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All results from a given calculation for C9H20 (Nonane)

using model chemistry: mPW1PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/3-21G*
 hartrees
Energy at 0K-353.029393
Energy at 298.15K-353.051176
HF Energy-353.029393
Nuclear repulsion energy443.910924
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 mPW1PW91/3-21G*
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 3142 2984 37.94      
2 A1 3070 2915 166.24      
3 A1 3066 2912 0.49      
4 A1 3062 2908 3.51      
5 A1 3052 2898 0.78      
6 A1 3050 2897 0.03      
7 A1 1573 1494 19.84      
8 A1 1566 1487 4.80      
9 A1 1554 1476 0.42      
10 A1 1547 1469 0.01      
11 A1 1542 1465 0.02      
12 A1 1464 1390 6.83      
13 A1 1413 1342 0.84      
14 A1 1401 1331 0.42      
15 A1 1335 1268 0.03      
16 A1 1175 1116 1.78      
17 A1 1082 1028 0.41      
18 A1 1043 990 0.60      
19 A1 1033 981 0.43      
20 A1 910 864 1.62      
21 A1 509 483 0.09      
22 A1 296 281 0.08      
23 A1 244 232 0.01      
24 A1 63 60 0.01      
25 A2 3143 2985 0.00      
26 A2 3117 2960 0.00      
27 A2 3096 2940 0.00      
28 A2 3079 2923 0.00      
29 A2 1569 1490 0.00      
30 A2 1390 1320 0.00      
31 A2 1370 1301 0.00      
32 A2 1353 1285 0.00      
33 A2 1267 1203 0.00      
34 A2 1097 1042 0.00      
35 A2 946 899 0.00      
36 A2 806 765 0.00      
37 A2 752 715 0.00      
38 A2 250 237 0.00      
39 A2 170 161 0.00      
40 A2 105 100 0.00      
41 A2 74 70 0.00      
42 B1 3144 2985 136.73      
43 B1 3127 2969 70.15      
44 B1 3107 2950 1.21      
45 B1 3086 2930 0.02      
46 B1 3076 2921 0.01      
47 B1 1569 1490 20.43      
48 B1 1386 1316 0.09      
49 B1 1377 1308 0.72      
50 B1 1313 1247 0.04      
51 B1 1233 1171 0.38      
52 B1 1026 975 1.33      
53 B1 869 825 2.09      
54 B1 767 729 3.19      
55 B1 750 712 13.47      
56 B1 250 237 0.00      
57 B1 163 155 0.00      
58 B1 126 120 0.00      
59 B1 47 45 0.00      
60 B2 3142 2984 27.40      
61 B2 3068 2913 10.10      
62 B2 3066 2911 27.73      
63 B2 3056 2902 0.24      
64 B2 3050 2896 0.01      
65 B2 1573 1493 3.35      
66 B2 1560 1481 1.15      
67 B2 1548 1470 0.18      
68 B2 1542 1464 0.01      
69 B2 1464 1390 7.98      
70 B2 1415 1344 0.86      
71 B2 1404 1334 0.59      
72 B2 1373 1304 0.12      
73 B2 1290 1225 4.03      
74 B2 1137 1080 22.10      
75 B2 1079 1025 0.05      
76 B2 1069 1015 0.04      
77 B2 998 948 0.05      
78 B2 919 873 4.17      
79 B2 465 441 0.14      
80 B2 406 385 0.03      
81 B2 163 154 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 61488.8 cm-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 58389.8 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 mPW1PW91/3-21G*
ABC
0.30677 0.01155 0.01134

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.363
C2 0.000 1.279 -0.490
C3 0.000 -1.279 -0.490
C4 0.000 2.556 0.364
C5 0.000 -2.556 0.364
C6 0.000 3.837 -0.487
C7 0.000 -3.837 -0.487
C8 0.000 5.104 0.381
C9 0.000 -5.104 0.381
H10 0.884 0.000 1.015
H11 -0.884 0.000 1.015
H12 0.884 1.279 -1.142
H13 -0.884 1.279 -1.142
H14 -0.884 -1.279 -1.142
H15 0.884 -1.279 -1.142
H16 0.884 2.556 1.016
H17 -0.884 2.556 1.016
H18 -0.884 -2.556 1.016
H19 0.884 -2.556 1.016
H20 -0.883 3.835 -1.139
H21 0.883 3.835 -1.139
H22 0.883 -3.835 -1.139
H23 -0.883 -3.835 -1.139
H24 0.000 6.009 -0.236
H25 -0.887 5.128 1.025
H26 0.887 5.128 1.025
H27 0.000 -6.009 -0.236
H28 0.887 -5.128 1.025
H29 -0.887 -5.128 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
C11.53691.53692.55632.55633.92943.92945.10425.10421.09861.09862.16382.16382.16382.16382.78272.78272.78272.78274.21174.21174.21174.21176.03845.24595.24596.03845.24595.2459
C21.53692.55711.53673.92882.55795.11513.92356.44192.16372.16371.09871.09872.78332.78332.16412.16414.21394.21392.78102.78105.22925.22924.73694.23054.23057.29166.64256.6425
C31.53692.55713.92881.53675.11512.55796.44193.92352.16372.16372.78332.78331.09871.09874.21394.21392.16412.16415.22925.22922.78102.78107.29166.64256.64254.73694.23054.2305
C42.55631.53673.92885.11261.53706.44912.54797.66042.78212.78212.16382.16384.21394.21391.09871.09875.22945.22942.16132.16136.62426.62423.50402.79932.79938.58597.76337.7633
C52.55633.92881.53675.11266.44911.53707.66042.54792.78212.78214.21394.21392.16382.16385.22945.22941.09871.09876.62426.62422.16132.16138.58597.76337.76333.50402.79932.7993
C63.92942.55795.11511.53706.44917.67301.53638.98274.21374.21372.78462.78465.23235.23232.16322.16326.62646.62641.09771.09777.74927.74922.18662.17662.17669.84839.13409.1340
C73.92945.11512.55796.44911.53707.67308.98271.53634.21374.21375.23235.23232.78462.78466.62646.62642.16322.16327.74927.74921.09771.09779.84839.13409.13402.18662.17662.1766
C85.10423.92356.44192.54797.66041.53638.982710.20825.21875.21874.21154.21156.62156.62152.77052.77057.73747.73742.16842.16849.10999.10991.09491.09571.095711.129910.290510.2905
C95.10426.44193.92357.66042.54798.98271.536310.20825.21875.21876.62156.62154.21154.21157.73747.73742.77052.77059.10999.10992.16842.168411.129910.290510.29051.09491.09571.0957
H101.09862.16372.16372.78212.78214.21374.21375.21875.21871.76812.50783.06853.06852.50782.55633.10823.10822.55634.73974.39804.39804.73976.20085.42505.12796.20085.12795.4250
H111.09862.16372.16372.78212.78214.21374.21375.21875.21871.76813.06852.50782.50783.06853.10822.55632.55633.10824.39804.73974.73974.39806.20085.12795.42506.20085.42505.1279
H122.16381.09872.78332.16384.21392.78465.23234.21156.62152.50783.06851.76833.10922.55752.50843.06894.74274.40093.10742.55595.11335.41014.89654.75894.41717.39666.76316.9911
H132.16381.09872.78332.16384.21392.78465.23234.21156.62153.06852.50781.76832.55753.10923.06892.50844.40094.74272.55593.10745.41015.11334.89654.41714.75897.39666.99116.7631
H142.16382.78331.09874.21392.16385.23232.78466.62154.21153.06852.50783.10922.55751.76834.74274.40092.50843.06895.11335.41013.10742.55597.39666.76316.99114.89654.75894.4171
H152.16382.78331.09874.21392.16385.23232.78466.62154.21152.50783.06852.55753.10921.76834.40094.74273.06892.50845.41015.11332.55593.10747.39666.99116.76314.89654.41714.7589
H162.78272.16414.21391.09875.22942.16326.62642.77057.73742.55633.10822.50843.06894.74274.40091.76785.40975.11273.06602.50566.74456.97213.77723.12222.57158.70107.68427.8856
H172.78272.16414.21391.09875.22942.16326.62642.77057.73743.10822.55633.06892.50844.40094.74271.76785.11275.40972.50563.06606.97216.74453.77722.57153.12228.70107.88567.6842
H182.78274.21392.16415.22941.09876.62642.16327.73742.77053.10822.55634.74274.40092.50843.06895.40975.11271.76786.74456.97213.06602.50568.70107.68427.88563.77723.12222.5715
H192.78274.21392.16415.22941.09876.62642.16327.73742.77052.55633.10824.40094.74273.06892.50845.11275.40971.76786.97216.74452.50563.06608.70107.88567.68423.77722.57153.1222
H204.21172.78105.22922.16136.62421.09777.74922.16849.10994.73974.39803.10742.55595.11335.41013.06602.50566.74456.97211.76647.86997.66922.51432.52023.07979.92399.38829.2198
H214.21172.78105.22922.16136.62421.09777.74922.16849.10994.39804.73972.55593.10745.41015.11332.50563.06606.97216.74451.76647.66927.86992.51433.07972.52029.92399.21989.3882
H224.21175.22922.78106.62422.16137.74921.09779.10992.16844.39804.73975.11335.41013.10742.55596.74456.97213.06602.50567.86997.66921.76649.92399.38829.21982.51432.52023.0797
H234.21175.22922.78106.62422.16137.74921.09779.10992.16844.73974.39805.41015.11332.55593.10746.97216.74452.50563.06607.66927.86991.76649.92399.21989.38822.51433.07972.5202
H246.03844.73697.29163.50408.58592.18669.84831.094911.12996.20086.20084.89654.89657.39667.39663.77723.77728.70108.70102.51432.51439.92399.92391.77491.774912.017311.242611.2426
H255.24594.23056.64252.79937.76332.17669.13401.095710.29055.42505.12794.75894.41716.76316.99113.12222.57157.68427.88562.52023.07979.38829.21981.77491.773611.242610.408010.2558
H265.24594.23056.64252.79937.76332.17669.13401.095710.29055.12795.42504.41714.75896.99116.76312.57153.12227.88567.68423.07972.52029.21989.38821.77491.773611.242610.255810.4080
H276.03847.29164.73698.58593.50409.84832.186611.12991.09496.20086.20087.39667.39664.89654.89658.70108.70103.77723.77729.92399.92392.51432.514312.017311.242611.24261.77491.7749
H285.24596.64254.23057.76332.79939.13402.176610.29051.09575.12795.42506.76316.99114.75894.41717.68427.88563.12222.57159.38829.21982.52023.079711.242610.408010.25581.77491.7736
H295.24596.64254.23057.76332.79939.13402.176610.29051.09575.42505.12796.99116.76314.41714.75897.88567.68422.57153.12229.21989.38823.07972.520211.242610.255810.40801.77491.7736

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.546 C1 C2 H12 109.240
C1 C2 H13 109.240 C1 C3 C5 112.546
C1 C3 H14 109.240 C1 C3 H15 109.240
C2 C1 C3 112.596 C2 C1 H10 109.234
C2 C1 H11 109.234 C2 C4 C6 112.652
C2 C4 H16 109.271 C2 C4 H17 109.271
C3 C1 H10 109.234 C3 C1 H11 109.234
C3 C5 C7 112.652 C3 C5 H18 109.271
C3 C5 H19 109.271 C4 C2 H12 109.251
C4 C2 H13 109.251 C4 C6 C8 112.002
C4 C6 H20 109.096 C4 C6 H21 109.096
C5 C3 H14 109.251 C5 C3 H15 109.251
C5 C7 C9 112.002 C5 C7 H22 109.096
C5 C7 H23 109.096 C6 C4 H16 109.186
C6 C4 H17 109.186 C6 C8 H24 111.296
C6 C8 H25 110.458 C6 C8 H26 110.458
C7 C5 H14 96.123 C7 C5 H15 96.123
C7 C9 H27 111.296 C7 C9 H28 110.458
C7 C9 H29 110.458 C8 C6 H20 109.694
C8 C6 H21 109.694 C9 C7 H22 109.694
C9 C7 H23 109.694 H10 C1 H11 107.160
H12 C2 H13 107.165 H14 C3 H15 107.165
H16 C4 H17 107.121 H18 C5 H19 107.121
H20 C6 H21 107.134 H22 C7 H23 107.134
H24 C8 H25 108.233 H24 C8 H26 108.233
H25 C8 H26 108.059 H27 C9 H28 108.233
H27 C9 H29 108.233 H28 C9 H29 108.059
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.418      
2 C -0.419      
3 C -0.419      
4 C -0.412      
5 C -0.412      
6 C -0.438      
7 C -0.438      
8 C -0.624      
9 C -0.624      
10 H 0.209      
11 H 0.209      
12 H 0.209      
13 H 0.209      
14 H 0.209      
15 H 0.209      
16 H 0.209      
17 H 0.209      
18 H 0.209      
19 H 0.209      
20 H 0.212      
21 H 0.212      
22 H 0.212      
23 H 0.212      
24 H 0.211      
25 H 0.210      
26 H 0.210      
27 H 0.211      
28 H 0.210      
29 H 0.210      


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 -60.230 0.000 0.000
y 0.000 -62.014 0.000
z 0.000 0.000 -61.563
Traceless
 xyz
x 1.558 0.000 0.000
y 0.000 -1.117 0.000
z 0.000 0.000 -0.441
Polar
3z2-r2-0.882
x2-y21.783
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.957 0.000 0.000
y 0.000 17.253 0.000
z 0.000 0.000 12.190


<r2> (average value of r2) Å2
<r2> 939.268
(<r2>)1/2 30.647