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All results from a given calculation for C9H20 (Nonane)

using model chemistry: LSDA/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 LSDA/6-31+G**
 hartrees
Energy at 0K-353.078650
Energy at 298.15K-353.100036
HF Energy-353.078650
Nuclear repulsion energy447.318253
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 LSDA/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 3065 3019 26.35      
2 A1 2972 2928 33.18      
3 A1 2958 2913 119.65      
4 A1 2948 2904 82.20      
5 A1 2938 2894 4.66      
6 A1 2934 2890 0.33      
7 A1 1445 1424 26.18      
8 A1 1438 1416 0.48      
9 A1 1425 1404 0.08      
10 A1 1419 1397 0.00      
11 A1 1414 1393 0.00      
12 A1 1360 1340 0.62      
13 A1 1350 1330 6.87      
14 A1 1305 1286 0.05      
15 A1 1218 1199 0.00      
16 A1 1142 1125 0.62      
17 A1 1090 1073 1.24      
18 A1 1062 1046 0.85      
19 A1 1023 1007 0.14      
20 A1 890 877 2.19      
21 A1 487 480 0.05      
22 A1 281 277 0.01      
23 A1 242 239 0.00      
24 A1 57 56 0.00      
25 A2 3051 3005 0.00      
26 A2 3004 2959 0.00      
27 A2 2988 2943 0.00      
28 A2 2968 2924 0.00      
29 A2 1430 1409 0.00      
30 A2 1279 1260 0.00      
31 A2 1258 1239 0.00      
32 A2 1247 1228 0.00      
33 A2 1174 1156 0.00      
34 A2 997 982 0.00      
35 A2 873 860 0.00      
36 A2 754 743 0.00      
37 A2 717 706 0.00      
38 A2 245 241 0.00      
39 A2 167 165 0.00      
40 A2 107 105 0.00      
41 A2 72 71 0.00      
42 B1 3051 3005 67.30      
43 B1 3007 2962 150.95      
44 B1 2998 2953 2.97      
45 B1 2977 2932 0.94      
46 B1 2963 2919 0.13      
47 B1 1430 1409 26.74      
48 B1 1273 1254 0.01      
49 B1 1269 1249 1.66      
50 B1 1211 1192 0.01      
51 B1 1154 1137 0.11      
52 B1 940 926 0.85      
53 B1 807 795 1.48      
54 B1 725 714 2.28      
55 B1 718 707 8.39      
56 B1 244 240 0.00      
57 B1 167 164 0.00      
58 B1 124 122 0.00      
59 B1 47 46 0.00      
60 B2 3064 3018 25.47      
61 B2 2972 2927 42.65      
62 B2 2957 2913 0.20      
63 B2 2943 2899 0.04      
64 B2 2935 2891 0.12      
65 B2 1443 1421 2.51      
66 B2 1431 1409 3.06      
67 B2 1420 1399 1.05      
68 B2 1413 1392 0.03      
69 B2 1364 1344 0.00      
70 B2 1353 1333 10.99      
71 B2 1338 1317 0.67      
72 B2 1262 1243 0.05      
73 B2 1180 1162 0.62      
74 B2 1090 1074 4.84      
75 B2 1086 1070 1.21      
76 B2 1075 1059 6.70      
77 B2 1026 1011 0.06      
78 B2 887 874 5.40      
79 B2 453 446 0.09      
80 B2 388 382 0.00      
81 B2 151 149 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 58561.7 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 57683.3 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 LSDA/6-31+G**
ABC
0.31183 0.01177 0.01157

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.350
C2 0.000 1.266 -0.476
C3 0.000 -1.266 -0.476
C4 0.000 2.531 0.351
C5 0.000 -2.531 0.351
C6 0.000 3.799 -0.473
C7 0.000 -3.799 -0.473
C8 0.000 5.052 0.373
C9 0.000 -5.052 0.373
H10 0.884 0.000 1.022
H11 -0.884 0.000 1.022
H12 0.884 1.266 -1.147
H13 -0.884 1.266 -1.147
H14 -0.884 -1.266 -1.147
H15 0.884 -1.266 -1.147
H16 0.884 2.531 1.023
H17 -0.884 2.531 1.023
H18 -0.884 -2.531 1.023
H19 0.884 -2.531 1.023
H20 -0.883 3.794 -1.143
H21 0.883 3.794 -1.143
H22 0.883 -3.794 -1.143
H23 -0.883 -3.794 -1.143
H24 0.000 5.969 -0.240
H25 -0.889 5.087 1.028
H26 0.889 5.087 1.028
H27 0.000 -5.969 -0.240
H28 0.889 -5.087 1.028
H29 -0.889 -5.087 1.028

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
C11.51181.51182.53092.53093.88713.88715.05215.05211.10991.10992.15122.15122.15122.15122.76412.76412.76412.76414.17184.17184.17184.17185.99825.20885.20885.99825.20885.2088
C21.51182.53181.51183.88602.53295.06473.88016.37472.15112.15111.10991.10992.76472.76472.15172.15174.17694.17692.75972.75975.17955.17954.70914.20204.20207.23886.58926.5892
C31.51182.53183.88601.51185.06472.53296.37473.88012.15112.15112.76472.76471.10991.10994.17694.17692.15172.15175.17955.17952.75972.75977.23886.58926.58924.70914.20204.2020
C42.53091.51183.88605.06191.51266.38332.52127.58302.76332.76332.15122.15124.17694.17691.11001.11005.18235.18232.14672.14676.55886.55883.48862.78992.78998.52067.69997.6999
C52.53093.88601.51185.06196.38331.51267.58302.52122.76332.76334.17694.17692.15122.15125.18235.18231.11001.11006.55886.55882.14672.14678.52067.69997.69993.48862.78992.7899
C63.88712.53295.06471.51266.38337.59771.51208.89124.17704.17702.76592.76595.18565.18562.15112.15116.56426.56421.10821.10827.67337.67332.18282.16882.16889.77079.05599.0559
C73.88715.06472.53296.38331.51267.59778.89121.51204.17704.17705.18565.18562.76592.76596.56426.56422.15112.15117.67337.67331.10821.10829.77079.05599.05592.18282.16882.1688
C85.05213.88016.37472.52127.58301.51208.891210.10405.16965.16964.17424.17426.55836.55832.74942.74947.66217.66212.15852.15859.01839.01831.10291.10491.104911.038110.199510.1995
C95.05216.37473.88017.58302.52128.89121.512010.10405.16965.16966.55836.55834.17424.17427.66217.66212.74942.74949.01839.01832.15852.158511.038110.199510.19951.10291.10491.1049
H101.10992.15112.15112.76332.76334.17704.17705.16965.16961.76772.51153.07133.07132.51152.53113.08733.08732.53114.71194.36804.36804.71196.16465.38765.08756.16465.08755.3876
H111.10992.15112.15112.76332.76334.17704.17705.16965.16961.76773.07132.51152.51153.07133.08732.53112.53113.08734.36804.71194.71194.36806.16465.08755.38766.16465.38765.0875
H122.15121.10992.76472.15124.17692.76595.18564.17426.55832.51153.07131.76803.08852.53242.51213.07184.71764.37383.08432.52795.06035.35994.87054.74094.39697.34546.71566.9458
H132.15121.10992.76472.15124.17692.76595.18564.17426.55833.07132.51151.76802.53243.08853.07182.51214.37384.71762.52793.08435.35995.06034.87054.39694.74097.34546.94586.7156
H142.15122.76471.10994.17692.15125.18562.76596.55834.17423.07132.51153.08852.53241.76804.71764.37382.51213.07185.06035.35993.08432.52797.34546.71566.94584.87054.74094.3969
H152.15122.76471.10994.17692.15125.18562.76596.55834.17422.51153.07132.53243.08851.76804.37384.71763.07182.51215.35995.06032.52793.08437.34546.94586.71564.87054.39694.7409
H162.76412.15174.17691.11005.18232.15116.56422.74947.66212.53113.08732.51213.07184.71764.37381.76775.36205.06223.06732.50726.68576.91533.76783.11102.55648.63897.61867.8222
H172.76412.15174.17691.11005.18232.15116.56422.74947.66213.08732.53113.07182.51214.37384.71761.76775.06225.36202.50723.06736.91536.68573.76782.55643.11108.63897.82227.6186
H182.76414.17692.15175.18231.11006.56422.15117.66212.74943.08732.53114.71764.37382.51213.07185.36205.06221.76776.68576.91533.06732.50728.63897.61867.82223.76783.11102.5564
H192.76414.17692.15175.18231.11006.56422.15117.66212.74942.53113.08734.37384.71763.07182.51215.06225.36201.76776.91536.68572.50723.06738.63897.82227.61863.76782.55643.1110
H204.17182.75975.17952.14676.55881.10827.67332.15859.01834.71194.36803.08432.52795.06035.35993.06732.50726.68576.91531.76627.79097.58812.51512.52663.08629.84459.31319.1429
H214.17182.75975.17952.14676.55881.10827.67332.15859.01834.36804.71192.52793.08435.35995.06032.50723.06736.91536.68571.76627.58817.79092.51513.08622.52669.84459.14299.3131
H224.17185.17952.75976.55882.14677.67331.10829.01832.15854.36804.71195.06035.35993.08432.52796.68576.91533.06732.50727.79097.58811.76629.84459.31319.14292.51512.52663.0862
H234.17185.17952.75976.55882.14677.67331.10829.01832.15854.71194.36805.35995.06032.52793.08436.91536.68572.50723.06737.58817.79091.76629.84459.14299.31312.51513.08622.5266
H245.99824.70917.23883.48868.52062.18289.77071.102911.03816.16466.16464.87054.87057.34547.34543.76783.76788.63898.63892.51512.51519.84459.84451.78171.781711.938211.164411.1644
H255.20884.20206.58922.78997.69992.16889.05591.104910.19955.38765.08754.74094.39696.71566.94583.11102.55647.61867.82222.52663.08629.31319.14291.78171.778311.164410.329210.1749
H265.20884.20206.58922.78997.69992.16889.05591.104910.19955.08755.38764.39694.74096.94586.71562.55643.11107.82227.61863.08622.52669.14299.31311.78171.778311.164410.174910.3292
H275.99827.23884.70918.52063.48869.77072.182811.03811.10296.16466.16467.34547.34544.87054.87058.63898.63893.76783.76789.84459.84452.51512.515111.938211.164411.16441.78171.7817
H285.20886.58924.20207.69992.78999.05592.168810.19951.10495.08755.38766.71566.94584.74094.39697.61867.82223.11102.55649.31319.14292.52663.086211.164410.329210.17491.78171.7783
H295.20886.58924.20207.69992.78999.05592.168810.19951.10495.38765.08756.94586.71564.39694.74097.82227.61862.55643.11109.14299.31313.08622.526611.164410.174910.32921.78171.7783

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.663 C1 C2 H12 109.317
C1 C2 H13 109.317 C1 C3 C5 113.663
C1 C3 H14 109.317 C1 C3 H15 109.317
C2 C1 C3 113.719 C2 C1 H10 109.310
C2 C1 H11 109.310 C2 C4 C6 113.759
C2 C4 H16 109.352 C2 C4 H17 109.352
C3 C1 H10 109.310 C3 C1 H11 109.310
C3 C5 C7 113.759 C3 C5 H18 109.352
C3 C5 H19 109.352 C4 C2 H12 109.319
C4 C2 H13 109.319 C4 C6 C8 112.934
C4 C6 H20 109.016 C4 C6 H21 109.016
C5 C3 H14 109.319 C5 C3 H15 109.319
C5 C7 C9 112.934 C5 C7 H22 109.016
C5 C7 H23 109.016 C6 C4 H16 109.255
C6 C4 H17 109.255 C6 C8 H24 112.235
C6 C8 H25 110.992 C6 C8 H26 110.992
C7 C5 H14 96.482 C7 C5 H15 96.482
C7 C9 H27 112.235 C7 C9 H28 110.992
C7 C9 H29 110.992 C8 C6 H20 109.975
C8 C6 H21 109.975 C9 C7 H22 109.975
C9 C7 H23 109.975 H10 C1 H11 105.563
H12 C2 H13 105.590 H14 C3 H15 105.590
H16 C4 H17 105.542 H18 C5 H19 105.542
H20 C6 H21 105.660 H22 C7 H23 105.660
H24 C8 H25 107.613 H24 C8 H26 107.613
H25 C8 H26 107.171 H27 C9 H28 107.613
H27 C9 H29 107.613 H28 C9 H29 107.171
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.322      
2 C -0.310      
3 C -0.310      
4 C -0.362      
5 C -0.362      
6 C -0.182      
7 C -0.182      
8 C -0.767      
9 C -0.767      
10 H 0.176      
11 H 0.176      
12 H 0.175      
13 H 0.175      
14 H 0.175      
15 H 0.175      
16 H 0.175      
17 H 0.175      
18 H 0.175      
19 H 0.175      
20 H 0.178      
21 H 0.178      
22 H 0.178      
23 H 0.178      
24 H 0.182      
25 H 0.184      
26 H 0.184      
27 H 0.182      
28 H 0.184      
29 H 0.184      


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 -0.084 0.084
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -61.653 0.000 0.000
y 0.000 -63.760 0.000
z 0.000 0.000 -63.958
Traceless
 xyz
x 2.206 0.000 0.000
y 0.000 -0.955 0.000
z 0.000 0.000 -1.251
Polar
3z2-r2-2.503
x2-y22.107
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 14.261 0.000 0.000
y 0.000 20.991 0.000
z 0.000 0.000 15.645


<r2> (average value of r2) Å2
<r2> 923.873
(<r2>)1/2 30.395