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All results from a given calculation for C9H20 (Nonane)

using model chemistry: B3PW91/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/cc-pVDZ
 hartrees
Energy at 0K-354.914843
Energy at 298.15K-354.936457
HF Energy-354.914843
Nuclear repulsion energy443.957952
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 B3PW91/cc-pVDZ
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 3122 3013 40.61      
2 A1 3036 2929 23.12      
3 A1 3028 2922 198.87      
4 A1 3021 2915 22.98      
5 A1 3014 2908 0.68      
6 A1 3011 2906 2.16      
7 A1 1486 1434 9.74      
8 A1 1477 1426 1.13      
9 A1 1465 1414 0.27      
10 A1 1462 1411 0.00      
11 A1 1457 1406 0.03      
12 A1 1403 1354 0.33      
13 A1 1395 1346 1.53      
14 A1 1354 1307 0.00      
15 A1 1269 1224 0.01      
16 A1 1157 1117 0.70      
17 A1 1093 1054 0.59      
18 A1 1059 1022 0.32      
19 A1 1029 993 0.27      
20 A1 905 873 1.31      
21 A1 496 478 0.03      
22 A1 289 278 0.03      
23 A1 242 234 0.00      
24 A1 61 59 0.00      
25 A2 3115 3006 0.00      
26 A2 3075 2967 0.00      
27 A2 3056 2949 0.00      
28 A2 3041 2934 0.00      
29 A2 1468 1416 0.00      
30 A2 1329 1283 0.00      
31 A2 1311 1266 0.00      
32 A2 1293 1248 0.00      
33 A2 1214 1171 0.00      
34 A2 1034 998 0.00      
35 A2 902 870 0.00      
36 A2 777 750 0.00      
37 A2 737 711 0.00      
38 A2 251 242 0.00      
39 A2 168 162 0.00      
40 A2 104 100 0.00      
41 A2 70 67 0.00      
42 B1 3115 3006 101.36      
43 B1 3082 2974 170.54      
44 B1 3066 2959 2.65      
45 B1 3047 2940 0.08      
46 B1 3038 2932 0.04      
47 B1 1468 1416 13.64      
48 B1 1325 1279 0.14      
49 B1 1318 1272 0.69      
50 B1 1255 1211 0.00      
51 B1 1191 1149 0.11      
52 B1 973 939 0.59      
53 B1 833 803 1.09      
54 B1 746 720 1.99      
55 B1 738 712 7.13      
56 B1 250 241 0.00      
57 B1 162 157 0.00      
58 B1 123 118 0.00      
59 B1 45 43 0.00      
60 B2 3122 3012 29.46      
61 B2 3035 2929 50.68      
62 B2 3027 2921 0.25      
63 B2 3015 2910 0.10      
64 B2 3011 2906 0.00      
65 B2 1482 1430 0.52      
66 B2 1471 1420 0.69      
67 B2 1461 1409 0.80      
68 B2 1457 1406 0.01      
69 B2 1407 1357 0.07      
70 B2 1397 1348 2.42      
71 B2 1383 1335 0.52      
72 B2 1314 1268 2.55      
73 B2 1224 1181 5.14      
74 B2 1106 1068 2.15      
75 B2 1089 1051 0.05      
76 B2 1082 1044 0.01      
77 B2 1019 983 0.10      
78 B2 905 874 2.58      
79 B2 457 441 0.10      
80 B2 395 381 0.03      
81 B2 158 152 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 60031.0 cm-1
Scaled (by 0.965) 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 B3PW91/cc-pVDZ
ABC
0.31166 0.01152 0.01132

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.358
C2 0.000 1.279 -0.476
C3 0.000 -1.279 -0.476
C4 0.000 2.558 0.358
C5 0.000 -2.558 0.358
C6 0.000 3.838 -0.475
C7 0.000 -3.838 -0.475
C8 0.000 5.109 0.367
C9 0.000 -5.109 0.367
H10 0.881 0.000 1.026
H11 -0.881 0.000 1.026
H12 0.881 1.279 -1.144
H13 -0.881 1.279 -1.144
H14 -0.881 -1.279 -1.144
H15 0.881 -1.279 -1.144
H16 0.881 2.558 1.027
H17 -0.881 2.558 1.027
H18 -0.881 -2.558 1.027
H19 0.881 -2.558 1.027
H20 -0.881 3.836 -1.143
H21 0.881 3.836 -1.143
H22 0.881 -3.836 -1.143
H23 -0.881 -3.836 -1.143
H24 0.000 6.013 -0.262
H25 -0.888 5.158 1.019
H26 0.888 5.158 1.019
H27 0.000 -6.013 -0.262
H28 0.888 -5.158 1.019
H29 -0.888 -5.158 1.019

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
C11.52721.52722.55792.55793.92723.92725.10935.10931.10601.10602.16112.16112.16112.16112.78742.78742.78742.78744.21274.21274.21274.21276.04505.27555.27556.04505.27555.2755
C21.52722.55821.52703.92672.55875.11693.92186.44372.16112.16111.10611.10612.78712.78712.16162.16164.21454.21452.78572.78575.23345.23344.73874.25084.25087.29526.66796.6679
C31.52722.55823.92671.52705.11692.55876.44373.92182.16112.16112.78712.78711.10611.10614.21454.21452.16162.16165.23345.23342.78572.78577.29526.66796.66794.73874.25084.2508
C42.55791.52703.92675.11581.52746.44982.55137.66722.78682.78682.16112.16114.21404.21401.10621.10625.23465.23462.15962.15966.62696.62693.51042.82592.82598.59347.79497.7949
C52.55793.92671.52705.11586.44981.52747.66722.55132.78682.78684.21404.21402.16112.16115.23465.23461.10621.10626.62696.62692.15962.15968.59347.79497.79493.51042.82592.8259
C63.92722.55875.11691.52746.44987.67561.52518.98664.21434.21432.78772.78775.23525.23522.16102.16106.62916.62911.10531.10537.75337.75332.18562.18262.18269.85319.16229.1622
C73.92725.11692.55876.44981.52747.67568.98661.52514.21434.21435.23525.23522.78772.78776.62916.62912.16102.16107.75337.75331.10531.10539.85319.16229.16222.18562.18262.1826
C85.10933.92186.44372.55137.66721.52518.986610.21855.22655.22654.21084.21086.62366.62362.77832.77837.74637.74632.16232.16239.11489.11481.10131.10281.102811.140110.326210.3262
C95.10936.44373.92187.66722.55138.98661.525110.21855.22655.22656.62366.62364.21084.21087.74637.74632.77832.77839.11489.11482.16232.162311.140110.326210.32621.10131.10281.1028
H101.10602.16112.16112.78682.78684.21434.21435.22655.22651.76282.51963.07503.07502.51962.55843.10703.10702.55844.74654.40714.40714.74656.21245.45325.15816.21245.15815.4532
H111.10602.16112.16112.78682.78684.21434.21435.22655.22651.76283.07502.51962.51963.07503.10702.55842.55843.10704.40714.74654.74654.40716.21245.15815.45326.21245.45325.1581
H122.16111.10612.78712.16114.21402.78775.23524.21086.62362.51963.07501.76283.10672.55822.52003.07544.74854.40913.10582.55735.11555.41064.89544.78084.44137.39796.79087.0176
H132.16111.10612.78712.16114.21402.78775.23524.21086.62363.07502.51961.76282.55823.10673.07542.52004.40914.74852.55733.10585.41065.11554.89544.44134.78087.39797.01766.7908
H142.16112.78711.10614.21402.16115.23522.78776.62364.21083.07502.51963.10672.55821.76284.74854.40912.52003.07545.11555.41063.10582.55737.39796.79087.01764.89544.78084.4413
H152.16112.78711.10614.21402.16115.23522.78776.62364.21082.51963.07502.55823.10671.76284.40914.74853.07542.52005.41065.11552.55733.10587.39797.01766.79084.89544.44134.7808
H162.78742.16164.21451.10625.23462.16106.62912.77837.74632.55843.10702.52003.07544.74854.40911.76305.41215.11693.07352.51796.75286.97903.79123.14482.59968.71267.71657.9168
H172.78742.16164.21451.10625.23462.16106.62912.77837.74633.10702.55843.07542.52004.40914.74851.76305.11695.41212.51793.07356.97906.75283.79122.59963.14488.71267.91687.7165
H182.78744.21452.16165.23461.10626.62912.16107.74632.77833.10702.55844.74854.40912.52003.07545.41215.11691.76306.75286.97903.07352.51798.71267.71657.91683.79123.14482.5996
H192.78744.21452.16165.23461.10626.62912.16107.74632.77832.55843.10704.40914.74853.07542.52005.11695.41211.76306.97906.75282.51793.07358.71267.91687.71653.79122.59963.1448
H204.21272.78575.23342.15966.62691.10537.75332.16239.11484.74654.40713.10582.55735.11555.41063.07352.51796.75286.97901.76217.87257.67272.50772.53353.09019.92789.41819.2505
H214.21272.78575.23342.15966.62691.10537.75332.16239.11484.40714.74652.55733.10585.41065.11552.51793.07356.97906.75281.76217.67277.87252.50773.09012.53359.92789.25059.4181
H224.21275.23342.78576.62692.15967.75331.10539.11482.16234.40714.74655.11555.41063.10582.55736.75286.97903.07352.51797.87257.67271.76219.92789.41819.25052.50772.53353.0901
H234.21275.23342.78576.62692.15967.75331.10539.11482.16234.74654.40715.41065.11552.55733.10586.97906.75282.51793.07357.67277.87251.76219.92789.25059.41812.50773.09012.5335
H246.04504.73877.29523.51048.59342.18569.85311.101311.14016.21246.21244.89544.89547.39797.39793.79123.79128.71268.71262.50772.50779.92789.92781.77801.778012.026011.279311.2793
H255.27554.25086.66792.82597.79492.18269.16221.102810.32625.45325.15814.78084.44136.79087.01763.14482.59967.71657.91682.53353.09019.41819.25051.77801.776411.279310.467910.3161
H265.27554.25086.66792.82597.79492.18269.16221.102810.32625.15815.45324.44134.78087.01766.79082.59963.14487.91687.71653.09012.53359.25059.41811.77801.776411.279310.316110.4679
H276.04507.29524.73878.59343.51049.85312.185611.14011.10136.21246.21247.39797.39794.89544.89548.71268.71263.79123.79129.92789.92782.50772.507712.026011.279311.27931.77801.7780
H285.27556.66794.25087.79492.82599.16222.182610.32621.10285.15815.45326.79087.01764.78084.44137.71657.91683.14482.59969.41819.25052.53353.090111.279310.467910.31611.77801.7764
H295.27556.66794.25087.79492.82599.16222.182610.32621.10285.45325.15817.01766.79084.44134.78087.91687.71652.59963.14489.25059.41813.09012.533511.279310.316110.46791.77801.7764

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.758 C1 C2 H12 109.272
C1 C2 H13 109.272 C1 C3 C5 113.758
C1 C3 H14 109.272 C1 C3 H15 109.272
C2 C1 C3 113.768 C2 C1 H10 109.273
C2 C1 H11 109.273 C2 C4 C6 113.797
C2 C4 H16 109.304 C2 C4 H17 109.304
C3 C1 H10 109.273 C3 C1 H11 109.273
C3 C5 C7 113.797 C3 C5 H18 109.304
C3 C5 H19 109.304 C4 C2 H12 109.277
C4 C2 H13 109.277 C4 C6 C8 113.405
C4 C6 H20 109.177 C4 C6 H21 109.177
C5 C3 H14 109.277 C5 C3 H15 109.277
C5 C7 C9 113.405 C5 C7 H22 109.177
C5 C7 H23 109.177 C6 C4 H16 109.230
C6 C4 H17 109.230 C6 C8 H24 111.628
C6 C8 H25 111.302 C6 C8 H26 111.302
C7 C5 H14 96.682 C7 C5 H15 96.682
C7 C9 H27 111.628 C7 C9 H28 111.302
C7 C9 H29 111.302 C8 C6 H20 109.544
C8 C6 H21 109.544 C9 C7 H22 109.544
C9 C7 H23 109.544 H10 C1 H11 105.665
H12 C2 H13 105.669 H14 C3 H15 105.669
H16 C4 H17 105.655 H18 C5 H19 105.655
H20 C6 H21 105.705 H22 C7 H23 105.705
H24 C8 H25 107.545 H24 C8 H26 107.545
H25 C8 H26 107.300 H27 C9 H28 107.545
H27 C9 H29 107.545 H28 C9 H29 107.300
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.060      
2 C -0.060      
3 C -0.060      
4 C -0.065      
5 C -0.065      
6 C -0.097      
7 C -0.097      
8 C -0.069      
9 C -0.069      
10 H 0.029      
11 H 0.029      
12 H 0.028      
13 H 0.028      
14 H 0.028      
15 H 0.028      
16 H 0.028      
17 H 0.028      
18 H 0.028      
19 H 0.028      
20 H 0.032      
21 H 0.032      
22 H 0.032      
23 H 0.032      
24 H 0.037      
25 H 0.040      
26 H 0.040      
27 H 0.037      
28 H 0.040      
29 H 0.040      


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 -0.061 0.061
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -60.340 0.000 0.000
y 0.000 -62.648 0.000
z 0.000 0.000 -61.982
Traceless
 xyz
x 1.975 0.000 0.000
y 0.000 -1.487 0.000
z 0.000 0.000 -0.488
Polar
3z2-r2-0.976
x2-y22.308
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 13.214 0.000 0.000
y 0.000 19.689 0.000
z 0.000 0.000 13.915


<r2> (average value of r2) Å2
<r2> 941.446
(<r2>)1/2 30.683