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All results from a given calculation for C9H20 (Nonane)

using model chemistry: HSEh1PBE/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 HSEh1PBE/STO-3G
 hartrees
Energy at 0K-350.455814
Energy at 298.15K-350.477002
HF Energy-350.455814
Nuclear repulsion energy441.284267
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 HSEh1PBE/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 3533 3120 2.45      
2 A1 3393 2996 29.54      
3 A1 3390 2993 0.40      
4 A1 3383 2988 0.08      
5 A1 3378 2983 0.01      
6 A1 3358 2965 1.46      
7 A1 1715 1514 7.04      
8 A1 1710 1510 0.09      
9 A1 1696 1498 0.04      
10 A1 1683 1486 0.04      
11 A1 1680 1484 0.02      
12 A1 1593 1407 0.83      
13 A1 1574 1390 0.02      
14 A1 1513 1336 0.06      
15 A1 1411 1246 0.19      
16 A1 1261 1114 1.36      
17 A1 1182 1044 0.12      
18 A1 1152 1018 0.01      
19 A1 1135 1002 0.81      
20 A1 995 879 2.08      
21 A1 517 457 0.11      
22 A1 304 268 0.14      
23 A1 253 223 0.02      
24 A1 65 57 0.03      
25 A2 3534 3121 0.00      
26 A2 3506 3096 0.00      
27 A2 3494 3086 0.00      
28 A2 3484 3077 0.00      
29 A2 1701 1502 0.00      
30 A2 1457 1287 0.00      
31 A2 1448 1278 0.00      
32 A2 1429 1262 0.00      
33 A2 1356 1197 0.00      
34 A2 1148 1014 0.00      
35 A2 995 879 0.00      
36 A2 850 751 0.00      
37 A2 789 697 0.00      
38 A2 238 210 0.00      
39 A2 163 144 0.00      
40 A2 99 87 0.00      
41 A2 69 61 0.00      
42 B1 3534 3121 6.42      
43 B1 3510 3099 18.16      
44 B1 3500 3091 0.92      
45 B1 3489 3081 0.09      
46 B1 3481 3074 0.01      
47 B1 1701 1502 7.86      
48 B1 1455 1285 0.05      
49 B1 1449 1279 0.04      
50 B1 1396 1232 0.13      
51 B1 1328 1173 0.31      
52 B1 1077 951 0.89      
53 B1 916 809 1.64      
54 B1 808 714 2.93      
55 B1 784 692 16.83      
56 B1 238 210 0.00      
57 B1 155 137 0.00      
58 B1 122 107 0.00      
59 B1 43 38 0.00      
60 B2 3533 3120 1.05      
61 B2 3392 2995 0.00      
62 B2 3386 2991 0.00      
63 B2 3380 2985 0.00      
64 B2 3358 2965 4.06      
65 B2 1714 1513 0.33      
66 B2 1704 1505 0.20      
67 B2 1689 1491 0.26      
68 B2 1680 1484 0.47      
69 B2 1593 1407 0.13      
70 B2 1584 1399 0.13      
71 B2 1551 1370 1.34      
72 B2 1464 1293 3.20      
73 B2 1359 1200 10.37      
74 B2 1221 1078 3.02      
75 B2 1177 1040 0.01      
76 B2 1176 1038 0.00      
77 B2 1113 983 0.02      
78 B2 997 881 3.38      
79 B2 477 421 0.08      
80 B2 414 366 0.06      
81 B2 167 148 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 67371.4 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 59495.7 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 HSEh1PBE/STO-3G
ABC
0.30493 0.01139 0.01119

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.373
C2 0.000 1.286 -0.489
C3 0.000 -1.286 -0.489
C4 0.000 2.573 0.373
C5 0.000 -2.573 0.373
C6 0.000 3.860 -0.489
C7 0.000 -3.860 -0.489
C8 0.000 5.141 0.372
C9 0.000 -5.141 0.372
H10 0.886 0.000 1.027
H11 -0.886 0.000 1.027
H12 0.886 1.287 -1.144
H13 -0.886 1.287 -1.144
H14 -0.886 -1.287 -1.144
H15 0.886 -1.287 -1.144
H16 0.886 2.573 1.027
H17 -0.886 2.573 1.027
H18 -0.886 -2.573 1.027
H19 0.886 -2.573 1.027
H20 -0.886 3.858 -1.143
H21 0.886 3.858 -1.143
H22 0.886 -3.858 -1.143
H23 -0.886 -3.858 -1.143
H24 0.000 6.037 -0.263
H25 -0.889 5.176 1.016
H26 0.889 5.176 1.016
H27 0.000 -6.037 -0.263
H28 0.889 -5.176 1.016
H29 -0.889 -5.176 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
C11.54871.54872.57262.57263.95463.95465.14155.14151.10121.10122.17702.17702.17702.17702.79872.79872.79872.79874.23824.23824.23824.23826.07005.29115.29116.07005.29115.2911
C21.54872.57301.54863.95432.57315.14613.95016.48552.17692.17691.10121.10122.79882.79882.17712.17714.24034.24032.79682.79685.26055.26054.75554.26444.26447.32666.69496.6949
C31.54872.57303.95431.54865.14612.57316.48553.95012.17692.17692.79882.79881.10121.10124.24034.24032.17712.17715.26055.26052.79682.79687.32666.69496.69494.75554.26444.2644
C42.57261.54863.95435.14531.54896.48972.56887.71412.79832.79832.17692.17694.24014.24011.10121.10125.26205.26202.17572.17576.66566.66563.52202.82512.82518.63287.82607.8260
C52.57263.95431.54865.14536.48971.54897.71412.56882.79832.79834.24014.24012.17692.17695.26205.26201.10121.10126.66566.66562.17572.17578.63287.82607.82603.52202.82512.8251
C63.95462.57315.14611.54896.48977.71921.54419.04224.24014.24012.79892.79895.26285.26282.17682.17686.66786.66781.10111.10117.79547.79542.18872.18782.18789.89889.20319.2031
C73.95465.14612.57316.48971.54897.71929.04221.54414.24014.24015.26285.26282.79892.79896.66786.66782.17682.17687.79547.79541.10111.10119.89889.20319.20312.18872.18782.1878
C85.14153.95016.48552.56887.71411.54419.042210.28295.25815.25814.23594.23596.66366.66362.79482.79487.79267.79262.17452.17459.16869.16861.09791.09791.097911.196210.375810.3758
C95.14156.48553.95017.71412.56889.04221.544110.28295.25815.25816.66366.66364.23594.23597.79267.79262.79482.79489.16869.16862.17452.174511.196210.375810.37581.09791.09791.0979
H101.10122.17692.17692.79832.79834.24014.24015.25815.25811.77162.52313.08303.08302.52312.57293.12383.12382.57294.76734.42594.42594.76736.23625.47205.17616.23625.17615.4720
H111.10122.17692.17692.79832.79834.24014.24015.25815.25811.77163.08302.52312.52313.08303.12382.57292.57293.12384.42594.76734.76734.42596.23625.17615.47206.23625.47205.1761
H122.17701.10122.79882.17694.24012.79895.26284.23596.66362.52313.08301.77173.12422.57322.52333.08314.76944.42813.12222.57105.14425.44074.91144.78964.44877.42906.81397.0413
H132.17701.10122.79882.17694.24012.79895.26284.23596.66363.08302.52311.77172.57323.12423.08312.52334.42814.76942.57103.12225.44075.14424.91144.44874.78967.42907.04136.8139
H142.17702.79881.10124.24012.17695.26282.79896.66364.23593.08302.52313.12422.57321.77174.76944.42812.52333.08315.14425.44073.12222.57107.42906.81397.04134.91144.78964.4487
H152.17702.79881.10124.24012.17695.26282.79896.66364.23592.52313.08302.57323.12421.77174.42814.76943.08312.52335.44075.14422.57103.12227.42907.04136.81394.91144.44874.7896
H162.79872.17714.24031.10125.26202.17686.66782.79487.79262.57293.12382.52333.08314.76944.42811.77165.44225.14583.08192.52196.78687.01423.80103.15072.60338.75077.74907.9497
H172.79872.17714.24031.10125.26202.17686.66782.79487.79263.12382.57293.08312.52334.42814.76941.77165.14585.44222.52193.08197.01426.78683.80102.60333.15078.75077.94977.7490
H182.79874.24032.17715.26201.10126.66782.17687.79262.79483.12382.57294.76944.42812.52333.08315.44225.14581.77166.78687.01423.08192.52198.75077.74907.94973.80103.15072.6033
H192.79874.24032.17715.26201.10126.66782.17687.79262.79482.57293.12384.42814.76943.08312.52335.14585.44221.77167.01426.78682.52193.08198.75077.94977.74903.80102.60333.1507
H204.23822.79685.26052.17576.66561.10117.79542.17459.16864.76734.42593.12222.57105.14425.44073.08192.52196.78687.01421.77157.91597.71522.51132.52933.08989.97279.45609.2880
H214.23822.79685.26052.17576.66561.10117.79542.17459.16864.42594.76732.57103.12225.44075.14422.52193.08197.01426.78681.77157.71527.91592.51133.08982.52939.97279.28809.4560
H224.23825.26052.79686.66562.17577.79541.10119.16862.17454.42594.76735.14425.44073.12222.57106.78687.01423.08192.52197.91597.71521.77159.97279.45609.28802.51132.52933.0898
H234.23825.26052.79686.66562.17577.79541.10119.16862.17454.76734.42595.44075.14422.57103.12227.01426.78682.52193.08197.71527.91591.77159.97279.28809.45602.51133.08982.5293
H246.07004.75557.32663.52208.63282.18879.89881.097911.19626.23626.23624.91144.91147.42907.42903.80103.80108.75078.75072.51132.51139.97279.97271.77941.779412.073311.320411.3204
H255.29114.26446.69492.82517.82602.18789.20311.097910.37585.47205.17614.78964.44876.81397.04133.15072.60337.74907.94972.52933.08989.45609.28801.77941.777911.320410.503810.3523
H265.29114.26446.69492.82517.82602.18789.20311.097910.37585.17615.47204.44874.78967.04136.81392.60333.15077.94977.74903.08982.52939.28809.45601.77941.777911.320410.352310.5038
H276.07007.32664.75558.63283.52209.89882.188711.19621.09796.23626.23627.42907.42904.91144.91148.75078.75073.80103.80109.97279.97272.51132.511312.073311.320411.32041.77941.7794
H285.29116.69494.26447.82602.82519.20312.187810.37581.09795.17615.47206.81397.04134.78964.44877.74907.94973.15072.60339.45609.28802.52933.089811.320410.503810.35231.77941.7779
H295.29116.69494.26447.82602.82519.20312.187810.37581.09795.47205.17617.04136.81394.44874.78967.94977.74902.60333.15079.28809.45603.08982.529311.320410.352310.50381.77941.7779

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.324 C1 C2 H12 109.317
C1 C2 H13 109.317 C1 C3 C5 112.324
C1 C3 H14 109.317 C1 C3 H15 109.317
C2 C1 C3 112.343 C2 C1 H10 109.312
C2 C1 H11 109.312 C2 C4 C6 112.347
C2 C4 H16 109.335 C2 C4 H17 109.335
C3 C1 H10 109.312 C3 C1 H11 109.312
C3 C5 C7 112.347 C3 C5 H18 109.335
C3 C5 H19 109.335 C4 C2 H12 109.316
C4 C2 H13 109.316 C4 C6 C8 112.307
C4 C6 H20 109.209 C4 C6 H21 109.209
C5 C3 H14 109.316 C5 C3 H15 109.316
C5 C7 C9 112.307 C5 C7 H22 109.209
C5 C7 H23 109.209 C6 C4 H16 109.289
C6 C4 H17 109.289 C6 C8 H24 110.736
C6 C8 H25 110.667 C6 C8 H26 110.667
C7 C5 H14 95.926 C7 C5 H15 95.926
C7 C9 H27 110.736 C7 C9 H28 110.667
C7 C9 H29 110.667 C8 C6 H20 109.437
C8 C6 H21 109.437 C9 C7 H22 109.437
C9 C7 H23 109.437 H10 C1 H11 107.111
H12 C2 H13 107.112 H14 C3 H15 107.112
H16 C4 H17 107.107 H18 C5 H19 107.107
H20 C6 H21 107.104 H22 C7 H23 107.104
H24 C8 H25 108.270 H24 C8 H26 108.270
H25 C8 H26 108.135 H27 C9 H28 108.270
H27 C9 H29 108.270 H28 C9 H29 108.135
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.139      
2 C -0.139      
3 C -0.139      
4 C -0.139      
5 C -0.139      
6 C -0.137      
7 C -0.137      
8 C -0.232      
9 C -0.232      
10 H 0.070      
11 H 0.070      
12 H 0.070      
13 H 0.070      
14 H 0.070      
15 H 0.070      
16 H 0.070      
17 H 0.070      
18 H 0.070      
19 H 0.070      
20 H 0.071      
21 H 0.071      
22 H 0.071      
23 H 0.071      
24 H 0.076      
25 H 0.075      
26 H 0.075      
27 H 0.076      
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 -0.019 0.019
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -56.204 0.000 0.000
y 0.000 -58.127 0.000
z 0.000 0.000 -57.112
Traceless
 xyz
x 1.416 0.000 0.000
y 0.000 -1.469 0.000
z 0.000 0.000 0.053
Polar
3z2-r20.107
x2-y21.923
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.584 0.000 0.000
y 0.000 9.038 0.000
z 0.000 0.000 6.619


<r2> (average value of r2) Å2
<r2> 948.730
(<r2>)1/2 30.801