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All results from a given calculation for C9H20 (Nonane)

using model chemistry: B3PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/3-21G*
 hartrees
Energy at 0K-352.990471
Energy at 298.15K-353.012194
HF Energy-352.990471
Nuclear repulsion energy443.053216
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 B3PW91/3-21G*
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 3123 2996 40.56      
2 A1 3052 2928 173.87      
3 A1 3049 2925 0.20      
4 A1 3045 2921 1.62      
5 A1 3034 2911 0.63      
6 A1 3033 2910 0.06      
7 A1 1566 1502 19.64      
8 A1 1559 1496 3.38      
9 A1 1547 1484 0.38      
10 A1 1540 1478 0.00      
11 A1 1535 1473 0.02      
12 A1 1456 1397 6.37      
13 A1 1404 1347 0.80      
14 A1 1393 1337 0.46      
15 A1 1328 1274 0.02      
16 A1 1167 1119 1.77      
17 A1 1072 1028 0.42      
18 A1 1033 991 0.67      
19 A1 1025 983 0.33      
20 A1 902 866 1.54      
21 A1 505 484 0.09      
22 A1 294 282 0.09      
23 A1 242 232 0.01      
24 A1 62 60 0.01      
25 A2 3125 2998 0.00      
26 A2 3099 2973 0.00      
27 A2 3077 2952 0.00      
28 A2 3060 2936 0.00      
29 A2 1561 1498 0.00      
30 A2 1382 1326 0.00      
31 A2 1363 1307 0.00      
32 A2 1346 1291 0.00      
33 A2 1260 1209 0.00      
34 A2 1092 1047 0.00      
35 A2 942 904 0.00      
36 A2 802 769 0.00      
37 A2 749 719 0.00      
38 A2 248 238 0.00      
39 A2 169 162 0.00      
40 A2 104 100 0.00      
41 A2 74 71 0.00      
42 B1 3125 2998 145.74      
43 B1 3109 2982 70.33      
44 B1 3088 2962 1.43      
45 B1 3067 2943 0.01      
46 B1 3057 2933 0.00      
47 B1 1561 1498 19.70      
48 B1 1378 1322 0.09      
49 B1 1370 1314 0.71      
50 B1 1306 1253 0.04      
51 B1 1226 1177 0.37      
52 B1 1021 980 1.30      
53 B1 865 829 2.06      
54 B1 764 733 3.12      
55 B1 747 716 13.33      
56 B1 248 238 0.00      
57 B1 162 156 0.00      
58 B1 126 120 0.00      
59 B1 47 45 0.00      
60 B2 3123 2996 28.29      
61 B2 3050 2927 14.46      
62 B2 3048 2925 25.05      
63 B2 3038 2915 0.27      
64 B2 3032 2909 0.02      
65 B2 1565 1502 3.02      
66 B2 1553 1490 1.18      
67 B2 1541 1479 0.21      
68 B2 1535 1473 0.01      
69 B2 1456 1396 7.14      
70 B2 1407 1349 0.93      
71 B2 1395 1338 0.55      
72 B2 1366 1310 0.19      
73 B2 1283 1231 3.17      
74 B2 1129 1083 21.29      
75 B2 1069 1025 0.05      
76 B2 1059 1016 0.02      
77 B2 988 948 0.05      
78 B2 912 875 3.97      
79 B2 461 442 0.14      
80 B2 403 386 0.03      
81 B2 161 155 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 61128.4 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 58646.6 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 B3PW91/3-21G*
ABC
0.30610 0.01150 0.01129

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.363
C2 0.000 1.281 -0.490
C3 0.000 -1.281 -0.490
C4 0.000 2.562 0.364
C5 0.000 -2.562 0.364
C6 0.000 3.845 -0.487
C7 0.000 -3.845 -0.487
C8 0.000 5.116 0.381
C9 0.000 -5.116 0.381
H10 0.885 0.000 1.017
H11 -0.885 0.000 1.017
H12 0.885 1.282 -1.144
H13 -0.885 1.282 -1.144
H14 -0.885 -1.282 -1.144
H15 0.885 -1.282 -1.144
H16 0.885 2.562 1.018
H17 -0.885 2.562 1.018
H18 -0.885 -2.562 1.018
H19 0.885 -2.562 1.018
H20 -0.884 3.843 -1.140
H21 0.884 3.843 -1.140
H22 0.884 -3.843 -1.140
H23 -0.884 -3.843 -1.140
H24 0.000 6.021 -0.238
H25 -0.888 5.141 1.025
H26 0.888 5.141 1.025
H27 0.000 -6.021 -0.238
H28 0.888 -5.141 1.025
H29 -0.888 -5.141 1.025

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
C11.53981.53982.56202.56203.93793.93795.11585.11581.10011.10012.16722.16722.16722.16722.78852.78852.78852.78854.22054.22054.22054.22056.05055.25895.25896.05055.25895.2589
C21.53982.56291.53963.93732.56365.12653.93226.45632.16712.16711.10011.10012.78922.78922.16762.16764.22264.22262.78702.78705.24095.24094.74594.24054.24057.30646.65836.6583
C31.53982.56293.93731.53965.12652.56366.45633.93222.16712.16712.78922.78921.10011.10014.22264.22262.16762.16765.24095.24092.78702.78707.30646.65836.65834.74594.24054.2405
C42.56201.53963.93735.12391.53986.46332.55397.67782.78792.78792.16732.16734.22274.22271.10021.10025.24085.24082.16492.16496.63876.63873.51072.80652.80658.60377.78207.7820
C52.56203.93731.53965.12396.46331.53987.67782.55392.78792.78794.22274.22272.16732.16735.24085.24081.10021.10026.63876.63872.16492.16498.60377.78207.78203.51072.80652.8065
C63.93792.56365.12651.53986.46337.69011.53909.00284.22234.22232.79042.79045.24385.24382.16662.16666.64076.64071.09931.09937.76667.76662.18972.18062.18069.86889.15559.1555
C73.93795.12652.56366.46331.53987.69019.00281.53904.22234.22235.24385.24382.79042.79046.64076.64072.16662.16667.76667.76661.09931.09939.86889.15559.15552.18972.18062.1806
C85.11583.93226.45632.55397.67781.53909.002810.23165.23055.23054.22024.22026.63596.63592.77672.77677.75487.75482.17152.17159.13039.13031.09661.09731.097311.153610.315210.3152
C95.11586.45633.93227.67782.55399.00281.539010.23165.23055.23056.63596.63594.22024.22027.75487.75482.77672.77679.13039.13032.17152.171511.153610.315210.31521.09661.09731.0973
H101.10012.16712.16712.78792.78794.22234.22235.23055.23051.77032.51173.07293.07292.51172.56203.11413.11412.56204.74894.40694.40694.74896.21335.43825.14096.21335.14095.4382
H111.10012.16712.16712.78792.78794.22234.22235.23055.23051.77033.07292.51172.51173.07293.11412.56202.56203.11414.40694.74894.74894.40696.21335.14095.43826.21335.43825.1409
H122.16721.10012.78922.16734.22272.79045.24384.22026.63592.51173.07291.77053.11522.56322.51243.07344.75184.40983.11352.56175.12495.42184.90524.76904.42717.41126.77897.0070
H132.16721.10012.78922.16734.22272.79045.24384.22026.63593.07292.51171.77052.56323.11523.07342.51244.40984.75182.56173.11355.42185.12494.90524.42714.76907.41127.00706.7789
H142.16722.78921.10014.22272.16735.24382.79046.63594.22023.07292.51173.11522.56321.77054.75184.40982.51243.07345.12495.42183.11352.56177.41126.77897.00704.90524.76904.4271
H152.16722.78921.10014.22272.16735.24382.79046.63594.22022.51173.07292.56323.11521.77054.40984.75183.07342.51245.42185.12492.56173.11357.41127.00706.77894.90524.42714.7690
H162.78852.16764.22261.10025.24082.16666.64072.77677.75482.56203.11412.51243.07344.75184.40981.77015.42125.12413.07062.50966.75916.98683.78453.12962.57898.71917.70307.9044
H172.78852.16764.22261.10025.24082.16666.64072.77677.75483.11412.56203.07342.51244.40984.75181.77015.12415.42122.50963.07066.98686.75913.78452.57893.12968.71917.90447.7030
H182.78854.22262.16765.24081.10026.64072.16667.75482.77673.11412.56204.75184.40982.51243.07345.42125.12411.77016.75916.98683.07062.50968.71917.70307.90443.78453.12962.5789
H192.78854.22262.16765.24081.10026.64072.16667.75482.77672.56203.11414.40984.75183.07342.51245.12415.42121.77016.98686.75912.50963.07068.71917.90447.70303.78452.57893.1296
H204.22052.78705.24092.16496.63871.09937.76662.17159.13034.74894.40693.11352.56175.12495.42183.07062.50966.75916.98681.76867.88757.68672.51712.52433.08449.94449.40999.2415
H214.22052.78705.24092.16496.63871.09937.76662.17159.13034.40694.74892.56173.11355.42185.12492.50963.07066.98686.75911.76867.68677.88752.51713.08442.52439.94449.24159.4099
H224.22055.24092.78706.63872.16497.76661.09939.13032.17154.40694.74895.12495.42183.11352.56176.75916.98683.07062.50967.88757.68671.76869.94449.40999.24152.51712.52433.0844
H234.22055.24092.78706.63872.16497.76661.09939.13032.17154.74894.40695.42185.12492.56173.11356.98686.75912.50963.07067.68677.88751.76869.94449.24159.40992.51713.08442.5243
H246.05054.74597.30643.51078.60372.18979.86881.096611.15366.21336.21334.90524.90527.41127.41123.78453.78458.71918.71912.51712.51719.94449.94441.77731.777312.041111.267811.2678
H255.25894.24056.65832.80657.78202.18069.15551.097310.31525.43825.14094.76904.42716.77897.00703.12962.57897.70307.90442.52433.08449.40999.24151.77731.776111.267810.434110.2819
H265.25894.24056.65832.80657.78202.18069.15551.097310.31525.14095.43824.42714.76907.00706.77892.57893.12967.90447.70303.08442.52439.24159.40991.77731.776111.267810.281910.4341
H276.05057.30644.74598.60373.51079.86882.189711.15361.09666.21336.21337.41127.41124.90524.90528.71918.71913.78453.78459.94449.94442.51712.517112.041111.267811.26781.77731.7773
H285.25896.65834.24057.78202.80659.15552.180610.31521.09735.14095.43826.77897.00704.76904.42717.70307.90443.12962.57899.40999.24152.52433.084411.267810.434110.28191.77731.7761
H295.25896.65834.24057.78202.80659.15552.180610.31521.09735.43825.14097.00706.77894.42714.76907.90447.70302.57893.12969.24159.40993.08442.524311.267810.281910.43411.77731.7761

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.603 C1 C2 H12 109.228
C1 C2 H13 109.228 C1 C3 C5 112.603
C1 C3 H14 109.228 C1 C3 H15 109.228
C2 C1 C3 112.657 C2 C1 H10 109.221
C2 C1 H11 109.221 C2 C4 C6 112.712
C2 C4 H16 109.261 C2 C4 H17 109.261
C3 C1 H10 109.221 C3 C1 H11 109.221
C3 C5 C7 112.712 C3 C5 H18 109.261
C3 C5 H19 109.261 C4 C2 H12 109.239
C4 C2 H13 109.239 C4 C6 C8 112.092
C4 C6 H20 109.092 C4 C6 H21 109.092
C5 C3 H14 109.239 C5 C3 H15 109.239
C5 C7 C9 112.092 C5 C7 H22 109.092
C5 C7 H23 109.092 C6 C4 H16 109.170
C6 C4 H17 109.170 C6 C8 H24 111.257
C6 C8 H25 110.490 C6 C8 H26 110.490
C7 C5 H14 96.176 C7 C5 H15 96.176
C7 C9 H27 111.257 C7 C9 H28 110.490
C7 C9 H29 110.490 C8 C6 H20 109.659
C8 C6 H21 109.659 C9 C7 H22 109.659
C9 C7 H23 109.659 H10 C1 H11 107.148
H12 C2 H13 107.153 H14 C3 H15 107.153
H16 C4 H17 107.111 H18 C5 H19 107.111
H20 C6 H21 107.116 H22 C7 H23 107.116
H24 C8 H25 108.219 H24 C8 H26 108.219
H25 C8 H26 108.061 H27 C9 H28 108.219
H27 C9 H29 108.219 H28 C9 H29 108.061
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.410      
2 C -0.410      
3 C -0.410      
4 C -0.404      
5 C -0.404      
6 C -0.429      
7 C -0.429      
8 C -0.614      
9 C -0.614      
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 0.205      
17 H 0.205      
18 H 0.205      
19 H 0.205      
20 H 0.208      
21 H 0.208      
22 H 0.208      
23 H 0.208      
24 H 0.207      
25 H 0.207      
26 H 0.207      
27 H 0.207      
28 H 0.207      
29 H 0.207      


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 -60.243 0.000 0.000
y 0.000 -62.017 0.000
z 0.000 0.000 -61.558
Traceless
 xyz
x 1.545 0.000 0.000
y 0.000 -1.116 0.000
z 0.000 0.000 -0.428
Polar
3z2-r2-0.856
x2-y21.774
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 12.031 0.000 0.000
y 0.000 17.413 0.000
z 0.000 0.000 12.265


<r2> (average value of r2) Å2
<r2> 943.266
(<r2>)1/2 30.713