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All results from a given calculation for C9H20 (Nonane)

using model chemistry: PBEPBE/6-311G*

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/6-311G*
 hartrees
Energy at 0K-354.563695
Energy at 298.15K-354.585037
HF Energy-354.563695
Nuclear repulsion energy442.663686
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/6-311G*
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 3034 3003 56.09      
2 A1 2962 2932 50.60      
3 A1 2953 2922 214.03      
4 A1 2945 2915 9.64      
5 A1 2934 2904 1.47      
6 A1 2933 2903 1.17      
7 A1 1481 1466 18.95      
8 A1 1473 1458 0.11      
9 A1 1459 1444 0.00      
10 A1 1450 1435 0.00      
11 A1 1447 1432 0.00      
12 A1 1376 1361 3.78      
13 A1 1362 1348 0.78      
14 A1 1328 1314 0.05      
15 A1 1249 1236 0.00      
16 A1 1127 1116 0.73      
17 A1 1059 1048 0.69      
18 A1 1026 1015 0.43      
19 A1 1001 991 0.26      
20 A1 880 871 1.28      
21 A1 485 480 0.02      
22 A1 282 280 0.01      
23 A1 236 234 0.00      
24 A1 59 59 0.00      
25 A2 3029 2997 0.00      
26 A2 2991 2960 0.00      
27 A2 2971 2940 0.00      
28 A2 2954 2924 0.00      
29 A2 1469 1454 0.00      
30 A2 1317 1303 0.00      
31 A2 1298 1285 0.00      
32 A2 1278 1264 0.00      
33 A2 1195 1183 0.00      
34 A2 1024 1013 0.00      
35 A2 888 879 0.00      
36 A2 759 751 0.00      
37 A2 714 706 0.00      
38 A2 238 236 0.00      
39 A2 162 160 0.00      
40 A2 102 101 0.00      
41 A2 70 70 0.00      
42 B1 3029 2997 147.10      
43 B1 2999 2968 184.52      
44 B1 2982 2951 2.67      
45 B1 2961 2930 0.13      
46 B1 2952 2921 0.06      
47 B1 1469 1454 19.00      
48 B1 1313 1299 0.16      
49 B1 1304 1290 0.95      
50 B1 1238 1225 0.01      
51 B1 1168 1156 0.07      
52 B1 961 951 0.53      
53 B1 817 808 1.05      
54 B1 725 717 1.86      
55 B1 714 706 7.57      
56 B1 237 235 0.00      
57 B1 158 156 0.00      
58 B1 119 118 0.00      
59 B1 45 45 0.00      
60 B2 3034 3003 38.69      
61 B2 2962 2931 56.50      
62 B2 2951 2920 0.17      
63 B2 2938 2908 0.02      
64 B2 2933 2902 0.01      
65 B2 1479 1463 1.65      
66 B2 1467 1451 1.45      
67 B2 1453 1438 0.51      
68 B2 1446 1431 0.01      
69 B2 1375 1361 3.50      
70 B2 1360 1346 0.42      
71 B2 1354 1340 1.23      
72 B2 1291 1278 0.92      
73 B2 1207 1194 0.33      
74 B2 1081 1070 7.16      
75 B2 1056 1045 0.05      
76 B2 1050 1039 0.01      
77 B2 986 976 0.11      
78 B2 882 873 3.14      
79 B2 446 441 0.11      
80 B2 387 383 0.03      
81 B2 155 153 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 58740.9 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 58130.0 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/6-311G*
ABC
0.30981 0.01145 0.01125

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.358
C2 0.000 1.284 -0.480
C3 0.000 -1.284 -0.480
C4 0.000 2.567 0.359
C5 0.000 -2.567 0.359
C6 0.000 3.852 -0.477
C7 0.000 -3.852 -0.477
C8 0.000 5.126 0.371
C9 0.000 -5.126 0.371
H10 0.882 0.000 1.026
H11 -0.882 0.000 1.026
H12 0.882 1.284 -1.148
H13 -0.882 1.284 -1.148
H14 -0.882 -1.284 -1.148
H15 0.882 -1.284 -1.148
H16 0.882 2.567 1.027
H17 -0.882 2.567 1.027
H18 -0.882 -2.567 1.027
H19 0.882 -2.567 1.027
H20 -0.881 3.852 -1.145
H21 0.881 3.852 -1.145
H22 0.881 -3.852 -1.145
H23 -0.881 -3.852 -1.145
H24 0.000 6.033 -0.254
H25 -0.888 5.173 1.023
H26 0.888 5.173 1.023
H27 0.000 -6.033 -0.254
H28 0.888 -5.173 1.023
H29 -0.888 -5.173 1.023

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
C11.53311.53312.56682.56683.94153.94155.12625.12621.10651.10652.16702.16702.16702.16702.79582.79582.79582.79584.22724.22724.22724.22726.06375.29105.29106.06375.29105.2910
C21.53312.56751.53303.94082.56825.13573.93566.46622.16682.16681.10651.10652.79602.79602.16742.16744.22854.22852.79502.79505.25265.25264.75444.26354.26357.32006.68906.6890
C31.53312.56753.94081.53305.13572.56826.46623.93562.16682.16682.79602.79601.10651.10654.22854.22852.16742.16745.25265.25262.79502.79507.32006.68906.68904.75444.26354.2635
C42.56681.53303.94085.13351.53326.47292.55947.69292.79492.79492.16682.16684.22824.22821.10671.10675.25195.25192.16522.16526.65076.65073.51972.83272.83278.62137.81927.8192
C52.56683.94081.53305.13356.47291.53327.69292.55942.79492.79494.22824.22822.16682.16685.25195.25191.10671.10676.65076.65072.16522.16528.62137.81927.81923.51972.83272.8327
C63.94152.56825.13571.53326.47297.70391.53109.01814.22804.22802.79692.79695.25425.25422.16622.16626.65196.65191.10551.10557.78257.78252.19222.18772.18779.88729.19229.1922
C73.94155.13572.56826.47291.53327.70399.01811.53104.22804.22805.25425.25422.79692.79696.65196.65192.16622.16627.78257.78251.10551.10559.88729.19229.19222.19222.18772.1877
C85.12623.93566.46622.55947.69291.53109.018110.25235.24255.24254.22494.22496.64676.64672.78502.78507.77147.77142.16792.16799.14749.14741.10141.10251.102511.176410.358210.3582
C95.12626.46623.93567.69292.55949.01811.531010.25235.24255.24256.64676.64674.22494.22497.77147.77142.78502.78509.14749.14742.16792.167911.176410.358210.35821.10141.10251.1025
H101.10652.16682.16682.79492.79494.22804.22805.24255.24251.76372.52563.08053.08052.52562.56723.11463.11462.56724.75994.42134.42134.75996.22985.46775.17346.22985.17345.4677
H111.10652.16682.16682.79492.79494.22804.22805.24255.24251.76373.08052.52562.52563.08053.11462.56722.56723.11464.42134.75994.75994.42136.22985.17345.46776.22985.46775.1734
H122.16701.10652.79602.16684.22822.79695.25424.22496.64672.52563.08051.76383.11552.56812.52603.08094.76204.42343.11472.56755.13565.42994.91204.79334.45457.42386.81287.0389
H132.16701.10652.79602.16684.22822.79695.25424.22496.64673.08052.52561.76382.56813.11553.08092.52604.42344.76202.56753.11475.42995.13564.91204.45454.79337.42387.03896.8128
H142.16702.79601.10654.22822.16685.25422.79696.64674.22493.08052.52563.11552.56811.76384.76204.42342.52603.08095.13565.42993.11472.56757.42386.81287.03894.91204.79334.4545
H152.16702.79601.10654.22822.16685.25422.79696.64674.22492.52563.08052.56813.11551.76384.42344.76203.08092.52605.42995.13562.56753.11477.42387.03896.81284.91204.45454.7933
H162.79582.16744.22851.10675.25192.16626.65192.78507.77142.56723.11462.52603.08094.76204.42341.76375.42885.13443.07842.52356.77637.00193.79863.15032.60628.73947.74067.9403
H172.79582.16744.22851.10675.25192.16626.65192.78507.77143.11462.56723.08092.52604.42344.76201.76375.13445.42882.52353.07847.00196.77633.79862.60623.15038.73947.94037.7406
H182.79584.22852.16745.25191.10676.65192.16627.77142.78503.11462.56724.76204.42342.52603.08095.42885.13441.76376.77637.00193.07842.52358.73947.74067.94033.79863.15032.6062
H192.79584.22852.16745.25191.10676.65192.16627.77142.78502.56723.11464.42344.76203.08092.52605.13445.42881.76377.00196.77632.52353.07848.73947.94037.74063.79862.60623.1503
H204.22722.79505.25262.16526.65071.10557.78252.16799.14744.75994.42133.11472.56755.13565.42993.07842.52356.77637.00191.76267.90227.70322.51552.53913.09479.96349.44889.2817
H214.22722.79505.25262.16526.65071.10557.78252.16799.14744.42134.75992.56753.11475.42995.13562.52353.07847.00196.77631.76267.70327.90222.51553.09472.53919.96349.28179.4488
H224.22725.25262.79506.65072.16527.78251.10559.14742.16794.42134.75995.13565.42993.11472.56756.77637.00193.07842.52357.90227.70321.76269.96349.44889.28172.51552.53913.0947
H234.22725.25262.79506.65072.16527.78251.10559.14742.16794.75994.42135.42995.13562.56753.11477.00196.77632.52353.07847.70327.90221.76269.96349.28179.44882.51553.09472.5391
H246.06374.75447.32003.51978.62132.19229.88721.101411.17646.22986.22984.91204.91207.42387.42383.79863.79868.73948.73942.51552.51559.96349.96341.77711.777112.065411.313511.3135
H255.29104.26356.68902.83277.81922.18779.19221.102510.35825.46775.17344.79334.45456.81287.03893.15032.60627.74067.94032.53913.09479.44889.28171.77711.775911.313510.498010.3467
H265.29104.26356.68902.83277.81922.18779.19221.102510.35825.17345.46774.45454.79337.03896.81282.60623.15037.94037.74063.09472.53919.28179.44881.77711.775911.313510.346710.4980
H276.06377.32004.75448.62133.51979.88722.192211.17641.10146.22986.22987.42387.42384.91204.91208.73948.73943.79863.79869.96349.96342.51552.515512.065411.313511.31351.77711.7771
H285.29106.68904.26357.81922.83279.19222.187710.35821.10255.17345.46776.81287.03894.79334.45457.74067.94033.15032.60629.44889.28172.53913.094711.313510.498010.34671.77711.7759
H295.29106.68904.26357.81922.83279.19222.187710.35821.10255.46775.17347.03896.81284.45454.79337.94037.74062.60623.15039.28179.44883.09472.539111.313510.346710.49801.77711.7759

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.681 C1 C2 H12 109.293
C1 C2 H13 109.293 C1 C3 C5 113.681
C1 C3 H14 109.293 C1 C3 H15 109.293
C2 C1 C3 113.721 C2 C1 H10 109.282
C2 C1 H11 109.282 C2 C4 C6 113.774
C2 C4 H16 109.328 C2 C4 H17 109.328
C3 C1 H10 109.282 C3 C1 H11 109.282
C3 C5 C7 113.774 C3 C5 H18 109.328
C3 C5 H19 109.328 C4 C2 H12 109.287
C4 C2 H13 109.287 C4 C6 C8 113.286
C4 C6 H20 109.203 C4 C6 H21 109.203
C5 C3 H14 109.287 C5 C3 H15 109.287
C5 C7 C9 113.286 C5 C7 H22 109.203
C5 C7 H23 109.203 C6 C4 H16 109.217
C6 C4 H17 109.217 C6 C8 H24 111.734
C6 C8 H25 111.309 C6 C8 H26 111.309
C7 C5 H14 96.713 C7 C5 H15 96.713
C7 C9 H27 111.734 C7 C9 H28 111.309
C7 C9 H29 111.309 C8 C6 H20 109.570
C8 C6 H21 109.570 C9 C7 H22 109.570
C9 C7 H23 109.570 H10 C1 H11 105.681
H12 C2 H13 105.694 H14 C3 H15 105.694
H16 C4 H17 105.658 H18 C5 H19 105.658
H20 C6 H21 105.729 H22 C7 H23 105.729
H24 C8 H25 107.483 H24 C8 H26 107.483
H25 C8 H26 107.297 H27 C9 H28 107.483
H27 C9 H29 107.483 H28 C9 H29 107.297
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.409      
2 C -0.409      
3 C -0.409      
4 C -0.407      
5 C -0.407      
6 C -0.417      
7 C -0.417      
8 C -0.636      
9 C -0.636      
10 H 0.205      
11 H 0.205      
12 H 0.205      
13 H 0.205      
14 H 0.205      
15 H 0.205      
16 H 0.204      
17 H 0.204      
18 H 0.204      
19 H 0.204      
20 H 0.207      
21 H 0.207      
22 H 0.207      
23 H 0.207      
24 H 0.215      
25 H 0.211      
26 H 0.211      
27 H 0.215      
28 H 0.211      
29 H 0.211      


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 -0.081 0.081
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -61.353 0.000 0.000
y 0.000 -64.252 0.000
z 0.000 0.000 -63.515
Traceless
 xyz
x 2.531 0.000 0.000
y 0.000 -1.818 0.000
z 0.000 0.000 -0.713
Polar
3z2-r2-1.425
x2-y22.900
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 13.728 0.000 0.000
y 0.000 20.709 0.000
z 0.000 0.000 14.602


<r2> (average value of r2) Å2
<r2> 948.395
(<r2>)1/2 30.796