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All results from a given calculation for C9H20 (Nonane)

using model chemistry: B3LYP/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-62.836431
Energy at 298.15K-62.857928
HF Energy-62.836431
Nuclear repulsion energy251.866633
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 B3LYP/CEP-121G
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 3062 2984 89.63      
2 A1 2976 2901 0.34      
3 A1 2974 2898 361.22      
4 A1 2965 2890 2.01      
5 A1 2960 2885 0.40      
6 A1 2955 2880 1.69      
7 A1 1540 1501 16.31      
8 A1 1530 1491 2.22      
9 A1 1518 1479 0.33      
10 A1 1513 1474 0.00      
11 A1 1510 1472 0.00      
12 A1 1429 1393 4.17      
13 A1 1396 1360 0.63      
14 A1 1370 1335 0.13      
15 A1 1298 1264 0.01      
16 A1 1149 1120 1.06      
17 A1 1076 1049 0.54      
18 A1 1033 1006 0.37      
19 A1 1014 988 0.32      
20 A1 889 866 1.11      
21 A1 489 477 0.02      
22 A1 285 278 0.02      
23 A1 235 229 0.00      
24 A1 61 59 0.00      
25 A2 3061 2983 0.00      
26 A2 3027 2950 0.00      
27 A2 3002 2925 0.00      
28 A2 2985 2909 0.00      
29 A2 1520 1482 0.00      
30 A2 1337 1303 0.00      
31 A2 1320 1286 0.00      
32 A2 1304 1270 0.00      
33 A2 1233 1202 0.00      
34 A2 1046 1019 0.00      
35 A2 915 892 0.00      
36 A2 787 767 0.00      
37 A2 738 720 0.00      
38 A2 229 223 0.00      
39 A2 152 148 0.00      
40 A2 96 93 0.00      
41 A2 65 64 0.00      
42 B1 3062 2984 280.63      
43 B1 3039 2961 186.58      
44 B1 3014 2937 4.21      
45 B1 2991 2915 0.00      
46 B1 2984 2908 0.01      
47 B1 1520 1482 16.29      
48 B1 1333 1299 0.05      
49 B1 1325 1291 0.81      
50 B1 1269 1237 0.03      
51 B1 1212 1181 0.03      
52 B1 986 961 0.46      
53 B1 845 823 0.98      
54 B1 752 733 1.70      
55 B1 735 716 7.15      
56 B1 229 223 0.00      
57 B1 148 144 0.00      
58 B1 111 108 0.00      
59 B1 42 41 0.00      
60 B2 3062 2984 54.83      
61 B2 2976 2900 62.03      
62 B2 2971 2895 11.66      
63 B2 2959 2884 2.04      
64 B2 2956 2880 0.00      
65 B2 1536 1497 0.64      
66 B2 1523 1484 1.90      
67 B2 1514 1475 1.21      
68 B2 1510 1471 0.00      
69 B2 1429 1392 4.20      
70 B2 1393 1358 0.03      
71 B2 1390 1354 2.05      
72 B2 1337 1303 1.13      
73 B2 1254 1222 0.15      
74 B2 1109 1080 8.13      
75 B2 1074 1047 0.07      
76 B2 1062 1035 0.01      
77 B2 986 961 0.24      
78 B2 895 872 2.98      
79 B2 448 436 0.12      
80 B2 390 380 0.07      
81 B2 157 153 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 59784.5 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 58260.0 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 B3LYP/CEP-121G
ABC
0.30631 0.01119 0.01100

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.365
C2 0.000 1.299 -0.487
C3 0.000 -1.299 -0.487
C4 0.000 2.596 0.366
C5 0.000 -2.596 0.366
C6 0.000 3.896 -0.485
C7 0.000 -3.896 -0.485
C8 0.000 5.186 0.376
C9 0.000 -5.186 0.376
H10 0.882 0.000 1.027
H11 -0.882 0.000 1.027
H12 0.882 1.299 -1.149
H13 -0.882 1.299 -1.149
H14 -0.882 -1.299 -1.149
H15 0.882 -1.299 -1.149
H16 0.882 2.597 1.028
H17 -0.882 2.597 1.028
H18 -0.882 -2.597 1.028
H19 0.882 -2.597 1.028
H20 -0.882 3.896 -1.146
H21 0.882 3.896 -1.146
H22 0.882 -3.896 -1.146
H23 -0.882 -3.896 -1.146
H24 0.000 6.087 -0.253
H25 -0.888 5.228 1.024
H26 0.888 5.228 1.024
H27 0.000 -6.087 -0.253
H28 0.888 -5.228 1.024
H29 -0.888 -5.228 1.024

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
C11.55301.55302.59642.59643.98733.98735.18585.18581.10311.10312.18102.18102.18102.18102.82192.82192.82192.82194.27054.27054.27054.27056.11815.34385.34386.11815.34385.3438
C21.55302.59701.55283.98712.59725.19423.98196.54142.18092.18091.10311.10312.82182.82182.18152.18154.27194.27192.82092.82095.30965.30964.79394.30264.30267.38896.75786.7578
C31.55302.59703.98711.55285.19422.59726.54143.98192.18092.18092.82182.82181.10311.10314.27194.27192.18152.18155.30965.30962.82092.82097.38896.75786.75784.79394.30264.3026
C42.59641.55283.98715.19281.55296.54762.58947.78222.82082.82082.18082.18084.27134.27131.10321.10325.30945.30942.17972.17976.72396.72393.54482.85442.85448.70527.90227.9022
C52.59643.98711.55285.19286.54761.55297.78222.58942.82082.82084.27134.27132.18082.18085.30945.30941.10321.10326.72396.72392.17972.17978.70527.90227.90223.54482.85442.8544
C63.98732.59725.19421.55296.54767.79141.55089.12224.27094.27092.82202.82205.31055.31052.18012.18016.72496.72491.10221.10227.86907.86902.20322.19982.19989.98519.29039.2903
C73.98735.19422.59726.54761.55297.79149.12221.55084.27094.27095.31055.31052.82202.82206.72496.72492.18012.18017.86907.86901.10221.10229.98519.29039.29032.20322.19982.1998
C85.18583.98196.54142.58947.78221.55089.122210.37165.30055.30054.26754.26756.71966.71962.81152.81157.85997.85992.18132.18139.25039.25031.09891.09971.099711.290110.471810.4718
C95.18586.54143.98197.78222.58949.12221.550810.37165.30055.30056.71966.71964.26754.26757.85997.85992.81152.81159.25039.25032.18132.181311.290110.471810.47181.09891.09971.0997
H101.10312.18092.18092.82082.82084.27094.27095.30055.30051.76462.53393.08793.08792.53392.59723.14003.14002.59724.79704.46084.46084.79706.28225.51975.22826.28225.22825.5197
H111.10312.18092.18092.82082.82084.27094.27095.30055.30051.76463.08792.53392.53393.08793.14002.59722.59723.14004.46084.79704.79704.46086.28225.22825.51976.28225.51975.2282
H122.18101.10312.82182.18084.27132.82205.31054.26756.71962.53393.08791.76483.14032.59752.53443.08834.79904.46273.13952.59705.19455.48594.95034.82634.49007.49176.87907.1031
H132.18101.10312.82182.18084.27132.82205.31054.26756.71963.08792.53391.76482.59753.14033.08832.53444.46274.79902.59703.13955.48595.19454.95034.49004.82637.49177.10316.8790
H142.18102.82181.10314.27132.18085.31052.82206.71964.26753.08792.53393.14032.59751.76484.79904.46272.53443.08835.19455.48593.13952.59707.49176.87907.10314.95034.82634.4900
H152.18102.82181.10314.27132.18085.31052.82206.71964.26752.53393.08792.59753.14031.76484.46274.79903.08832.53445.48595.19452.59703.13957.49177.10316.87904.95034.49004.8263
H162.82192.18154.27191.10325.30942.18016.72492.81157.85992.59723.14002.53443.08834.79904.46271.76485.48605.19443.08612.53226.84717.07083.82063.17102.63118.82217.82548.0231
H172.82192.18154.27191.10325.30942.18016.72492.81157.85993.14002.59723.08832.53444.46274.79901.76485.19445.48602.53223.08617.07086.84713.82062.63113.17108.82218.02317.8254
H182.82194.27192.18155.30941.10326.72492.18017.85992.81153.14002.59724.79904.46272.53443.08835.48605.19441.76486.84717.07083.08612.53228.82217.82548.02313.82063.17102.6311
H192.82194.27192.18155.30941.10326.72492.18017.85992.81152.59723.14004.46274.79903.08832.53445.19445.48601.76487.07086.84712.53223.08618.82218.02317.82543.82062.63113.1710
H204.27052.82095.30962.17976.72391.10227.86902.18139.25034.79704.46083.13952.59705.19455.48593.08612.53226.84717.07081.76367.98857.79142.52492.54623.100710.06109.54389.3784
H214.27052.82095.30962.17976.72391.10227.86902.18139.25034.46084.79702.59703.13955.48595.19452.53223.08617.07086.84711.76367.79147.98852.52493.10072.546210.06109.37849.5438
H224.27055.30962.82096.72392.17977.86901.10229.25032.18134.46084.79705.19455.48593.13952.59706.84717.07083.08612.53227.98857.79141.763610.06109.54389.37842.52492.54623.1007
H234.27055.30962.82096.72392.17977.86901.10229.25032.18134.79704.46085.48595.19452.59703.13957.07086.84712.53223.08617.79147.98851.763610.06109.37849.54382.52493.10072.5462
H246.11814.79397.38893.54488.70522.20329.98511.098911.29016.28226.28224.95034.95037.49177.49173.82063.82068.82218.82212.52492.524910.061010.06101.77641.776412.173511.421311.4213
H255.34384.30266.75782.85447.90222.19989.29031.099710.47185.51975.22824.82634.49006.87907.10313.17102.63117.82548.02312.54623.10079.54389.37841.77641.775311.421310.606110.4565
H265.34384.30266.75782.85447.90222.19989.29031.099710.47185.22825.51974.49004.82637.10316.87902.63113.17108.02317.82543.10072.54629.37849.54381.77641.775311.421310.456510.6061
H276.11817.38894.79398.70523.54489.98512.203211.29011.09896.28226.28227.49177.49174.95034.95038.82218.82213.82063.820610.061010.06102.52492.524912.173511.421311.42131.77641.7764
H285.34386.75784.30267.90222.85449.29032.199810.47181.09975.22825.51976.87907.10314.82634.49007.82548.02313.17102.63119.54389.37842.54623.100711.421310.606110.45651.77641.7753
H295.34386.75784.30267.90222.85449.29032.199810.47181.09975.51975.22827.10316.87904.49004.82638.02317.82542.63113.17109.37849.54383.10072.546211.421310.456510.60611.77641.7753

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.436 C1 C2 H12 109.230
C1 C2 H13 109.230 C1 C3 C5 113.436
C1 C3 H14 109.230 C1 C3 H15 109.230
C2 C1 C3 113.470 C2 C1 H10 109.220
C2 C1 H11 109.220 C2 C4 C6 113.493
C2 C4 H16 109.275 C2 C4 H17 109.275
C3 C1 H10 109.220 C3 C1 H11 109.220
C3 C5 C7 113.493 C3 C5 H18 109.275
C3 C5 H19 109.275 C4 C2 H12 109.224
C4 C2 H13 109.224 C4 C6 C8 113.084
C4 C6 H20 109.183 C4 C6 H21 109.183
C5 C3 H14 109.224 C5 C3 H15 109.224
C5 C7 C9 113.084 C5 C7 H22 109.183
C5 C7 H23 109.183 C6 C4 H16 109.154
C6 C4 H17 109.154 C6 C8 H24 111.363
C6 C8 H25 111.040 C6 C8 H26 111.040
C7 C5 H14 96.748 C7 C5 H15 96.748
C7 C9 H27 111.363 C7 C9 H28 111.040
C7 C9 H29 111.040 C8 C6 H20 109.447
C8 C6 H21 109.447 C9 C7 H22 109.447
C9 C7 H23 109.447 H10 C1 H11 106.237
H12 C2 H13 106.247 H14 C3 H15 106.247
H16 C4 H17 106.237 H18 C5 H19 106.237
H20 C6 H21 106.270 H22 C7 H23 106.270
H24 C8 H25 107.798 H24 C8 H26 107.798
H25 C8 H26 107.635 H27 C9 H28 107.798
H27 C9 H29 107.798 H28 C9 H29 107.635
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.232      
2 C -0.227      
3 C -0.227      
4 C -0.230      
5 C -0.230      
6 C -0.191      
7 C -0.191      
8 C -0.472      
9 C -0.472      
10 H 0.115      
11 H 0.115      
12 H 0.114      
13 H 0.114      
14 H 0.114      
15 H 0.114      
16 H 0.114      
17 H 0.114      
18 H 0.114      
19 H 0.114      
20 H 0.122      
21 H 0.122      
22 H 0.122      
23 H 0.122      
24 H 0.144      
25 H 0.139      
26 H 0.139      
27 H 0.144      
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 -0.066 0.066
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -61.295 0.000 0.000
y 0.000 -64.008 0.000
z 0.000 0.000 -63.474
Traceless
 xyz
x 2.446 0.000 0.000
y 0.000 -1.624 0.000
z 0.000 0.000 -0.822
Polar
3z2-r2-1.644
x2-y22.713
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 13.999 0.000 0.000
y 0.000 19.959 0.000
z 0.000 0.000 14.558


<r2> (average value of r2) Å2
<r2> 762.886
(<r2>)1/2 27.620