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All results from a given calculation for C9H20 (Nonane)

using model chemistry: PBE1PBE/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/3-21G
 hartrees
Energy at 0K-352.664484
Energy at 298.15K-352.686292
HF Energy-352.664484
Nuclear repulsion energy443.970378
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 PBE1PBE/3-21G
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 3139 3015 35.55      
2 A1 3064 2943 159.88      
3 A1 3060 2939 0.13      
4 A1 3057 2936 5.72      
5 A1 3046 2925 0.93      
6 A1 3044 2924 0.01      
7 A1 1568 1506 19.62      
8 A1 1561 1499 5.72      
9 A1 1548 1487 0.46      
10 A1 1542 1481 0.01      
11 A1 1536 1476 0.02      
12 A1 1459 1401 7.15      
13 A1 1409 1353 0.90      
14 A1 1396 1341 0.39      
15 A1 1329 1277 0.03      
16 A1 1174 1128 1.74      
17 A1 1086 1043 0.41      
18 A1 1046 1005 0.50      
19 A1 1034 993 0.54      
20 A1 911 875 1.71      
21 A1 508 488 0.09      
22 A1 296 284 0.08      
23 A1 245 235 0.01      
24 A1 63 60 0.01      
25 A2 3139 3015 0.00      
26 A2 3112 2989 0.00      
27 A2 3091 2968 0.00      
28 A2 3074 2952 0.00      
29 A2 1563 1501 0.00      
30 A2 1385 1330 0.00      
31 A2 1365 1311 0.00      
32 A2 1349 1295 0.00      
33 A2 1263 1213 0.00      
34 A2 1093 1050 0.00      
35 A2 943 906 0.00      
36 A2 803 772 0.00      
37 A2 751 721 0.00      
38 A2 251 241 0.00      
39 A2 171 164 0.00      
40 A2 105 101 0.00      
41 A2 75 72 0.00      
42 B1 3139 3015 127.19      
43 B1 3122 2998 71.35      
44 B1 3102 2979 1.09      
45 B1 3081 2959 0.04      
46 B1 3070 2949 0.01      
47 B1 1563 1501 20.92      
48 B1 1381 1326 0.08      
49 B1 1373 1318 0.75      
50 B1 1309 1257 0.05      
51 B1 1230 1181 0.40      
52 B1 1023 982 1.36      
53 B1 866 832 2.10      
54 B1 766 735 3.19      
55 B1 749 719 13.54      
56 B1 250 240 0.00      
57 B1 163 157 0.00      
58 B1 127 122 0.00      
59 B1 47 45 0.00      
60 B2 3139 3015 26.76      
61 B2 3062 2941 10.55      
62 B2 3060 2939 25.59      
63 B2 3050 2929 0.18      
64 B2 3044 2923 0.01      
65 B2 1567 1505 3.54      
66 B2 1554 1493 1.11      
67 B2 1542 1481 0.18      
68 B2 1536 1475 0.01      
69 B2 1458 1401 8.63      
70 B2 1411 1355 0.84      
71 B2 1400 1345 0.64      
72 B2 1367 1313 0.08      
73 B2 1285 1234 4.60      
74 B2 1135 1090 22.65      
75 B2 1083 1040 0.07      
76 B2 1072 1030 0.09      
77 B2 1002 962 0.05      
78 B2 919 883 4.37      
79 B2 465 447 0.14      
80 B2 406 390 0.02      
81 B2 162 156 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 61365.3 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 58935.2 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 PBE1PBE/3-21G
ABC
0.30634 0.01156 0.01135

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.362
C2 0.000 1.278 -0.490
C3 0.000 -1.278 -0.490
C4 0.000 2.555 0.363
C5 0.000 -2.555 0.363
C6 0.000 3.834 -0.487
C7 0.000 -3.834 -0.487
C8 0.000 5.101 0.382
C9 0.000 -5.101 0.382
H10 0.885 0.000 1.016
H11 -0.885 0.000 1.016
H12 0.885 1.278 -1.143
H13 -0.885 1.278 -1.143
H14 -0.885 -1.278 -1.143
H15 0.885 -1.278 -1.143
H16 0.885 2.555 1.017
H17 -0.885 2.555 1.017
H18 -0.885 -2.555 1.017
H19 0.885 -2.555 1.017
H20 -0.884 3.832 -1.140
H21 0.884 3.832 -1.140
H22 0.884 -3.832 -1.140
H23 -0.884 -3.832 -1.140
H24 0.000 6.008 -0.234
H25 -0.888 5.123 1.026
H26 0.888 5.123 1.026
H27 0.000 -6.008 -0.234
H28 0.888 -5.123 1.026
H29 -0.888 -5.123 1.026

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
C11.53621.53622.55492.55493.92743.92745.10105.10101.10011.10012.16432.16432.16432.16432.78202.78202.78202.78204.20984.20984.20984.20986.03715.24205.24206.03715.24205.2420
C21.53622.55571.53603.92672.55665.11233.92136.43822.16422.16421.10021.10022.78262.78262.16472.16474.21254.21252.77982.77985.22645.22644.73664.22794.22797.28996.63816.6381
C31.53622.55573.92671.53605.11232.55666.43823.92132.16422.16422.78262.78261.10021.10024.21254.21252.16472.16475.22645.22642.77982.77987.28996.63816.63814.73664.22794.2279
C42.55491.53603.92675.10991.53636.44572.54617.65592.78152.78152.16442.16444.21254.21251.10021.10025.22705.22702.16152.16156.62076.62073.50402.79722.79728.58337.75797.7579
C52.55493.92671.53605.10996.44571.53637.65592.54612.78152.78154.21254.21252.16442.16445.22705.22701.10021.10026.62076.62072.16152.16158.58337.75797.75793.50402.79722.7972
C63.92742.55665.11231.53636.44577.66891.53588.97764.21244.21242.78392.78395.22995.22992.16382.16386.62346.62341.09911.09917.74497.74492.18772.17672.17679.84529.12819.1281
C73.92745.11232.55666.44571.53637.66898.97761.53584.21244.21245.22995.22992.78392.78396.62346.62342.16382.16387.74497.74491.09911.09919.84529.12819.12812.18772.17672.1767
C85.10103.92136.43822.54617.65591.53588.977610.20195.21595.21594.21014.21016.61826.61822.76932.76937.73317.73312.16962.16969.10479.10471.09621.09711.097111.125610.283110.2831
C95.10106.43823.92137.65592.54618.97761.535810.20195.21595.21596.61826.61824.21014.21017.73317.73312.76932.76939.10479.10472.16962.169611.125610.283110.28311.09621.09711.0971
H101.10012.16422.16422.78152.78154.21244.21245.21595.21591.77032.50893.07073.07072.50892.55503.10833.10832.55504.73934.39664.39664.73936.19975.42165.12356.19975.12355.4216
H111.10012.16422.16422.78152.78154.21244.21245.21595.21591.77033.07072.50892.50893.07073.10832.55502.55503.10834.39664.73934.73934.39666.19975.12355.42166.19975.42165.1235
H122.16431.10022.78262.16444.21252.78395.22994.21016.61822.50893.07071.77053.10932.55602.50963.07114.74274.39993.10712.55405.11005.40774.89674.75784.41517.39526.75916.9877
H132.16431.10022.78262.16444.21252.78395.22994.21016.61823.07072.50891.77052.55603.10933.07112.50964.39994.74272.55403.10715.40775.11004.89674.41514.75787.39526.98776.7591
H142.16432.78261.10024.21252.16445.22992.78396.61824.21013.07072.50893.10932.55601.77054.74274.39992.50963.07115.11005.40773.10712.55407.39526.75916.98774.89674.75784.4151
H152.16432.78261.10024.21252.16445.22992.78396.61824.21012.50893.07072.55603.10931.77054.39994.74273.07112.50965.40775.11002.55403.10717.39526.98776.75914.89674.41514.7578
H162.78202.16474.21251.10025.22702.16386.62342.76937.73312.55503.10832.50963.07114.74274.39991.77005.40785.11003.06802.50646.74136.96963.77753.12092.56858.69867.67857.8805
H172.78202.16474.21251.10025.22702.16386.62342.76937.73313.10832.55503.07112.50964.39994.74271.77005.11005.40782.50643.06806.96966.74133.77752.56853.12098.69867.88057.6785
H182.78204.21252.16475.22701.10026.62342.16387.73312.76933.10832.55504.74274.39992.50963.07115.40785.11001.77006.74136.96963.06802.50648.69867.67857.88053.77753.12092.5685
H192.78204.21252.16475.22701.10026.62342.16387.73312.76932.55503.10834.39994.74273.07112.50965.11005.40781.77006.96966.74132.50643.06808.69867.88057.67853.77752.56853.1209
H204.20982.77985.22642.16156.62071.09917.74492.16969.10474.73934.39663.10712.55405.11005.40773.06802.50646.74136.96961.76857.86547.66402.51682.52143.08199.92069.38259.2136
H214.20982.77985.22642.16156.62071.09917.74492.16969.10474.39664.73932.55403.10715.40775.11002.50643.06806.96966.74131.76857.66407.86542.51683.08192.52149.92069.21369.3825
H224.20985.22642.77986.62072.16157.74491.09919.10472.16964.39664.73935.11005.40773.10712.55406.74136.96963.06802.50647.86547.66401.76859.92069.38259.21362.51682.52143.0819
H234.20985.22642.77986.62072.16157.74491.09919.10472.16964.73934.39665.40775.11002.55403.10716.96966.74132.50643.06807.66407.86541.76859.92069.21369.38252.51683.08192.5214
H246.03714.73667.28993.50408.58332.18779.84521.096211.12566.19976.19974.89674.89677.39527.39523.77753.77758.69868.69862.51682.51689.92069.92061.77711.777112.015111.237311.2373
H255.24204.22796.63812.79727.75792.17679.12811.097110.28315.42165.12354.75784.41516.75916.98773.12092.56857.67857.88052.52143.08199.38259.21361.77711.775511.237310.399710.2470
H265.24204.22796.63812.79727.75792.17679.12811.097110.28315.12355.42164.41514.75786.98776.75912.56853.12097.88057.67853.08192.52149.21369.38251.77711.775511.237310.247010.3997
H276.03717.28994.73668.58333.50409.84522.187711.12561.09626.19976.19977.39527.39524.89674.89678.69868.69863.77753.77759.92069.92062.51682.516812.015111.237311.23731.77711.7771
H285.24206.63814.22797.75792.79729.12812.176710.28311.09715.12355.42166.75916.98774.75784.41517.67857.88053.12092.56859.38259.21362.52143.081911.237310.399710.24701.77711.7755
H295.24206.63814.22797.75792.79729.12812.176710.28311.09715.42165.12356.98776.75914.41514.75787.88057.67852.56853.12099.21369.38253.08192.521411.237310.247010.39971.77711.7755

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.533 C1 C2 H12 109.247
C1 C2 H13 109.247 C1 C3 C5 112.533
C1 C3 H14 109.247 C1 C3 H15 109.247
C2 C1 C3 112.582 C2 C1 H10 109.241
C2 C1 H11 109.241 C2 C4 C6 112.638
C2 C4 H16 109.279 C2 C4 H17 109.279
C3 C1 H10 109.241 C3 C1 H11 109.241
C3 C5 C7 112.638 C3 C5 H18 109.279
C3 C5 H19 109.279 C4 C2 H12 109.258
C4 C2 H13 109.258 C4 C6 C8 111.951
C4 C6 H20 109.078 C4 C6 H21 109.078
C5 C3 H14 109.258 C5 C3 H15 109.258
C5 C7 C9 111.951 C5 C7 H22 109.078
C5 C7 H23 109.078 C6 C4 H16 109.194
C6 C4 H17 109.194 C6 C8 H24 111.350
C6 C8 H25 110.427 C6 C8 H26 110.427
C7 C5 H14 96.088 C7 C5 H15 96.088
C7 C9 H27 111.350 C7 C9 H28 110.427
C7 C9 H29 110.427 C8 C6 H20 109.741
C8 C6 H21 109.741 C9 C7 H22 109.741
C9 C7 H23 109.741 H10 C1 H11 107.145
H12 C2 H13 107.151 H14 C3 H15 107.151
H16 C4 H17 107.105 H18 C5 H19 107.105
H20 C6 H21 107.126 H22 C7 H23 107.126
H24 C8 H25 108.246 H24 C8 H26 108.246
H25 C8 H26 108.040 H27 C9 H28 108.246
H27 C9 H29 108.246 H28 C9 H29 108.040
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.420      
2 C -0.421      
3 C -0.421      
4 C -0.414      
5 C -0.414      
6 C -0.441      
7 C -0.441      
8 C -0.626      
9 C -0.626      
10 H 0.211      
11 H 0.211      
12 H 0.210      
13 H 0.210      
14 H 0.210      
15 H 0.210      
16 H 0.210      
17 H 0.210      
18 H 0.210      
19 H 0.210      
20 H 0.214      
21 H 0.214      
22 H 0.214      
23 H 0.214      
24 H 0.212      
25 H 0.211      
26 H 0.211      
27 H 0.212      
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 -0.023 0.023
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -60.382 0.000 0.000
y 0.000 -62.160 0.000
z 0.000 0.000 -61.728
Traceless
 xyz
x 1.562 0.000 0.000
y 0.000 -1.105 0.000
z 0.000 0.000 -0.457
Polar
3z2-r2-0.914
x2-y21.778
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.984 0.000 0.000
y 0.000 17.278 0.000
z 0.000 0.000 12.219


<r2> (average value of r2) Å2
<r2> 938.440
(<r2>)1/2 30.634