 -2.573 1.028
H20 -0.884 3.858 -1.145
H21 0.884 3.858 -1.145
H22 0.884 -3.858 -1.145
H23 -0.884 -3.858 -1.145
H24 0.000 6.043 -0.259
H25 -0.890 5.183 1.022
H26 0.890 5.183 1.022
H27 0.000 -6.043 -0.259
H28 0.890 -5.183 1.022
H29 -0.890 -5.183 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
C11.53591.53592.57242.57243.94933.94935.13765.13761.10811.10812.16972.16972.16972.16972.80192.80192.80192.80194.23444.23444.23444.23446.07505.30075.30076.07505.30075.3007
C21.53592.57251.53583.94882.57305.14553.94396.47972.16972.16971.10811.10812.80102.80102.17042.17044.23684.23682.79962.79965.26185.26184.76214.27014.27017.33286.70096.7009
C31.53592.57253.94881.53585.14552.57306.47973.94392.16972.16972.80102.80101.10811.10814.23684.23682.17042.17045.26185.26182.79962.79967.33286.70096.70094.76214.27014.2701
C42.57241.53583.94885.14471.53606.48612.56527.71002.80092.80092.16952.16954.23584.23581.10821.10825.26385.26382.16782.16786.66296.66293.52582.83682.83688.63797.83477.8347
C52.57243.94881.53585.14476.48611.53607.71002.56522.80092.80094.23584.23582.16952.16955.26385.26381.10821.10826.66296.66292.16782.16788.63797.83477.83473.52582.83682.8368
C63.94932.57305.14551.53606.48617.71851.53439.03684.23614.23612.80162.80165.26365.26362.16902.16906.66566.66561.10701.10707.79617.79612.19502.19012.19019.90509.20949.2094
C73.94935.14552.57306.48611.53607.71859.03681.53434.23614.23615.26365.26362.80162.80166.66566.66562.16902.16907.79617.79611.10701.10709.90509.20949.20942.19502.19012.1901
C85.13763.94396.47972.56527.71001.53439.036810.27525.25455.25454.23264.23266.65956.65952.79112.79117.78947.78942.17132.17139.16489.16481.10301.10421.104211.198610.379810.3798
C95.13766.47973.94397.71002.56529.03681.534310.27525.25455.25456.65956.65954.23264.23267.78947.78942.79112.79119.16489.16482.17132.171311.198610.379810.37981.10301.10421.1042
H101.10812.16972.16972.80092.80094.23614.23615.25455.25451.76892.52643.08423.08422.52642.57343.12283.12282.57344.76774.42764.42764.76776.24185.47875.18346.24185.18345.4787
H111.10812.16972.16972.80092.80094.23614.23615.25455.25451.76893.08422.52642.52643.08423.12282.57342.57343.12284.42764.76774.76774.42766.24185.18345.47876.24185.47875.1834
H122.16971.10812.80102.16954.23582.80165.26364.23266.65952.52643.08421.76903.12212.57262.52693.08464.77034.43013.12092.57165.14415.43964.91924.79994.45987.43596.82357.0505
H132.16971.10812.80102.16954.23582.80165.26364.23266.65953.08422.52641.76902.57263.12213.08462.52694.43014.77032.57163.12095.43965.14414.91924.45984.79997.43597.05056.8235
H142.16972.80101.10814.23582.16955.26362.80166.65954.23263.08422.52643.12212.57261.76904.77034.43012.52693.08465.14415.43963.12092.57167.43596.82357.05054.91924.79994.4598
H152.16972.80101.10814.23582.16955.26362.80166.65954.23262.52643.08422.57263.12211.76904.43014.77033.08462.52695.43965.14412.57163.12097.43597.05056.82354.91924.45984.7999
H162.80192.17044.23681.10825.26382.16906.66562.79117.78942.57343.12282.52693.08464.77034.43011.76905.44235.14683.08192.52426.78847.01493.80523.15612.61008.75717.75687.9572
H172.80192.17044.23681.10825.26382.16906.66562.79117.78943.12282.57343.08462.52694.43014.77031.76905.14685.44232.52423.08197.01496.78843.80522.61003.15618.75717.95727.7568
H182.80194.23682.17045.26381.10826.66562.16907.78942.79113.12282.57344.77034.43012.52693.08465.44235.14681.76906.78847.01493.08192.52428.75717.75687.95723.80523.15612.6100
H192.80194.23682.17045.26381.10826.66562.16907.78942.79112.57343.12284.43014.77033.08462.52695.14685.44231.76907.01496.78842.52423.08198.75717.95727.75683.80522.61003.1561
H204.23442.79965.26182.16786.66291.10707.79612.17139.16484.76774.42763.12092.57165.14415.43963.08192.52426.78847.01491.76767.91567.71572.51822.54023.09839.97999.46509.2973
H214.23442.79965.26182.16786.66291.10707.79612.17139.16484.42764.76772.57163.12095.43965.14412.52423.08197.01496.78841.76767.71577.91562.51823.09832.54029.97999.29739.4650
H224.23445.26182.79966.66292.16787.79611.10709.16482.17134.42764.76775.14415.43963.12092.57166.78847.01493.08192.52427.91567.71571.76769.97999.46509.29732.51822.54023.0983
H234.23445.26182.79966.66292.16787.79611.10709.16482.17134.76774.42765.43965.14412.57163.12097.01496.78842.52423.08197.71577.91561.76769.97999.29739.46502.51823.09832.5402
H246.07504.76217.33283.52588.63792.19509.90501.103011.19866.24186.24184.91924.91927.43597.43593.80523.80528.75718.75712.51822.51829.97999.97991.78141.781412.086611.334611.3346
H255.30074.27016.70092.83687.83472.19019.20941.104210.37985.47875.18344.79994.45986.82357.05053.15612.61007.75687.95722.54023.09839.46509.29731.78141.780211.334610.518510.3668
H265.30074.27016.70092.83687.83472.19019.20941.104210.37985.18345.47874.45984.79997.05056.82352.61003.15617.95727.75683.09832.54029.29739.46501.78141.780211.334610.366810.5185
H276.07507.33284.76218.63793.52589.90502.195011.19861.10306.24186.24187.43597.43594.91924.91928.75718.75713.80523.80529.97999.97992.51822.518212.086611.334611.33461.78141.7814
H285.30076.70094.27017.83472.83689.20942.190110.37981.10425.18345.47876.82357.05054.79994.45987.75687.95723.15612.61009.46509.29732.54023.098311.334610.518510.36681.78141.7802
H295.30076.70094.27017.83472.83689.20942.190110.37981.10425.47875.18347.05056.82354.45984.79997.95727.75682.61003.15619.29739.46503.09832.540211.334610.366810.51851.78141.7802

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.740 C1 C2 H12 109.224
C1 C2 H13 109.224 C1 C3 C5 113.740
C1 C3 H14 109.224 C1 C3 H15 109.224
C2 C1 C3 113.740 C2 C1 H10 109.222
C2 C1 H11 109.222 C2 C4 C6 113.780
C2 C4 H16 109.273 C2 C4 H17 109.273
C3 C1 H10 109.222 C3 C1 H11 109.222
C3 C5 C7 113.780 C3 C5 H18 109.273
C3 C5 H19 109.273 C4 C2 H12 109.217
C4 C2 H13 109.217 C4 C6 C8 113.334
C4 C6 H20 109.128 C4 C6 H21 109.128
C5 C3 H14 109.217 C5 C3 H15 109.217
C5 C7 C9 113.334 C5 C7 H22 109.128
C5 C7 H23 109.128 C6 C4 H16 109.157
C6 C4 H17 109.157 C6 C8 H24 111.625
C6 C8 H25 111.165 C6 C8 H26 111.165
C7 C5 H14 96.745 C7 C5 H15 96.745
C7 C9 H27 111.625 C7 C9 H28 111.165
C7 C9 H29 111.165 C8 C6 H20 109.517
C8 C6 H21 109.517 C9 C7 H22 109.517
C9 C7 H23 109.517 H10 C1 H11 105.915
H12 C2 H13 105.923 H14 C3 H15 105.923
H16 C4 H17 105.901 H18 C5 H19 105.901
H20 C6 H21 105.951 H22 C7 H23 105.951
H24 C8 H25 107.628 H24 C8 H26 107.628
H25 C8 H26 107.431 H27 C9 H28 107.628
H27 C9 H29 107.628 H28 C9 H29 107.431
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.221      
2 C -0.244      
3 C -0.244      
4 C -0.349      
5 C -0.349      
6 C -0.170      
7 C -0.170      
8 C -0.767      
9 C -0.767      
10 H 0.163      
11 H 0.163      
12 H 0.162      
13 H 0.162      
14 H 0.162      
15 H 0.162      
16 H 0.162      
17 H 0.162      
18 H 0.162      
19 H 0.162      
20 H 0.164      
21 H 0.164      
22 H 0.164      
23 H 0.164      
24 H 0.167      
25 H 0.168      
26 H 0.168      
27 H 0.167      
28 H 0.168      
29 H 0.168      


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 -61.610 0.000 0.000
y 0.000 -64.300 0.000
z 0.000 0.000 -63.926
Traceless
 xyz
x 2.503 0.000 0.000
y 0.000 -1.532 0.000
z 0.000 0.000 -0.971
Polar
3z2-r2-1.942
x2-y22.690
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 14.094 0.000 0.000
y 0.000 21.375 0.000
z 0.000 0.000 15.523


<r2> (average value of r2) Å2
<r2> 952.149
(<r2>)1/2 30.857