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All results from a given calculation for C10H22 (Decane)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at CBS-Q
 hartrees
Energy at 0K-393.440141
Energy at 298.15K-393.425185
HF Energy-391.503306
Nuclear repulsion energy517.797972
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 CBS-Q
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 Ag 3250 3250 0.00      
2 Ag 3182 3182 0.00      
3 Ag 3178 3178 0.00      
4 Ag 3171 3171 0.00      
5 Ag 3166 3166 0.00      
6 Ag 3162 3162 0.00      
7 Ag 1648 1648 0.00      
8 Ag 1638 1638 0.00      
9 Ag 1627 1627 0.00      
10 Ag 1626 1626 0.00      
11 Ag 1622 1622 0.00      
12 Ag 1565 1565 0.00      
13 Ag 1556 1556 0.00      
14 Ag 1542 1542 0.00      
15 Ag 1478 1478 0.00      
16 Ag 1388 1388 0.00      
17 Ag 1245 1245 0.00      
18 Ag 1137 1137 0.00      
19 Ag 1137 1137 0.00      
20 Ag 1112 1112 0.00      
21 Ag 1079 1079 0.00      
22 Ag 954 954 0.00      
23 Ag 536 536 0.00      
24 Ag 385 385 0.00      
25 Ag 235 235 0.00      
26 Ag 143 143 0.00      
27 Au 3249 3249 270.12      
28 Au 3232 3232 181.32      
29 Au 3212 3212 6.21      
30 Au 3192 3192 0.01      
31 Au 3183 3183 0.06      
32 Au 1635 1635 10.04      
33 Au 1459 1459 0.04      
34 Au 1450 1450 0.79      
35 Au 1408 1408 0.21      
36 Au 1332 1332 0.00      
37 Au 1130 1130 0.06      
38 Au 1001 1001 0.28      
39 Au 862 862 0.45      
40 Au 786 786 0.94      
41 Au 775 775 3.77      
42 Au 265 265 0.00      
43 Au 165 165 0.00      
44 Au 141 141 0.00      
45 Au 57 57 0.00      
46 Au 35 35 0.00      
47 Bg 3249 3249 0.00      
48 Bg 3222 3222 0.00      
49 Bg 3202 3202 0.00      
50 Bg 3186 3186 0.00      
51 Bg 3184 3184 0.00      
52 Bg 1635 1635 0.00      
53 Bg 1460 1460 0.00      
54 Bg 1444 1444 0.00      
55 Bg 1436 1436 0.00      
56 Bg 1370 1370 0.00      
57 Bg 1312 1312 0.00      
58 Bg 1071 1071 0.00      
59 Bg 928 928 0.00      
60 Bg 813 813 0.00      
61 Bg 776 776 0.00      
62 Bg 264 264 0.00      
63 Bg 178 178 0.00      
64 Bg 113 113 0.00      
65 Bg 87 87 0.00      
66 Bu 3250 3250 126.10      
67 Bu 3182 3182 44.71      
68 Bu 3181 3181 332.54      
69 Bu 3173 3173 7.60      
70 Bu 3166 3166 2.81      
71 Bu 3162 3162 1.40      
72 Bu 1650 1650 5.70      
73 Bu 1644 1644 0.95      
74 Bu 1632 1632 0.47      
75 Bu 1624 1624 0.67      
76 Bu 1622 1622 0.01      
77 Bu 1561 1561 1.29      
78 Bu 1553 1553 2.22      
79 Bu 1515 1515 1.22      
80 Bu 1435 1435 2.32      
81 Bu 1340 1340 5.42      
82 Bu 1202 1202 2.48      
83 Bu 1139 1139 0.17      
84 Bu 1115 1115 0.32      
85 Bu 1055 1055 0.01      
86 Bu 966 966 2.44      
87 Bu 508 508 0.01      
88 Bu 424 424 0.15      
89 Bu 258 258 0.01      
90 Bu 55 55 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 70834.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 70834.2 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 CBS-Q
ABC
0.28153 0.00845 0.00833

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.766 0.000
C2 -0.000 -0.766 0.000
C3 -1.406 1.374 0.000
C4 1.406 -1.374 0.000
C5 -1.406 2.906 0.000
C6 1.406 -2.906 0.000
C7 -2.811 3.514 0.000
C8 2.811 -3.514 0.000
C9 -2.803 5.045 0.000
C10 2.803 -5.045 0.000
H11 0.548 1.126 0.872
H12 0.548 1.126 -0.872
H13 -0.548 -1.126 0.872
H14 -0.548 -1.126 -0.872
H15 -1.954 1.014 -0.872
H16 -1.954 1.014 0.872
H17 1.954 -1.014 -0.872
H18 1.954 -1.014 0.872
H19 -0.858 3.267 0.872
H20 -0.858 3.267 -0.872
H21 0.858 -3.267 0.872
H22 0.858 -3.267 -0.872
H23 -3.360 3.156 -0.872
H24 -3.360 3.156 0.872
H25 3.360 -3.156 -0.872
H26 3.360 -3.156 0.872
H27 -3.815 5.446 0.000
H28 -2.292 5.436 0.879
H29 -2.292 5.436 -0.879
H30 3.815 -5.446 0.000
H31 2.292 -5.436 0.879
H32 2.292 -5.436 -0.879

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24 H25 H26 H27 H28 H29 H30 H31 H32
C11.53181.53182.56022.56023.93133.93175.12085.11536.45141.09141.09142.15442.15442.15452.15452.78322.78322.78412.78414.21414.21414.21454.21455.23725.23726.03825.27575.27577.28996.66966.6696
C21.53182.56021.53183.93132.56025.12083.93176.45145.11532.15442.15441.09141.09142.78322.78322.15452.15454.21414.21412.78412.78415.23725.23724.21454.21457.28996.66966.66966.03825.27575.2757
C31.53182.56023.93131.53175.12042.56076.45593.92787.67552.15442.15442.78312.78311.09151.09154.21324.21322.15502.15505.23655.23652.78472.78476.63266.63264.73154.24924.24928.58897.79847.7984
C42.56021.53183.93135.12041.53176.45592.56077.67553.92782.78312.78312.15442.15444.21324.21321.09151.09155.23655.23652.15502.15506.63266.63262.78472.78478.58897.79847.79844.73154.24924.2492
C52.56023.93131.53175.12046.45551.53177.68112.55518.99562.78322.78324.21314.21312.15422.15425.23555.23551.09161.09166.63196.63192.15442.15447.75977.75973.50122.82122.82129.84929.16639.1663
C63.93132.56025.12041.53176.45557.68111.53178.99562.55514.21314.21312.78322.78325.23555.23552.15422.15426.63196.63191.09161.09167.75977.75972.15442.15449.84929.16639.16633.50122.82122.8212
C73.93175.12082.56076.45591.53177.68119.00091.530610.23624.21344.21345.23595.23592.78362.78366.63136.63132.15372.15377.75937.75931.09071.09079.12899.12892.17702.17582.175811.144410.340110.3401
C85.12083.93176.45592.56077.68111.53179.000910.23621.53065.23595.23594.21344.21346.63136.63132.78362.78367.75937.75932.15372.15379.12899.12891.09071.090711.144410.340110.34012.17702.17582.1758
C95.11536.45143.92787.67552.55518.99561.530610.236211.54245.22965.22966.62756.62754.21094.21097.75227.75222.77592.77599.12399.12392.15372.153710.295310.29531.08861.08931.089312.403911.686311.6863
C106.45145.11537.67553.92788.99562.555110.23621.530611.54246.62756.62755.22965.22967.75227.75224.21094.21099.12399.12392.77592.775910.295310.29532.15372.153712.403911.686311.68631.08861.08931.0893
H111.09142.15442.15442.78312.78324.21314.21345.23595.22966.62751.74452.50523.05273.05282.50523.09812.56022.56133.09904.40374.73674.73694.40405.41135.12256.20195.16145.45047.39096.78947.0116
H121.09142.15442.15442.78312.78324.21314.21345.23595.22966.62751.74453.05272.50522.50523.05282.56023.09813.09902.56134.73674.40374.40404.73695.12255.41136.20195.45045.16147.39097.01166.7894
H132.15441.09142.78312.15444.21312.78325.23594.21346.62755.22962.50523.05271.74453.09812.56023.05282.50524.40374.73672.56133.09905.41135.12254.73694.40407.39096.78947.01166.20195.16145.4504
H142.15441.09142.78312.15444.21312.78325.23594.21346.62755.22963.05272.50521.74452.56023.09812.50523.05284.73674.40373.09902.56135.12255.41134.40404.73697.39097.01166.78946.20195.45045.1614
H152.15452.78321.09154.21322.15425.23552.78366.63134.21097.75223.05282.50523.09812.56021.74464.40294.73593.05312.50565.41055.12152.56223.09976.75466.97624.88574.76814.43498.70487.91777.7216
H162.15452.78321.09154.21322.15425.23552.78366.63134.21097.75222.50523.05282.56023.09811.74464.73594.40292.50563.05315.12155.41053.09972.56226.97626.75464.88574.43494.76818.70487.72167.9177
H172.78322.15454.21321.09155.23552.15426.63132.78367.75224.21093.09812.56023.05282.50524.40294.73591.74465.41055.12153.05312.50566.75466.97622.56223.09978.70487.91777.72164.88574.76814.4349
H182.78322.15454.21321.09155.23552.15426.63132.78367.75224.21092.56023.09812.50523.05284.73594.40291.74465.12155.41052.50563.05316.97626.75463.09972.56228.70487.72167.91774.88574.43494.7681
H192.78414.21412.15505.23651.09166.63192.15377.75932.77599.12392.56133.09904.40374.73673.05312.50565.41055.12151.74466.75506.97673.05202.50447.87937.68383.77552.60013.13489.92539.25499.4191
H202.78414.21412.15505.23651.09166.63192.15377.75932.77599.12393.09902.56134.73674.40372.50563.05315.12155.41051.74466.97676.75502.50443.05207.68387.87933.77553.13482.60019.92539.41919.2549
H214.21412.78415.23652.15506.63191.09167.75932.15379.12392.77594.40374.73672.56133.09905.41055.12153.05312.50566.75506.97671.74467.87937.68383.05202.50449.92539.25499.41913.77552.60013.1348
H224.21412.78415.23652.15506.63191.09167.75932.15379.12392.77594.73674.40373.09902.56135.12155.41052.50563.05316.97676.75501.74467.68387.87932.50443.05209.92539.41919.25493.77553.13482.6001
H234.21455.23722.78476.63262.15447.75971.09079.12892.153710.29534.73694.40405.41135.12252.56223.09976.75466.97623.05202.50447.87937.68381.74419.21929.38272.49263.06662.517511.235410.431810.2838
H244.21455.23722.78476.63262.15447.75971.09079.12892.153710.29534.40404.73695.12255.41133.09972.56226.97626.75462.50443.05207.68387.87931.74419.38279.21922.49262.51753.066611.235410.283810.4318
H255.23724.21456.63262.78477.75972.15449.12891.090710.29532.15375.41135.12254.73694.40406.75466.97622.56223.09977.87937.68383.05202.50449.21929.38271.744111.235410.431810.28382.49263.06662.5175
H265.23724.21456.63262.78477.75972.15449.12891.090710.29532.15375.12255.41134.40404.73696.97626.75463.09972.56227.68387.87932.50443.05209.38279.21921.744111.235410.283810.43182.49262.51753.0666
H276.03827.28994.73158.58893.50129.84922.177011.14441.088612.40396.20196.20197.39097.39094.88574.88578.70488.70483.77553.77559.92539.92532.49262.492611.235411.23541.75851.758513.298812.509212.5092
H285.27576.66964.24927.79842.82129.16632.175810.34011.089311.68635.16145.45046.78947.01164.76814.43497.91777.72162.60013.13489.25499.41913.06662.517510.431810.28381.75851.757912.509211.798111.9284
H295.27576.66964.24927.79842.82129.16632.175810.34011.089311.68635.45045.16147.01166.78944.43494.76817.72167.91773.13482.60019.41919.25492.51753.066610.283810.43181.75851.757912.509211.928411.7981
H307.28996.03828.58894.73159.84923.501211.14442.177012.40391.08867.39097.39096.20196.20198.70488.70484.88574.88579.92539.92533.77553.775511.235411.23542.49262.492613.298812.509212.50921.75851.7585
H316.66965.27577.79844.24929.16632.821210.34012.175811.68631.08936.78947.01165.16145.45047.91777.72164.76814.43499.25499.41912.60013.134810.431810.28383.06662.517512.509211.798111.92841.75851.7579
H326.66965.27577.79844.24929.16632.821210.34012.175811.68631.08937.01166.78945.45045.16147.72167.91774.43494.76819.41919.25493.13482.600110.283810.43182.51753.066612.509211.928411.79811.75851.7579

picture of Decane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.372 C1 C2 H13 109.277
C1 C2 H14 109.277 C1 C3 C5 113.384
C1 C3 H15 109.279 C1 C3 H16 109.279
C2 C1 C3 113.372 C2 C1 H11 109.277
C2 C1 H12 109.277 C2 C4 C6 113.384
C2 C4 H17 109.279 C2 C4 H18 109.279
C3 C1 H11 109.277 C3 C1 H12 109.277
C3 C5 C7 113.417 C3 C5 H19 109.324
C3 C5 H20 109.324 C4 C2 H13 109.277
C4 C2 H14 109.277 C4 C6 C8 113.417
C4 C6 H21 109.324 C4 C6 H22 109.324
C5 C3 H15 109.268 C5 C3 H16 109.268
C5 C7 C9 113.101 C5 C7 H23 109.320
C5 C7 H24 109.320 C6 C4 H17 109.268
C6 C4 H18 109.268 C6 C8 C10 113.101
C6 C8 H25 109.320 C6 C8 H26 109.320
C7 C5 H19 109.212 C7 C5 H20 109.212
C7 C9 H27 111.320 C7 C9 H28 111.187
C7 C9 H29 111.187 C8 C6 H21 109.212
C8 C6 H22 109.212 C8 C10 H30 111.320
C8 C10 H31 111.187 C8 C10 H32 111.187
C9 C7 H23 109.348 C9 C7 H24 109.348
C10 C8 H25 109.348 C10 C8 H26 109.348
H11 C1 H12 106.105 H13 C2 H14 106.105
H15 C3 H16 106.104 H17 C4 H18 106.104
H19 C5 H20 106.091 H21 C6 H22 106.091
H23 C7 H24 106.169 H25 C8 H26 106.169
H27 C9 H28 107.690 H27 C9 H29 107.690
H28 C9 H29 107.586 H30 C10 H31 107.690
H30 C10 H32 107.690 H31 C10 H32 107.586
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability