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All results from a given calculation for C9H20 (Nonane)

using model chemistry: B2PLYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-354.613254
Energy at 298.15K-354.634880
HF Energy-354.179840
Nuclear repulsion energy444.267151
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/6-31+G**
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 3144 2994 51.72      
2 A1 3066 2920 29.58      
3 A1 3059 2913 201.58      
4 A1 3051 2906 32.76      
5 A1 3043 2898 0.83      
6 A1 3040 2896 2.27      
7 A1 1539 1465 11.96      
8 A1 1530 1458 0.77      
9 A1 1519 1447 0.20      
10 A1 1514 1442 0.00      
11 A1 1510 1438 0.01      
12 A1 1438 1369 3.09      
13 A1 1427 1359 0.48      
14 A1 1386 1320 0.10      
15 A1 1301 1239 0.00      
16 A1 1170 1114 0.51      
17 A1 1090 1038 0.57      
18 A1 1052 1002 0.36      
19 A1 1035 986 0.14      
20 A1 908 865 0.70      
21 A1 502 478 0.01      
22 A1 293 279 0.00      
23 A1 243 232 0.00      
24 A1 62 59 0.00      
25 A2 3141 2991 0.00      
26 A2 3104 2957 0.00      
27 A2 3086 2939 0.00      
28 A2 3070 2924 0.00      
29 A2 1525 1452 0.00      
30 A2 1355 1290 0.00      
31 A2 1337 1273 0.00      
32 A2 1320 1258 0.00      
33 A2 1247 1187 0.00      
34 A2 1052 1002 0.00      
35 A2 920 876 0.00      
36 A2 790 753 0.00      
37 A2 741 705 0.00      
38 A2 248 237 0.00      
39 A2 159 152 0.00      
40 A2 102 98 0.00      
41 A2 61 59 0.00      
42 B1 3141 2991 131.18      
43 B1 3111 2963 179.97      
44 B1 3096 2948 1.48      
45 B1 3076 2930 0.25      
46 B1 3068 2922 0.05      
47 B1 1525 1452 15.88      
48 B1 1351 1286 0.07      
49 B1 1343 1279 1.27      
50 B1 1285 1224 0.12      
51 B1 1224 1166 0.00      
52 B1 992 945 0.25      
53 B1 849 809 0.53      
54 B1 755 719 0.91      
55 B1 738 703 3.81      
56 B1 248 236 0.00      
57 B1 161 153 0.00      
58 B1 115 109 0.00      
59 B1 44 42 0.00      
60 B2 3144 2994 35.88      
61 B2 3066 2920 57.63      
62 B2 3058 2912 0.04      
63 B2 3045 2900 0.06      
64 B2 3040 2895 0.00      
65 B2 1535 1462 0.98      
66 B2 1525 1452 1.53      
67 B2 1515 1443 0.74      
68 B2 1510 1438 0.00      
69 B2 1438 1370 2.09      
70 B2 1426 1358 0.48      
71 B2 1415 1347 1.07      
72 B2 1346 1282 1.48      
73 B2 1254 1194 1.79      
74 B2 1122 1069 3.57      
75 B2 1088 1036 0.01      
76 B2 1079 1027 0.03      
77 B2 1011 963 0.13      
78 B2 912 869 2.06      
79 B2 461 439 0.09      
80 B2 400 381 0.07      
81 B2 161 154 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 60924.3 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 58024.3 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/6-31+G**
ABC
0.31241 0.01151 0.01131

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.359
C2 0.000 1.280 -0.480
C3 0.000 -1.280 -0.480
C4 0.000 2.560 0.360
C5 0.000 -2.560 0.360
C6 0.000 3.841 -0.478
C7 0.000 -3.841 -0.478
C8 0.000 5.113 0.371
C9 0.000 -5.113 0.371
H10 0.878 0.000 1.018
H11 -0.878 0.000 1.018
H12 0.878 1.280 -1.138
H13 -0.878 1.280 -1.138
H14 -0.878 -1.280 -1.138
H15 0.878 -1.280 -1.138
H16 0.878 2.560 1.018
H17 -0.878 2.560 1.018
H18 -0.878 -2.560 1.018
H19 0.878 -2.560 1.018
H20 -0.877 3.840 -1.136
H21 0.877 3.840 -1.136
H22 0.877 -3.840 -1.136
H23 -0.877 -3.840 -1.136
H24 0.000 6.010 -0.253
H25 -0.883 5.154 1.015
H26 0.883 5.154 1.015
H27 0.000 -6.010 -0.253
H28 0.883 -5.154 1.015
H29 -0.883 -5.154 1.015

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
C11.53091.53092.56002.56003.93133.93135.11335.11331.09711.09712.15702.15702.15702.15702.78572.78572.78572.78574.21334.21334.21334.21336.04145.27015.27016.04145.27015.2701
C21.53092.56041.53073.93092.56085.12123.92656.44992.15692.15691.09711.09712.78562.78562.15732.15734.21484.21482.78442.78445.23625.23624.73564.24534.24537.29416.66456.6645
C31.53092.56043.93091.53075.12122.56086.44993.92652.15692.15692.78562.78561.09711.09714.21484.21482.15732.15735.23625.23622.78442.78447.29416.66456.66454.73564.24534.2453
C42.56001.53073.93095.12001.53076.45562.55337.67332.78512.78512.15682.15684.21454.21451.09721.09725.23665.23662.15502.15506.63096.63093.50422.81752.81758.59227.79217.7921
C52.56003.93091.53075.12006.45561.53077.67332.55332.78512.78514.21454.21452.15682.15685.23665.23661.09721.09726.63096.63092.15502.15508.59227.79217.79213.50422.81752.8175
C63.93132.56085.12121.53076.45567.68201.52988.99454.21444.21442.78622.78625.23775.23772.15622.15626.63236.63231.09601.09607.75917.75912.18112.17592.17599.85399.16099.1609
C73.93135.12122.56086.45561.53077.68208.99451.52984.21444.21445.23775.23772.78622.78626.63236.63232.15622.15627.75917.75911.09601.09609.85399.16099.16092.18112.17592.1759
C85.11333.92656.44992.55337.67331.52988.994510.22655.22825.22824.21194.21196.62776.62772.77602.77607.75087.75082.15882.15889.12179.12171.09271.09351.093511.141110.325310.3253
C95.11336.44993.92657.67332.55338.99451.529810.22655.22825.22826.62776.62774.21194.21197.75087.75082.77602.77609.12179.12172.15882.158811.141110.325310.32531.09271.09351.0935
H101.09712.15692.15692.78512.78514.21444.21445.22825.22821.75562.50723.06083.06082.50722.56043.10443.10442.56044.73964.40274.40274.73966.20555.44655.15416.20555.15415.4465
H111.09712.15692.15692.78512.78514.21444.21445.22825.22821.75563.06082.50722.50723.06083.10442.56042.56043.10444.40274.73964.73964.40276.20555.15415.44656.20555.44655.1541
H122.15701.09712.78562.15684.21452.78625.23774.21196.62772.50723.06081.75573.10472.56062.50753.06104.74164.40463.10372.56005.12065.41304.89164.76904.43217.39656.78527.0099
H132.15701.09712.78562.15684.21452.78625.23774.21196.62773.06082.50721.75572.56063.10473.06102.50754.40464.74162.56003.10375.41305.12064.89164.43214.76907.39657.00996.7852
H142.15702.78561.09714.21452.15685.23772.78626.62774.21193.06082.50723.10472.56061.75574.74164.40462.50753.06105.12065.41303.10372.56007.39656.78527.00994.89164.76904.4321
H152.15702.78561.09714.21452.15685.23772.78626.62774.21192.50723.06082.56063.10471.75574.40464.74163.06102.50755.41305.12062.56003.10377.39657.00996.78524.89164.43214.7690
H162.78572.15734.21481.09725.23662.15626.63232.77607.75082.56043.10442.50753.06104.74164.40461.75555.41345.12083.05872.50536.75336.97763.77983.13472.59378.70887.71457.9128
H172.78572.15734.21481.09725.23662.15626.63232.77607.75083.10442.56043.06102.50754.40464.74161.75555.12085.41342.50533.05876.97766.75333.77982.59373.13478.70887.91287.7145
H182.78574.21482.15735.23661.09726.63232.15627.75082.77603.10442.56044.74164.40462.50753.06105.41345.12081.75556.75336.97763.05872.50538.70887.71457.91283.77983.13472.5937
H192.78574.21482.15735.23661.09726.63232.15627.75082.77602.56043.10444.40464.74163.06102.50755.12085.41341.75556.97766.75332.50533.05878.70887.91287.71453.77982.59373.1347
H204.21332.78445.23622.15506.63091.09607.75912.15889.12174.73964.40273.10372.56005.12065.41303.05872.50536.75336.97761.75407.87837.68062.50162.52053.07409.92899.41399.2480
H214.21332.78445.23622.15506.63091.09607.75912.15889.12174.40274.73962.56003.10375.41305.12062.50533.05876.97766.75331.75407.68067.87832.50163.07402.52059.92899.24809.4139
H224.21335.23622.78446.63092.15507.75911.09609.12172.15884.40274.73965.12065.41303.10372.56006.75336.97763.05872.50537.87837.68061.75409.92899.41399.24802.50162.52053.0740
H234.21335.23622.78446.63092.15507.75911.09609.12172.15884.73964.40275.41305.12062.56003.10376.97766.75332.50533.05877.68067.87831.75409.92899.24809.41392.50163.07402.5205
H246.04144.73567.29413.50428.59222.18119.85391.092711.14116.20556.20554.89164.89167.39657.39653.77983.77988.70888.70882.50162.50169.92899.92891.76641.766412.020711.270811.2708
H255.27014.24536.66452.81757.79212.17599.16091.093510.32535.44655.15414.76904.43216.78527.00993.13472.59377.71457.91282.52053.07409.41399.24801.76641.765511.270810.458310.3082
H265.27014.24536.66452.81757.79212.17599.16091.093510.32535.15415.44654.43214.76907.00996.78522.59373.13477.91287.71453.07402.52059.24809.41391.76641.765511.270810.308210.4583
H276.04147.29414.73568.59223.50429.85392.181111.14111.09276.20556.20557.39657.39654.89164.89168.70888.70883.77983.77989.92899.92892.50162.501612.020711.270811.27081.76641.7664
H285.27016.66454.24537.79212.81759.16092.175910.32531.09355.15415.44656.78527.00994.76904.43217.71457.91283.13472.59379.41399.24802.52053.074011.270810.458310.30821.76641.7655
H295.27016.66454.24537.79212.81759.16092.175910.32531.09355.44655.15417.00996.78524.43214.76907.91287.71452.59373.13479.24809.41393.07402.520511.270810.308210.45831.76641.7655

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.473 C1 C2 H12 109.210
C1 C2 H13 109.210 C1 C3 C5 113.473
C1 C3 H14 109.210 C1 C3 H15 109.210
C2 C1 C3 113.488 C2 C1 H10 109.206
C2 C1 H11 109.206 C2 C4 C6 113.539
C2 C4 H16 109.238 C2 C4 H17 109.238
C3 C1 H10 109.206 C3 C1 H11 109.206
C3 C5 C7 113.539 C3 C5 H18 109.238
C3 C5 H19 109.238 C4 C2 H12 109.205
C4 C2 H13 109.205 C4 C6 C8 113.078
C4 C6 H20 109.134 C4 C6 H21 109.134
C5 C3 H14 109.205 C5 C3 H15 109.205
C5 C7 C9 113.078 C5 C7 H22 109.134
C5 C7 H23 109.134 C6 C4 H16 109.157
C6 C4 H17 109.157 C6 C8 H24 111.453
C6 C8 H25 110.985 C6 C8 H26 110.985
C7 C5 H14 96.682 C7 C5 H15 96.682
C7 C9 H27 111.453 C7 C9 H28 110.985
C7 C9 H29 110.985 C8 C6 H20 109.487
C8 C6 H21 109.487 C9 C7 H22 109.487
C9 C7 H23 109.487 H10 C1 H11 106.278
H12 C2 H13 106.286 H14 C3 H15 106.286
H16 C4 H17 106.255 H18 C5 H19 106.255
H20 C6 H21 106.296 H22 C7 H23 106.296
H24 C8 H25 107.798 H24 C8 H26 107.798
H25 C8 H26 107.655 H27 C9 H28 107.798
H27 C9 H29 107.798 H28 C9 H29 107.655
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.182      
2 C -0.192      
3 C -0.192      
4 C -0.292      
5 C -0.292      
6 C -0.151      
7 C -0.151      
8 C -0.621      
9 C -0.621      
10 H 0.133      
11 H 0.133      
12 H 0.132      
13 H 0.132      
14 H 0.132      
15 H 0.132      
16 H 0.132      
17 H 0.132      
18 H 0.132      
19 H 0.132      
20 H 0.134      
21 H 0.134      
22 H 0.134      
23 H 0.134      
24 H 0.140      
25 H 0.139      
26 H 0.139      
27 H 0.140      
28 H 0.139      
29 H 0.139      


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 -0.083 0.083
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -61.634 0.000 0.000
y 0.000 -64.816 0.000
z 0.000 0.000 -64.095
Traceless
 xyz
x 2.822 0.000 0.000
y 0.000 -1.951 0.000
z 0.000 0.000 -0.870
Polar
3z2-r2-1.741
x2-y23.182
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 13.444 0.000 0.000
y 0.000 19.702 0.000
z 0.000 0.000 14.583


<r2> (average value of r2) Å2
<r2> 943.242
(<r2>)1/2 30.712