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All results from a given calculation for C9H20 (Nonane)

using model chemistry: B3PW91/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 B3PW91/STO-3G
 hartrees
Energy at 0K-350.742710
Energy at 298.15K-350.763800
HF Energy-350.742710
Nuclear repulsion energy439.953861
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/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 3504 3101 2.87      
2 A1 3367 2980 30.39      
3 A1 3363 2976 0.99      
4 A1 3356 2970 0.15      
5 A1 3351 2966 0.02      
6 A1 3331 2948 1.44      
7 A1 1705 1509 6.81      
8 A1 1700 1505 0.06      
9 A1 1686 1493 0.04      
10 A1 1673 1481 0.04      
11 A1 1671 1479 0.02      
12 A1 1583 1401 0.76      
13 A1 1560 1381 0.00      
14 A1 1503 1330 0.05      
15 A1 1403 1241 0.19      
16 A1 1248 1105 1.44      
17 A1 1168 1033 0.12      
18 A1 1137 1006 0.00      
19 A1 1121 993 0.85      
20 A1 984 871 1.97      
21 A1 513 454 0.11      
22 A1 301 266 0.14      
23 A1 250 221 0.02      
24 A1 65 57 0.03      
25 A2 3506 3103 0.00      
26 A2 3478 3078 0.00      
27 A2 3466 3068 0.00      
28 A2 3456 3059 0.00      
29 A2 1692 1497 0.00      
30 A2 1449 1282 0.00      
31 A2 1439 1274 0.00      
32 A2 1420 1257 0.00      
33 A2 1346 1191 0.00      
34 A2 1142 1011 0.00      
35 A2 990 876 0.00      
36 A2 845 747 0.00      
37 A2 783 693 0.00      
38 A2 234 207 0.00      
39 A2 160 142 0.00      
40 A2 97 86 0.00      
41 A2 66 58 0.00      
42 B1 3506 3103 7.34      
43 B1 3482 3082 19.29      
44 B1 3472 3073 1.09      
45 B1 3460 3063 0.13      
46 B1 3453 3056 0.01      
47 B1 1692 1497 7.66      
48 B1 1447 1280 0.05      
49 B1 1440 1274 0.04      
50 B1 1386 1227 0.13      
51 B1 1318 1166 0.30      
52 B1 1071 948 0.88      
53 B1 910 805 1.64      
54 B1 803 710 2.95      
55 B1 778 688 16.73      
56 B1 234 207 0.00      
57 B1 153 135 0.00      
58 B1 119 105 0.00      
59 B1 43 38 0.00      
60 B2 3504 3101 1.19      
61 B2 3365 2978 0.00      
62 B2 3359 2973 0.00      
63 B2 3353 2968 0.00      
64 B2 3331 2948 4.46      
65 B2 1704 1508 0.32      
66 B2 1694 1499 0.19      
67 B2 1679 1486 0.27      
68 B2 1671 1479 0.45      
69 B2 1583 1401 0.03      
70 B2 1568 1387 0.17      
71 B2 1539 1362 1.43      
72 B2 1455 1288 3.40      
73 B2 1351 1196 11.43      
74 B2 1209 1070 3.05      
75 B2 1162 1028 0.01      
76 B2 1161 1027 0.00      
77 B2 1097 971 0.02      
78 B2 987 874 3.23      
79 B2 471 417 0.09      
80 B2 410 363 0.07      
81 B2 166 147 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 66847.5 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 59160.0 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/STO-3G
ABC
0.30408 0.01131 0.01111

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.374
C2 0.000 1.291 -0.490
C3 0.000 -1.291 -0.490
C4 0.000 2.582 0.374
C5 0.000 -2.582 0.374
C6 0.000 3.874 -0.489
C7 0.000 -3.874 -0.489
C8 0.000 5.161 0.372
C9 0.000 -5.161 0.372
H10 0.887 0.000 1.029
H11 -0.887 0.000 1.029
H12 0.887 1.291 -1.145
H13 -0.887 1.291 -1.145
H14 -0.887 -1.291 -1.145
H15 0.887 -1.291 -1.145
H16 0.887 2.582 1.029
H17 -0.887 2.582 1.029
H18 -0.887 -2.582 1.029
H19 0.887 -2.582 1.029
H20 -0.887 3.872 -1.144
H21 0.887 3.872 -1.144
H22 0.887 -3.872 -1.144
H23 -0.887 -3.872 -1.144
H24 0.000 6.055 -0.267
H25 -0.890 5.198 1.016
H26 0.890 5.198 1.016
H27 0.000 -6.055 -0.267
H28 0.890 -5.198 1.016
H29 -0.890 -5.198 1.016

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
C11.55361.55362.58202.58203.96863.96865.16085.16081.10281.10282.18222.18222.18222.18222.80802.80802.80802.80804.25284.25284.25284.25286.08935.31295.31296.08935.31295.3129
C21.55362.58231.55343.96842.58245.16473.96456.50932.18212.18211.10281.10282.80802.80802.18232.18234.25434.25432.80662.80665.27985.27984.76944.28094.28097.34996.72116.7211
C31.55362.58233.96841.55345.16472.58246.50933.96452.18212.18212.80802.80801.10281.10284.25434.25432.18232.18235.27985.27982.80662.80667.34996.72116.72114.76944.28094.2809
C42.58201.55343.96845.16401.55366.51312.57887.74282.80762.80762.18202.18204.25414.25411.10281.10285.28085.28082.18132.18136.68966.68963.53222.83712.83718.66127.85737.8573
C52.58203.96841.55345.16406.51311.55367.74282.57882.80762.80764.25414.25412.18202.18205.28085.28081.10281.10286.68966.68962.18132.18138.66127.85737.85733.53222.83712.8371
C63.96862.58245.16471.55366.51317.74721.54879.07534.25404.25402.80812.80815.28145.28142.18182.18186.69126.69121.10281.10287.82397.82392.19312.19382.19389.93159.23889.2388
C73.96865.16472.58246.51311.55367.74729.07531.54874.25404.25405.28145.28142.80812.80816.69126.69122.18182.18187.82397.82391.10281.10289.93159.23889.23882.19312.19382.1938
C85.16083.96456.50932.57887.74281.54879.075310.32165.27765.27764.24994.24996.68716.68712.80492.80497.82157.82152.17872.17879.20239.20231.09961.09951.099511.234410.417210.4172
C95.16086.50933.96457.74282.57889.07531.548710.32165.27765.27766.68716.68714.24994.24997.82157.82152.80492.80499.20239.20232.17872.178711.234410.417210.41721.09961.09951.0995
H101.10282.18212.18212.80762.80764.25404.25405.27765.27761.77422.52873.08903.08902.52872.58233.13313.13312.58234.78184.44054.44054.78186.25595.49385.19836.25595.19835.4938
H111.10282.18212.18212.80762.80764.25404.25405.27765.27761.77423.08902.52872.52873.08903.13312.58232.58233.13314.44054.78184.78184.44056.25595.19835.49386.25595.49385.1983
H122.18221.10282.80802.18204.25412.80815.28144.24996.68712.52873.08901.77423.13332.58262.52883.08914.78344.44223.13192.58105.16355.45984.92484.80564.46487.45196.83997.0671
H132.18221.10282.80802.18204.25412.80815.28144.24996.68713.08902.52871.77422.58263.13333.08912.52884.44224.78342.58103.13195.45985.16354.92484.46484.80567.45197.06716.8399
H142.18222.80801.10284.25412.18205.28142.80816.68714.24993.08902.52873.13332.58261.77424.78344.44222.52883.08915.16355.45983.13192.58107.45196.83997.06714.92484.80564.4648
H152.18222.80801.10284.25412.18205.28142.80816.68714.24992.52873.08902.58263.13331.77424.44224.78343.08912.52885.45985.16352.58103.13197.45197.06716.83994.92484.46484.8056
H162.80802.18234.25431.10285.28082.18186.69122.80497.82152.58233.13312.52883.08914.78344.44221.77425.46095.16473.08822.52776.81087.03813.81203.16272.61598.77957.78067.9810
H172.80802.18234.25431.10285.28082.18186.69122.80497.82153.13312.58233.08912.52884.44224.78341.77425.16475.46092.52773.08827.03816.81083.81202.61593.16278.77957.98107.7806
H182.80804.25432.18235.28081.10286.69122.18187.82152.80493.13312.58234.78344.44222.52883.08915.46095.16471.77426.81087.03813.08822.52778.77957.78067.98103.81203.16272.6159
H192.80804.25432.18235.28081.10286.69122.18187.82152.80492.58233.13314.44224.78343.08912.52885.16475.46091.77427.03816.81082.52773.08828.77957.98107.78063.81202.61593.1627
H204.25282.80665.27982.18136.68961.10287.82392.17879.20234.78184.44053.13192.58105.16355.45983.08822.52776.81087.03811.77407.94517.74452.51442.53493.095910.00579.49219.3242
H214.25282.80665.27982.18136.68961.10287.82392.17879.20234.44054.78182.58103.13195.45985.16352.52773.08827.03816.81081.77407.74457.94512.51443.09592.534910.00579.32429.4921
H224.25285.27982.80666.68962.18137.82391.10289.20232.17874.44054.78185.16355.45983.13192.58106.81087.03813.08822.52777.94517.74451.774010.00579.49219.32422.51442.53493.0959
H234.25285.27982.80666.68962.18137.82391.10289.20232.17874.78184.44055.45985.16352.58103.13197.03816.81082.52773.08827.74457.94511.774010.00579.32429.49212.51443.09592.5349
H246.08934.76947.34993.53228.66122.19319.93151.099611.23446.25596.25594.92484.92487.45197.45193.81203.81208.77958.77952.51442.514410.005710.00571.78181.781812.110811.361511.3615
H255.31294.28096.72112.83717.85732.19389.23881.099510.41725.49385.19834.80564.46486.83997.06713.16272.61597.78067.98102.53493.09599.49219.32421.78181.780711.361510.547910.3965
H265.31294.28096.72112.83717.85732.19389.23881.099510.41725.19835.49384.46484.80567.06716.83992.61593.16277.98107.78063.09592.53499.32429.49211.78181.780711.361510.396510.5479
H276.08937.34994.76948.66123.53229.93152.193111.23441.09966.25596.25597.45197.45194.92484.92488.77958.77953.81203.812010.005710.00572.51442.514412.110811.361511.36151.78181.7818
H285.31296.72114.28097.85732.83719.23882.193810.41721.09955.19835.49386.83997.06714.80564.46487.78067.98103.16272.61599.49219.32422.53493.095911.361510.547910.39651.78181.7807
H295.31296.72114.28097.85732.83719.23882.193810.41721.09955.49385.19837.06716.83994.46484.80567.98107.78062.61593.16279.32429.49213.09592.534911.361510.396510.54791.78181.7807

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.409 C1 C2 H12 109.295
C1 C2 H13 109.295 C1 C3 C5 112.409
C1 C3 H14 109.295 C1 C3 H15 109.295
C2 C1 C3 112.425 C2 C1 H10 109.290
C2 C1 H11 109.290 C2 C4 C6 112.433
C2 C4 H16 109.315 C2 C4 H17 109.315
C3 C1 H10 109.290 C3 C1 H11 109.290
C3 C5 C7 112.433 C3 C5 H18 109.315
C3 C5 H19 109.315 C4 C2 H12 109.293
C4 C2 H13 109.293 C4 C6 C8 112.456
C4 C6 H20 109.221 C4 C6 H21 109.221
C5 C3 H14 109.293 C5 C3 H15 109.293
C5 C7 C9 112.456 C5 C7 H22 109.221
C5 C7 H23 109.221 C6 C4 H16 109.263
C6 C4 H17 109.263 C6 C8 H24 110.664
C6 C8 H25 110.733 C6 C8 H26 110.733
C7 C5 H14 96.014 C7 C5 H15 96.014
C7 C9 H27 110.664 C7 C9 H28 110.733
C7 C9 H29 110.733 C8 C6 H20 109.353
C8 C6 H21 109.353 C9 C7 H22 109.353
C9 C7 H23 109.353 H10 C1 H11 107.113
H12 C2 H13 107.113 H14 C3 H15 107.113
H16 C4 H17 107.109 H18 C5 H19 107.109
H20 C6 H21 107.090 H22 C7 H23 107.090
H24 C8 H25 108.234 H24 C8 H26 108.234
H25 C8 H26 108.146 H27 C9 H28 108.234
H27 C9 H29 108.234 H28 C9 H29 108.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.138      
2 C -0.138      
3 C -0.138      
4 C -0.138      
5 C -0.138      
6 C -0.136      
7 C -0.136      
8 C -0.230      
9 C -0.230      
10 H 0.069      
11 H 0.069      
12 H 0.069      
13 H 0.069      
14 H 0.069      
15 H 0.069      
16 H 0.069      
17 H 0.069      
18 H 0.069      
19 H 0.069      
20 H 0.071      
21 H 0.071      
22 H 0.071      
23 H 0.071      
24 H 0.075      
25 H 0.075      
26 H 0.075      
27 H 0.075      
28 H 0.075      
29 H 0.075      


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 -56.219 0.000 0.000
y 0.000 -58.059 0.000
z 0.000 0.000 -57.102
Traceless
 xyz
x 1.361 0.000 0.000
y 0.000 -1.398 0.000
z 0.000 0.000 0.037
Polar
3z2-r20.074
x2-y21.840
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.626 0.000 0.000
y 0.000 9.219 0.000
z 0.000 0.000 6.673


<r2> (average value of r2) Å2
<r2> 955.322
(<r2>)1/2 30.908