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All results from a given calculation for C9H20 (Nonane)

using model chemistry: B2PLYP/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 B2PLYP/STO-3G
 hartrees
Energy at 0K-350.143346
Energy at 298.15K-350.164492
HF Energy-349.983711
Nuclear repulsion energy438.733616
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/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 3526 3526 4.01      
2 A1 3385 3385 35.72      
3 A1 3382 3382 0.05      
4 A1 3377 3377 0.01      
5 A1 3373 3373 0.00      
6 A1 3352 3352 1.76      
7 A1 1728 1728 2.28      
8 A1 1724 1724 0.07      
9 A1 1711 1711 0.10      
10 A1 1697 1697 0.07      
11 A1 1694 1694 0.03      
12 A1 1606 1606 0.20      
13 A1 1582 1582 0.00      
14 A1 1522 1522 0.01      
15 A1 1420 1420 0.11      
16 A1 1259 1259 1.13      
17 A1 1173 1173 0.09      
18 A1 1140 1140 0.00      
19 A1 1129 1129 0.63      
20 A1 990 990 1.28      
21 A1 516 516 0.07      
22 A1 304 304 0.09      
23 A1 251 251 0.01      
24 A1 65 65 0.02      
25 A2 3527 3527 0.00      
26 A2 3498 3498 0.00      
27 A2 3488 3488 0.00      
28 A2 3479 3479 0.00      
29 A2 1716 1716 0.00      
30 A2 1465 1465 0.00      
31 A2 1456 1456 0.00      
32 A2 1437 1437 0.00      
33 A2 1364 1364 0.00      
34 A2 1155 1155 0.00      
35 A2 1001 1001 0.00      
36 A2 853 853 0.00      
37 A2 789 789 0.00      
38 A2 236 236 0.00      
39 A2 159 159 0.00      
40 A2 96 96 0.00      
41 A2 62 62 0.00      
42 B1 3527 3527 9.48      
43 B1 3502 3502 26.57      
44 B1 3494 3494 1.12      
45 B1 3483 3483 0.09      
46 B1 3476 3476 0.00      
47 B1 1716 1716 5.10      
48 B1 1463 1463 0.04      
49 B1 1456 1456 0.05      
50 B1 1404 1404 0.07      
51 B1 1335 1335 0.20      
52 B1 1083 1083 0.61      
53 B1 920 920 1.12      
54 B1 810 810 1.98      
55 B1 782 782 11.43      
56 B1 236 236 0.00      
57 B1 151 151 0.00      
58 B1 117 117 0.00      
59 B1 41 41 0.00      
60 B2 3526 3526 1.79      
61 B2 3384 3384 0.00      
62 B2 3380 3380 0.00      
63 B2 3374 3374 0.00      
64 B2 3352 3352 5.05      
65 B2 1727 1727 0.12      
66 B2 1718 1718 0.06      
67 B2 1703 1703 0.16      
68 B2 1695 1695 0.42      
69 B2 1606 1606 0.25      
70 B2 1592 1592 0.29      
71 B2 1559 1559 2.14      
72 B2 1473 1473 5.05      
73 B2 1368 1368 21.05      
74 B2 1221 1221 0.97      
75 B2 1168 1168 0.00      
76 B2 1165 1165 0.01      
77 B2 1101 1101 0.02      
78 B2 995 995 2.25      
79 B2 474 474 0.08      
80 B2 413 413 0.08      
81 B2 168 168 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 67422.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 67422.2 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/STO-3G
ABC
0.30228 0.01124 0.01104

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/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 1.295 -0.493
C3 0.000 -1.295 -0.493
C4 0.000 2.590 0.376
C5 0.000 -2.590 0.376
C6 0.000 3.886 -0.492
C7 0.000 -3.886 -0.492
C8 0.000 5.177 0.374
C9 0.000 -5.177 0.374
H10 0.888 0.000 1.031
H11 -0.888 0.000 1.031
H12 0.888 1.295 -1.147
H13 -0.888 1.295 -1.147
H14 -0.888 -1.295 -1.147
H15 0.888 -1.295 -1.147
H16 0.888 2.591 1.031
H17 -0.888 2.591 1.031
H18 -0.888 -2.591 1.031
H19 0.888 -2.591 1.031
H20 -0.888 3.885 -1.147
H21 0.888 3.885 -1.147
H22 0.888 -3.885 -1.147
H23 -0.888 -3.885 -1.147
H24 0.000 6.073 -0.264
H25 -0.891 5.212 1.019
H26 0.891 5.212 1.019
H27 0.000 -6.073 -0.264
H28 0.891 -5.212 1.019
H29 -0.891 -5.212 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
C11.55961.55962.59032.59033.98163.98165.17695.17691.10321.10322.18792.18792.18792.18792.81592.81592.81592.81594.26584.26584.26584.26586.10665.32665.32666.10665.32665.3266
C21.55962.59061.55943.98162.59055.18113.97736.53012.18782.18781.10321.10322.81582.81582.18802.18804.26744.26742.81432.81435.29605.29604.78324.29174.29177.37196.73976.7397
C31.55962.59063.98161.55945.18112.59056.53013.97732.18782.18782.81582.81581.10321.10324.26744.26742.18802.18805.29605.29602.81432.81437.37196.73976.73974.78324.29174.2917
C42.59031.55943.98165.18071.55956.53412.58667.76732.81542.81542.18772.18774.26714.26711.10321.10325.29735.29732.18692.18696.71066.71063.54102.84262.84268.68707.87947.8794
C52.59033.98161.55945.18076.53411.55957.76732.58662.81542.81544.26714.26712.18772.18775.29735.29731.10321.10326.71066.71062.18692.18698.68707.87947.87943.54102.84262.8426
C63.98162.59055.18111.55956.53417.77161.55509.10414.26694.26692.81562.81565.29745.29742.18742.18746.71226.71221.10311.10317.84837.84832.19922.19892.19899.96149.26549.2654
C73.98165.18112.59056.53411.55957.77169.10411.55504.26694.26695.29745.29742.81562.81566.71226.71222.18742.18747.84837.84831.10311.10319.96149.26549.26542.19922.19892.1989
C85.17693.97736.53012.58667.76731.55509.104110.35395.29345.29344.26274.26276.70786.70782.81202.81207.84587.84582.18462.18469.23119.23111.10001.09991.099911.268110.447110.4471
C95.17696.53013.97737.76732.58669.10411.555010.35395.29345.29346.70786.70784.26274.26277.84587.84582.81202.81209.23119.23112.18462.184611.268110.447110.44711.10001.09991.0999
H101.10322.18782.18782.81542.81544.26694.26695.29345.29341.77592.53403.09443.09442.53402.59083.14103.14102.59084.79424.45324.45324.79426.27265.50735.21226.27265.21225.5073
H111.10322.18782.18782.81542.81544.26694.26695.29345.29341.77593.09442.53402.53403.09443.14102.59082.59083.14104.45324.79424.79424.45326.27265.21225.50736.27265.50735.2122
H122.18791.10322.81582.18774.26712.81565.29744.26276.70782.53403.09441.77593.14102.59082.53413.09454.79584.45493.13962.58925.18005.47594.93924.81624.47577.47426.85857.0854
H132.18791.10322.81582.18774.26712.81565.29744.26276.70783.09442.53401.77592.59083.14103.09452.53414.45494.79582.58923.13965.47595.18004.93924.47574.81627.47427.08546.8585
H142.18792.81581.10324.26712.18775.29742.81566.70784.26273.09442.53403.14102.59081.77594.79584.45492.53413.09455.18005.47593.13962.58927.47426.85857.08544.93924.81624.4757
H152.18792.81581.10324.26712.18775.29742.81566.70784.26272.53403.09442.59083.14101.77594.45494.79583.09452.53415.47595.18002.58923.13967.47427.08546.85854.93924.47574.8162
H162.81592.18804.26741.10325.29732.18746.71222.81207.84582.59083.14102.53413.09454.79584.45491.77595.47745.18153.09342.53296.83177.05873.81973.16802.62148.80497.80298.0031
H172.81592.18804.26741.10325.29732.18746.71222.81207.84583.14102.59083.09452.53414.45494.79581.77595.18155.47742.53293.09347.05876.83173.81972.62143.16808.80498.00317.8029
H182.81594.26742.18805.29731.10326.71222.18747.84582.81203.14102.59084.79584.45492.53413.09455.47745.18151.77596.83177.05873.09342.53298.80497.80298.00313.81973.16802.6214
H192.81594.26742.18805.29731.10326.71222.18747.84582.81202.59083.14104.45494.79583.09452.53415.18155.47741.77597.05876.83172.53293.09348.80498.00317.80293.81972.62143.1680
H204.26582.81435.29602.18696.71061.10317.84832.18469.23114.79424.45323.13962.58925.18005.47593.09342.53296.83177.05871.77577.96957.76922.52142.53993.100810.03619.51869.3509
H214.26582.81435.29602.18696.71061.10317.84832.18469.23114.45324.79422.58923.13965.47595.18002.53293.09347.05876.83171.77577.76927.96952.52143.10082.539910.03619.35099.5186
H224.26585.29602.81436.71062.18697.84831.10319.23112.18464.45324.79425.18005.47593.13962.58926.83177.05873.09342.53297.96957.76921.775710.03619.51869.35092.52142.53993.1008
H234.26585.29602.81436.71062.18697.84831.10319.23112.18464.79424.45325.47595.18002.58923.13967.05876.83172.53293.09347.76927.96951.775710.03619.35099.51862.52143.10082.5399
H246.10664.78327.37193.54108.68702.19929.96141.100011.26816.27266.27264.93924.93927.47427.47423.81973.81978.80498.80492.52142.521410.036110.03611.78291.782912.146111.392711.3927
H255.32664.29176.73972.84267.87942.19899.26541.099910.44715.50735.21224.81624.47576.85857.08543.16802.62147.80298.00312.53993.10089.51869.35091.78291.781811.392710.575510.4243
H265.32664.29176.73972.84267.87942.19899.26541.099910.44715.21225.50734.47574.81627.08546.85852.62143.16808.00317.80293.10082.53999.35099.51861.78291.781811.392710.424310.5755
H276.10667.37194.78328.68703.54109.96142.199211.26811.10006.27266.27267.47427.47424.93924.93928.80498.80493.81973.819710.036110.03612.52142.521412.146111.392711.39271.78291.7829
H285.32666.73974.29177.87942.84269.26542.198910.44711.09995.21225.50736.85857.08544.81624.47577.80298.00313.16802.62149.51869.35092.53993.100811.392710.575510.42431.78291.7818
H295.32666.73974.29177.87942.84269.26542.198910.44711.09995.50735.21227.08546.85854.47574.81628.00317.80292.62143.16809.35099.51863.10082.539911.392710.424310.57551.78291.7818

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.301 C1 C2 H12 109.303
C1 C2 H13 109.303 C1 C3 C5 112.301
C1 C3 H14 109.303 C1 C3 H15 109.303
C2 C1 C3 112.311 C2 C1 H10 109.299
C2 C1 H11 109.299 C2 C4 C6 112.313
C2 C4 H16 109.325 C2 C4 H17 109.325
C3 C1 H10 109.299 C3 C1 H11 109.299
C3 C5 C7 112.313 C3 C5 H18 109.325
C3 C5 H19 109.325 C4 C2 H12 109.300
C4 C2 H13 109.300 C4 C6 C8 112.301
C4 C6 H20 109.239 C4 C6 H21 109.239
C5 C3 H14 109.300 C5 C3 H15 109.300
C5 C7 C9 112.301 C5 C7 H22 109.239
C5 C7 H23 109.239 C6 C4 H16 109.273
C6 C4 H17 109.273 C6 C8 H24 110.681
C6 C8 H25 110.666 C6 C8 H26 110.666
C7 C5 H14 95.969 C7 C5 H15 95.969
C7 C9 H27 110.681 C7 C9 H28 110.666
C7 C9 H29 110.666 C8 C6 H20 109.367
C8 C6 H21 109.367 C9 C7 H22 109.367
C9 C7 H23 109.367 H10 C1 H11 107.202
H12 C2 H13 107.201 H14 C3 H15 107.201
H16 C4 H17 107.199 H18 C5 H19 107.199
H20 C6 H21 107.194 H22 C7 H23 107.194
H24 C8 H25 108.276 H24 C8 H26 108.276
H25 C8 H26 108.181 H27 C9 H28 108.276
H27 C9 H29 108.276 H28 C9 H29 108.181
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.116      
2 C -0.116      
3 C -0.116      
4 C -0.116      
5 C -0.116      
6 C -0.114      
7 C -0.114      
8 C -0.199      
9 C -0.199      
10 H 0.058      
11 H 0.058      
12 H 0.058      
13 H 0.058      
14 H 0.058      
15 H 0.058      
16 H 0.058      
17 H 0.058      
18 H 0.058      
19 H 0.058      
20 H 0.060      
21 H 0.060      
22 H 0.060      
23 H 0.060      
24 H 0.065      
25 H 0.064      
26 H 0.064      
27 H 0.065      
28 H 0.064      
29 H 0.064      


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 -56.865 0.000 0.000
y 0.000 -58.773 0.000
z 0.000 0.000 -57.772
Traceless
 xyz
x 1.407 0.000 0.000
y 0.000 -1.454 0.000
z 0.000 0.000 0.047
Polar
3z2-r20.094
x2-y21.908
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.663 0.000 0.000
y 0.000 9.212 0.000
z 0.000 0.000 6.698


<r2> (average value of r2) Å2
<r2> 961.352
(<r2>)1/2 31.006