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All results from a given calculation for C9H20 (Nonane)

using model chemistry: B2PLYP/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-354.787005
Energy at 298.15K-354.808644
HF Energy-354.270209
Nuclear repulsion energy445.518175
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 B2PLYP/cc-pVTZ
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 3116 2989 47.65      
2 A1 3045 2921 44.00      
3 A1 3039 2915 172.48      
4 A1 3031 2908 16.00      
5 A1 3021 2898 1.31      
6 A1 3019 2897 1.21      
7 A1 1528 1466 12.58      
8 A1 1519 1458 0.51      
9 A1 1507 1446 0.08      
10 A1 1499 1438 0.01      
11 A1 1496 1435 0.00      
12 A1 1423 1365 2.51      
13 A1 1410 1353 0.79      
14 A1 1377 1321 0.13      
15 A1 1297 1244 0.00      
16 A1 1165 1118 0.53      
17 A1 1083 1039 0.47      
18 A1 1045 1003 0.29      
19 A1 1030 988 0.16      
20 A1 903 866 0.76      
21 A1 498 478 0.01      
22 A1 290 279 0.01      
23 A1 242 232 0.00      
24 A1 62 59 0.00      
25 A2 3112 2986 0.00      
26 A2 3078 2953 0.00      
27 A2 3059 2934 0.00      
28 A2 3042 2919 0.00      
29 A2 1514 1452 0.00      
30 A2 1351 1296 0.00      
31 A2 1336 1282 0.00      
32 A2 1316 1262 0.00      
33 A2 1240 1190 0.00      
34 A2 1051 1008 0.00      
35 A2 914 877 0.00      
36 A2 784 753 0.00      
37 A2 738 708 0.00      
38 A2 246 236 0.00      
39 A2 162 156 0.00      
40 A2 101 97 0.00      
41 A2 64 62 0.00      
42 B1 3112 2986 126.72      
43 B1 3085 2960 152.47      
44 B1 3069 2944 1.59      
45 B1 3049 2925 0.18      
46 B1 3040 2917 0.06      
47 B1 1514 1452 13.32      
48 B1 1347 1292 0.19      
49 B1 1340 1285 0.78      
50 B1 1279 1227 0.04      
51 B1 1216 1166 0.02      
52 B1 988 947 0.29      
53 B1 843 808 0.59      
54 B1 750 720 1.16      
55 B1 737 707 5.34      
56 B1 246 236 0.00      
57 B1 158 152 0.00      
58 B1 117 112 0.01      
59 B1 43 42 0.00      
60 B2 3116 2989 33.41      
61 B2 3045 2921 48.52      
62 B2 3037 2914 0.13      
63 B2 3024 2902 0.02      
64 B2 3019 2896 0.01      
65 B2 1525 1463 0.72      
66 B2 1513 1452 1.00      
67 B2 1501 1441 0.47      
68 B2 1495 1435 0.03      
69 B2 1423 1365 1.25      
70 B2 1408 1351 0.24      
71 B2 1402 1345 1.29      
72 B2 1340 1285 1.34      
73 B2 1251 1200 1.84      
74 B2 1117 1072 3.22      
75 B2 1082 1038 0.01      
76 B2 1071 1028 0.05      
77 B2 1005 964 0.15      
78 B2 907 870 2.13      
79 B2 458 439 0.11      
80 B2 397 381 0.05      
81 B2 159 153 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 60488.1 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 58032.2 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 B2PLYP/cc-pVTZ
ABC
0.31388 0.01158 0.01137

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.358
C2 0.000 1.277 -0.479
C3 0.000 -1.277 -0.479
C4 0.000 2.553 0.359
C5 0.000 -2.553 0.359
C6 0.000 3.830 -0.478
C7 0.000 -3.830 -0.478
C8 0.000 5.098 0.371
C9 0.000 -5.098 0.371
H10 0.875 0.000 1.015
H11 -0.875 0.000 1.015
H12 0.875 1.277 -1.136
H13 -0.875 1.277 -1.136
H14 -0.875 -1.277 -1.136
H15 0.875 -1.277 -1.136
H16 0.874 2.553 1.016
H17 -0.874 2.553 1.016
H18 -0.874 -2.553 1.016
H19 0.874 -2.553 1.016
H20 -0.874 3.829 -1.134
H21 0.874 3.829 -1.134
H22 0.874 -3.829 -1.134
H23 -0.874 -3.829 -1.134
H24 0.000 5.995 -0.248
H25 -0.880 5.138 1.014
H26 0.880 5.138 1.014
H27 0.000 -5.995 -0.248
H28 0.880 -5.138 1.014
H29 -0.880 -5.138 1.014

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
C11.52681.52682.55282.55283.92023.92025.09835.09831.09381.09382.15132.15132.15132.15132.77792.77792.77792.77794.20144.20144.20144.20146.02535.25375.25376.02535.25375.2537
C21.52682.55321.52653.92002.55345.10663.91516.43132.15122.15121.09381.09382.77782.77782.15162.15164.20344.20342.77622.77625.22125.22124.72374.23234.23237.27506.64446.6444
C31.52682.55323.92001.52655.10662.55346.43133.91512.15122.15122.77782.77781.09381.09384.20344.20342.15162.15165.22125.22122.77622.77627.27506.64446.64444.72374.23234.2323
C42.55281.52653.92005.10561.52666.43742.54557.65112.77722.77722.15102.15104.20294.20291.09391.09395.22215.22212.14932.14936.61216.61213.49502.80822.80828.56907.76857.7685
C52.55283.92001.52655.10566.43741.52667.65112.54552.77722.77724.20294.20292.15102.15105.22215.22211.09391.09396.61216.61212.14932.14938.56907.76857.76853.49502.80822.8082
C63.92022.55345.10661.52666.43747.66011.52608.96864.20274.20272.77802.77805.22285.22282.15062.15066.61396.61391.09271.09277.73677.73672.17682.17012.17019.82749.13359.1335
C73.92025.10662.55346.43741.52667.66018.96861.52604.20274.20275.22285.22282.77802.77806.61396.61392.15062.15067.73677.73671.09271.09279.82749.13359.13352.17682.17012.1701
C85.09833.91516.43132.54557.65111.52608.968610.19665.21275.21274.20004.20006.60886.60882.76712.76717.72847.72842.15372.15379.09549.09541.08951.09041.090411.110210.294010.2940
C95.09836.43133.91517.65112.54558.96861.526010.19665.21275.21276.60886.60884.20004.20007.72847.72842.76712.76719.09549.09542.15372.153711.110210.294010.29401.08951.09041.0904
H101.09382.15122.15122.77722.77724.20274.20275.21275.21271.74912.50163.05253.05252.50162.55343.09503.09502.55344.72624.39094.39094.72626.18855.42915.13796.18855.13795.4291
H111.09382.15122.15122.77722.77724.20274.20275.21275.21271.74913.05252.50162.50163.05253.09502.55342.55343.09504.39094.72624.72624.39096.18855.13795.42916.18855.42915.1379
H122.15131.09382.77782.15104.20292.77805.22284.20006.60882.50163.05251.74913.09512.55352.50203.05274.72864.39323.09382.55245.10595.39694.87984.75484.41937.37756.76536.9890
H132.15131.09382.77782.15104.20292.77805.22284.20006.60883.05252.50161.74912.55353.09513.05272.50204.39324.72862.55243.09385.39695.10594.87984.41934.75487.37756.98906.7653
H142.15132.77781.09384.20292.15105.22282.77806.60884.20003.05252.50163.09512.55351.74914.72864.39322.50203.05275.10595.39693.09382.55247.37756.76536.98904.87984.75484.4193
H152.15132.77781.09384.20292.15105.22282.77806.60884.20002.50163.05252.55353.09511.74914.39324.72863.05272.50205.39695.10592.55243.09387.37756.98906.76534.87984.41934.7548
H162.77792.15164.20341.09395.22212.15066.61392.76717.72842.55343.09502.50203.05274.72864.39321.74905.39805.10683.05032.49966.73476.95803.76903.12362.58458.68527.69127.8888
H172.77792.15164.20341.09395.22212.15066.61392.76717.72843.09502.55343.05272.50204.39324.72861.74905.10685.39802.49963.05036.95806.73473.76902.58453.12368.68527.88887.6912
H182.77794.20342.15165.22211.09396.61392.15067.72842.76713.09502.55344.72864.39322.50203.05275.39805.10681.74906.73476.95803.05032.49968.68527.69127.88883.76903.12362.5845
H192.77794.20342.15165.22211.09396.61392.15067.72842.76712.55343.09504.39324.72863.05272.50205.10685.39801.74906.95806.73472.49963.05038.68527.88887.69123.76902.58453.1236
H204.20142.77625.22122.14936.61211.09277.73672.15379.09544.72624.39093.09382.55245.10595.39693.05032.49966.73476.95801.74777.85517.65822.49752.51493.06609.90239.38589.2205
H214.20142.77625.22122.14936.61211.09277.73672.15379.09544.39094.72622.55243.09385.39695.10592.49963.05036.95806.73471.74777.65827.85512.49753.06602.51499.90239.22059.3858
H224.20145.22122.77626.61212.14937.73671.09279.09542.15374.39094.72625.10595.39693.09382.55246.73476.95803.05032.49967.85517.65821.74779.90239.38589.22052.49752.51493.0660
H234.20145.22122.77626.61212.14937.73671.09279.09542.15374.72624.39095.39695.10592.55243.09386.95806.73472.49963.05037.65827.85511.74779.90239.22059.38582.49753.06602.5149
H246.02534.72377.27503.49508.56902.17689.82741.089511.11026.18856.18854.87984.87987.37757.37753.76903.76908.68528.68522.49752.49759.90239.90231.76101.761011.989411.238411.2384
H255.25374.23236.64442.80827.76852.17019.13351.090410.29405.42915.13794.75484.41936.76536.98903.12362.58457.69127.88882.51493.06609.38589.22051.76101.759711.238410.425310.2757
H265.25374.23236.64442.80827.76852.17019.13351.090410.29405.13795.42914.41934.75486.98906.76532.58453.12367.88887.69123.06602.51499.22059.38581.76101.759711.238410.275710.4253
H276.02537.27504.72378.56903.49509.82742.176811.11021.08956.18856.18857.37757.37754.87984.87988.68528.68523.76903.76909.90239.90232.49752.497511.989411.238411.23841.76101.7610
H285.25376.64444.23237.76852.80829.13352.170110.29401.09045.13795.42916.76536.98904.75484.41937.69127.88883.12362.58459.38589.22052.51493.066011.238410.425310.27571.76101.7597
H295.25376.64444.23237.76852.80829.13352.170110.29401.09045.42915.13796.98906.76534.41934.75487.88887.69122.58453.12369.22059.38583.06602.514911.238410.275710.42531.76101.7597

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.457 C1 C2 H12 109.239
C1 C2 H13 109.239 C1 C3 C5 113.457
C1 C3 H14 109.239 C1 C3 H15 109.239
C2 C1 C3 113.472 C2 C1 H10 109.234
C2 C1 H11 109.234 C2 C4 C6 113.506
C2 C4 H16 109.276 C2 C4 H17 109.276
C3 C1 H10 109.234 C3 C1 H11 109.234
C3 C5 C7 113.506 C3 C5 H18 109.276
C3 C5 H19 109.276 C4 C2 H12 109.236
C4 C2 H13 109.236 C4 C6 C8 112.998
C4 C6 H20 109.157 C4 C6 H21 109.157
C5 C3 H14 109.236 C5 C3 H15 109.236
C5 C7 C9 112.998 C5 C7 H22 109.157
C5 C7 H23 109.157 C6 C4 H16 109.187
C6 C4 H17 109.187 C6 C8 H24 111.578
C6 C8 H25 110.980 C6 C8 H26 110.980
C7 C5 H14 96.645 C7 C5 H15 96.645
C7 C9 H27 111.578 C7 C9 H28 110.980
C7 C9 H29 110.980 C8 C6 H20 109.546
C8 C6 H21 109.546 C9 C7 H22 109.546
C9 C7 H23 109.546 H10 C1 H11 106.172
H12 C2 H13 106.177 H14 C3 H15 106.177
H16 C4 H17 106.146 H18 C5 H19 106.146
H20 C6 H21 106.208 H22 C7 H23 106.208
H24 C8 H25 107.772 H24 C8 H26 107.772
H25 C8 H26 107.584 H27 C9 H28 107.772
H27 C9 H29 107.772 H28 C9 H29 107.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.188      
2 C -0.185      
3 C -0.185      
4 C -0.176      
5 C -0.176      
6 C -0.180      
7 C -0.180      
8 C -0.337      
9 C -0.337      
10 H 0.094      
11 H 0.094      
12 H 0.094      
13 H 0.094      
14 H 0.094      
15 H 0.094      
16 H 0.093      
17 H 0.093      
18 H 0.093      
19 H 0.093      
20 H 0.097      
21 H 0.097      
22 H 0.097      
23 H 0.097      
24 H 0.110      
25 H 0.101      
26 H 0.101      
27 H 0.110      
28 H 0.101      
29 H 0.101      


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 -61.191 0.000 0.000
y 0.000 -64.536 0.000
z 0.000 0.000 -63.526
Traceless
 xyz
x 2.840 0.000 0.000
y 0.000 -2.178 0.000
z 0.000 0.000 -0.663
Polar
3z2-r2-1.325
x2-y23.346
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 13.844 0.000 0.000
y 0.000 20.941 0.000
z 0.000 0.000 14.746


<r2> (average value of r2) Å2
<r2> 937.792
(<r2>)1/2 30.623