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All results from a given calculation for C9H20 (Nonane)

using model chemistry: B3LYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-350.823061
Energy at 298.15K-350.844084
HF Energy-350.823061
Nuclear repulsion energy438.316799
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 B3LYP/STO-3G
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 3478 3104 3.98      
2 A1 3344 2984 34.83      
3 A1 3340 2980 0.89      
4 A1 3333 2974 0.13      
5 A1 3328 2970 0.02      
6 A1 3310 2954 1.54      
7 A1 1703 1519 4.90      
8 A1 1698 1515 0.09      
9 A1 1684 1503 0.06      
10 A1 1671 1491 0.05      
11 A1 1668 1489 0.02      
12 A1 1580 1410 0.51      
13 A1 1551 1384 0.00      
14 A1 1498 1337 0.02      
15 A1 1401 1250 0.15      
16 A1 1237 1104 1.44      
17 A1 1150 1026 0.12      
18 A1 1118 998 0.00      
19 A1 1109 989 0.79      
20 A1 973 868 1.59      
21 A1 510 455 0.09      
22 A1 300 268 0.12      
23 A1 247 220 0.01      
24 A1 65 58 0.03      
25 A2 3480 3106 0.00      
26 A2 3453 3081 0.00      
27 A2 3441 3071 0.00      
28 A2 3431 3061 0.00      
29 A2 1690 1508 0.00      
30 A2 1444 1288 0.00      
31 A2 1434 1280 0.00      
32 A2 1415 1263 0.00      
33 A2 1342 1197 0.00      
34 A2 1139 1017 0.00      
35 A2 988 881 0.00      
36 A2 843 753 0.00      
37 A2 781 697 0.00      
38 A2 231 206 0.00      
39 A2 158 141 0.00      
40 A2 96 86 0.00      
41 A2 65 58 0.00      
42 B1 3480 3106 10.05      
43 B1 3457 3085 24.22      
44 B1 3447 3076 1.28      
45 B1 3435 3066 0.13      
46 B1 3428 3059 0.01      
47 B1 1690 1508 6.79      
48 B1 1442 1287 0.04      
49 B1 1435 1280 0.04      
50 B1 1382 1233 0.11      
51 B1 1313 1172 0.26      
52 B1 1069 954 0.78      
53 B1 909 811 1.45      
54 B1 801 715 2.58      
55 B1 775 692 14.73      
56 B1 231 206 0.00      
57 B1 150 134 0.00      
58 B1 117 105 0.00      
59 B1 42 38 0.00      
60 B2 3478 3104 1.69      
61 B2 3342 2983 0.00      
62 B2 3336 2977 0.00      
63 B2 3330 2971 0.00      
64 B2 3310 2954 5.27      
65 B2 1702 1518 0.25      
66 B2 1692 1510 0.16      
67 B2 1677 1496 0.24      
68 B2 1669 1489 0.45      
69 B2 1580 1410 0.05      
70 B2 1557 1390 0.20      
71 B2 1532 1367 1.68      
72 B2 1452 1296 4.12      
73 B2 1349 1204 15.74      
74 B2 1201 1072 2.40      
75 B2 1144 1021 0.00      
76 B2 1142 1020 0.01      
77 B2 1079 963 0.03      
78 B2 978 873 2.74      
79 B2 468 418 0.09      
80 B2 408 364 0.08      
81 B2 166 148 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 66457.0 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 59306.2 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 B3LYP/STO-3G
ABC
0.30204 0.01121 0.01102

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.376
C2 0.000 1.297 -0.493
C3 0.000 -1.297 -0.493
C4 0.000 2.593 0.376
C5 0.000 -2.593 0.376
C6 0.000 3.890 -0.492
C7 0.000 -3.890 -0.492
C8 0.000 5.183 0.374
C9 0.000 -5.183 0.374
H10 0.889 0.000 1.031
H11 -0.889 0.000 1.031
H12 0.889 1.297 -1.148
H13 -0.889 1.297 -1.148
H14 -0.889 -1.297 -1.148
H15 0.889 -1.297 -1.148
H16 0.889 2.594 1.032
H17 -0.889 2.594 1.032
H18 -0.889 -2.594 1.032
H19 0.889 -2.594 1.032
H20 -0.889 3.889 -1.147
H21 0.889 3.889 -1.147
H22 0.889 -3.889 -1.147
H23 -0.889 -3.889 -1.147
H24 0.000 6.079 -0.266
H25 -0.892 5.219 1.019
H26 0.892 5.219 1.019
H27 0.000 -6.079 -0.266
H28 0.892 -5.219 1.019
H29 -0.892 -5.219 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
C11.56091.56092.59322.59323.98593.98595.18295.18291.10401.10402.18952.18952.18952.18952.81882.81882.81882.81884.27014.27014.27014.27016.11255.33345.33346.11255.33345.3334
C21.56092.59351.56083.98582.59355.18713.98176.53742.18942.18941.10401.10402.81892.81892.18972.18974.27174.27172.81732.81735.30185.30184.78734.29694.29697.37906.74796.7479
C31.56092.59353.98581.56085.18712.59356.53743.98172.18942.18942.81892.81891.10401.10404.27174.27172.18972.18975.30185.30182.81732.81737.37906.74796.74794.78734.29694.2969
C42.59321.56083.98585.18641.56096.54132.58977.77612.81832.81832.18942.18944.27154.27151.10401.10405.30295.30292.18852.18856.71786.71783.54422.84642.84648.69567.88907.8890
C52.59323.98581.56085.18646.54131.56097.77612.58972.81832.81834.27154.27152.18942.18945.30295.30291.10401.10406.71786.71782.18852.18858.69567.88907.88903.54422.84642.8464
C63.98592.59355.18711.56096.54137.78061.55609.11454.27134.27132.81882.81885.30355.30352.18912.18916.71946.71941.10401.10407.85727.85722.20012.20052.20059.97169.27669.2766
C73.98595.18712.59356.54131.56097.78069.11451.55604.27134.27135.30355.30352.81882.81886.71946.71942.18912.18917.85727.85721.10401.10409.97169.27669.27662.20012.20052.2005
C85.18293.98176.53742.58977.77611.55609.114510.36585.29945.29944.26714.26716.71536.71532.81542.81547.85467.85462.18602.18609.24149.24141.10091.10081.100811.279810.459910.4599
C95.18296.53743.98177.77612.58979.11451.556010.36585.29945.29946.71536.71534.26714.26717.85467.85462.81542.81549.24149.24142.18602.186011.279810.459910.45991.10091.10081.1008
H101.10402.18942.18942.81832.81834.27134.27135.29945.29941.77732.53583.09663.09662.53582.59353.14413.14412.59354.79874.45754.45754.79876.27875.51425.21896.27875.21895.5142
H111.10402.18942.18942.81832.81834.27134.27135.29945.29941.77733.09662.53582.53583.09663.14412.59352.59353.14414.45754.79874.79874.45756.27875.21895.51426.27875.51425.2189
H122.18951.10402.81892.18944.27152.81885.30354.26716.71532.53583.09661.77733.14432.59382.53603.09674.80044.45933.14282.59205.18585.48194.94314.82144.48077.48116.86667.0936
H132.18951.10402.81892.18944.27152.81885.30354.26716.71533.09662.53581.77732.59383.14433.09672.53604.45934.80042.59203.14285.48195.18584.94314.48074.82147.48117.09366.8666
H142.18952.81891.10404.27152.18945.30352.81886.71534.26713.09662.53583.14432.59381.77734.80044.45932.53603.09675.18585.48193.14282.59207.48116.86667.09364.94314.82144.4807
H152.18952.81891.10404.27152.18945.30352.81886.71534.26712.53583.09662.59383.14431.77734.45934.80043.09672.53605.48195.18582.59203.14287.48117.09366.86664.94314.48074.8214
H162.81882.18974.27171.10405.30292.18916.71942.81547.85462.59353.14412.53603.09674.80044.45931.77735.48315.18713.09572.53476.83887.06593.82353.17212.62548.81367.81258.0127
H172.81882.18974.27171.10405.30292.18916.71942.81547.85463.14412.59353.09672.53604.45934.80041.77735.18715.48312.53473.09577.06596.83883.82352.62543.17218.81368.01277.8125
H182.81884.27172.18975.30291.10406.71942.18917.85462.81543.14412.59354.80044.45932.53603.09675.48315.18711.77736.83887.06593.09572.53478.81367.81258.01273.82353.17212.6254
H192.81884.27172.18975.30291.10406.71942.18917.85462.81542.59353.14414.45934.80043.09672.53605.18715.48311.77737.06596.83882.53473.09578.81368.01277.81253.82352.62543.1721
H204.27012.81735.30182.18856.71781.10407.85722.18609.24144.79874.45753.14282.59205.18585.48193.09572.53476.83887.06591.77717.97837.77792.52222.54173.103110.04599.52969.3619
H214.27012.81735.30182.18856.71781.10407.85722.18609.24144.45754.79872.59203.14285.48195.18582.53473.09577.06596.83881.77717.77797.97832.52223.10312.541710.04599.36199.5296
H224.27015.30182.81736.71782.18857.85721.10409.24142.18604.45754.79875.18585.48193.14282.59206.83887.06593.09572.53477.97837.77791.777110.04599.52969.36192.52222.54173.1031
H234.27015.30182.81736.71782.18857.85721.10409.24142.18604.79874.45755.48195.18582.59203.14287.06596.83882.53473.09577.77797.97831.777110.04599.36199.52962.52223.10312.5417
H246.11254.78737.37903.54428.69562.20019.97161.100911.27986.27876.27874.94314.94317.48117.48113.82353.82358.81368.81362.52222.522210.045910.04591.78441.784412.157411.405311.4053
H255.33344.29696.74792.84647.88902.20059.27661.100810.45995.51425.21894.82144.48076.86667.09363.17212.62547.81258.01272.54173.10319.52969.36191.78441.783311.405310.589110.4378
H265.33344.29696.74792.84647.88902.20059.27661.100810.45995.21895.51424.48074.82147.09366.86662.62543.17218.01277.81253.10312.54179.36199.52961.78441.783311.405310.437810.5891
H276.11257.37904.78738.69563.54429.97162.200111.27981.10096.27876.27877.48117.48114.94314.94318.81368.81363.82353.823510.045910.04592.52222.522212.157411.405311.40531.78441.7844
H285.33346.74794.29697.88902.84649.27662.200510.45991.10085.21895.51426.86667.09364.82144.48077.81258.01273.17212.62549.52969.36192.54173.103111.405310.589110.43781.78441.7833
H295.33346.74794.29697.88902.84649.27662.200510.45991.10085.51425.21897.09366.86664.48074.82148.01277.81252.62543.17219.36199.52963.10312.541711.405310.437810.58911.78441.7833

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.342 C1 C2 H12 109.292
C1 C2 H13 109.292 C1 C3 C5 112.342
C1 C3 H14 109.292 C1 C3 H15 109.292
C2 C1 C3 112.359 C2 C1 H10 109.286
C2 C1 H11 109.286 C2 C4 C6 112.366
C2 C4 H16 109.312 C2 C4 H17 109.312
C3 C1 H10 109.286 C3 C1 H11 109.286
C3 C5 C7 112.366 C3 C5 H18 109.312
C3 C5 H19 109.312 C4 C2 H12 109.289
C4 C2 H13 109.289 C4 C6 C8 112.378
C4 C6 H20 109.216 C4 C6 H21 109.216
C5 C3 H14 109.289 C5 C3 H15 109.289
C5 C7 C9 112.378 C5 C7 H22 109.216
C5 C7 H23 109.216 C6 C4 H16 109.258
C6 C4 H17 109.258 C6 C8 H24 110.633
C6 C8 H25 110.677 C6 C8 H26 110.677
C7 C5 H14 96.014 C7 C5 H15 96.014
C7 C9 H27 110.633 C7 C9 H28 110.677
C7 C9 H29 110.677 C8 C6 H20 109.355
C8 C6 H21 109.355 C9 C7 H22 109.355
C9 C7 H23 109.355 H10 C1 H11 107.203
H12 C2 H13 107.202 H14 C3 H15 107.202
H16 C4 H17 107.199 H18 C5 H19 107.199
H20 C6 H21 107.183 H22 C7 H23 107.183
H24 C8 H25 108.286 H24 C8 H26 108.286
H25 C8 H26 108.192 H27 C9 H28 108.286
H27 C9 H29 108.286 H28 C9 H29 108.192
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.130      
2 C -0.130      
3 C -0.130      
4 C -0.129      
5 C -0.129      
6 C -0.128      
7 C -0.128      
8 C -0.218      
9 C -0.218      
10 H 0.065      
11 H 0.065      
12 H 0.065      
13 H 0.065      
14 H 0.065      
15 H 0.065      
16 H 0.065      
17 H 0.065      
18 H 0.065      
19 H 0.065      
20 H 0.066      
21 H 0.066      
22 H 0.066      
23 H 0.066      
24 H 0.071      
25 H 0.070      
26 H 0.070      
27 H 0.071      
28 H 0.070      
29 H 0.070      


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 -0.020 0.020
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -56.450 0.000 0.000
y 0.000 -58.261 0.000
z 0.000 0.000 -57.323
Traceless
 xyz
x 1.342 0.000 0.000
y 0.000 -1.375 0.000
z 0.000 0.000 0.032
Polar
3z2-r20.064
x2-y21.811
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.727 0.000 0.000
y 0.000 9.513 0.000
z 0.000 0.000 6.790


<r2> (average value of r2) Å2
<r2> 963.125
(<r2>)1/2 31.034