return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C9H20 (Nonane)

using model chemistry: PBEPBE/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 PBEPBE/3-21G
 hartrees
Energy at 0K-352.584375
Energy at 298.15K-352.605923
HF Energy-352.584375
Nuclear repulsion energy440.765685
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 PBEPBE/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 3052 3024 39.05      
2 A1 2977 2950 94.02      
3 A1 2974 2947 81.36      
4 A1 2968 2941 3.99      
5 A1 2957 2930 1.08      
6 A1 2955 2928 0.00      
7 A1 1526 1512 15.78      
8 A1 1519 1505 2.84      
9 A1 1506 1492 0.32      
10 A1 1498 1484 0.00      
11 A1 1493 1480 0.03      
12 A1 1412 1399 5.42      
13 A1 1358 1346 0.78      
14 A1 1349 1336 0.48      
15 A1 1285 1273 0.01      
16 A1 1133 1123 1.65      
17 A1 1047 1037 0.41      
18 A1 1009 1000 0.47      
19 A1 998 989 0.48      
20 A1 881 873 1.57      
21 A1 491 487 0.09      
22 A1 286 283 0.08      
23 A1 237 235 0.01      
24 A1 61 60 0.01      
25 A2 3051 3023 0.00      
26 A2 3022 2994 0.00      
27 A2 3000 2972 0.00      
28 A2 2982 2955 0.00      
29 A2 1520 1507 0.00      
30 A2 1343 1331 0.00      
31 A2 1324 1312 0.00      
32 A2 1308 1296 0.00      
33 A2 1224 1213 0.00      
34 A2 1061 1052 0.00      
35 A2 915 907 0.00      
36 A2 781 774 0.00      
37 A2 733 726 0.00      
38 A2 246 243 0.00      
39 A2 169 168 0.00      
40 A2 103 103 0.00      
41 A2 78 77 0.00      
42 B1 3051 3024 129.88      
43 B1 3031 3004 87.10      
44 B1 3011 2984 1.65      
45 B1 2989 2962 0.02      
46 B1 2979 2952 0.01      
47 B1 1520 1507 18.57      
48 B1 1338 1326 0.10      
49 B1 1331 1319 0.69      
50 B1 1269 1257 0.04      
51 B1 1192 1181 0.38      
52 B1 993 983 1.30      
53 B1 841 833 2.02      
54 B1 746 739 2.95      
55 B1 731 724 13.17      
56 B1 245 243 0.00      
57 B1 161 160 0.00      
58 B1 127 126 0.00      
59 B1 47 47 0.00      
60 B2 3052 3024 29.16      
61 B2 2977 2950 37.83      
62 B2 2973 2946 2.26      
63 B2 2961 2934 0.05      
64 B2 2954 2928 0.00      
65 B2 1526 1512 2.72      
66 B2 1513 1499 1.03      
67 B2 1499 1486 0.29      
68 B2 1493 1479 0.00      
69 B2 1412 1399 5.37      
70 B2 1361 1349 1.18      
71 B2 1349 1336 0.53      
72 B2 1322 1310 0.41      
73 B2 1243 1232 1.39      
74 B2 1097 1087 19.78      
75 B2 1043 1034 0.05      
76 B2 1034 1025 0.04      
77 B2 967 958 0.06      
78 B2 889 881 3.96      
79 B2 449 445 0.15      
80 B2 392 389 0.03      
81 B2 157 155 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 59547.0 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 59005.1 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 PBEPBE/3-21G
ABC
0.30237 0.01139 0.01119

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.364
C2 0.000 1.288 -0.493
C3 0.000 -1.288 -0.493
C4 0.000 2.574 0.366
C5 0.000 -2.574 0.366
C6 0.000 3.863 -0.489
C7 0.000 -3.863 -0.489
C8 0.000 5.139 0.384
C9 0.000 -5.139 0.384
H10 0.892 0.000 1.022
H11 -0.892 0.000 1.022
H12 0.892 1.288 -1.151
H13 -0.892 1.288 -1.151
H14 -0.892 -1.288 -1.151
H15 0.892 -1.288 -1.151
H16 0.892 2.574 1.024
H17 -0.892 2.574 1.024
H18 -0.892 -2.574 1.024
H19 0.892 -2.574 1.024
H20 -0.891 3.861 -1.147
H21 0.891 3.861 -1.147
H22 0.891 -3.861 -1.147
H23 -0.891 -3.861 -1.147
H24 0.000 6.051 -0.238
H25 -0.894 5.162 1.033
H26 0.894 5.162 1.033
H27 0.000 -6.051 -0.238
H28 0.894 -5.162 1.033
H29 -0.894 -5.162 1.033

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
C11.54671.54672.57402.57403.95653.95655.13905.13901.10861.10862.17952.17952.17952.17952.80302.80302.80302.80304.24044.24044.24044.24046.08135.28135.28136.08135.28135.2813
C21.54672.57511.54663.95582.57585.15093.95006.48602.17942.17941.10871.10872.80382.80382.17992.17994.24364.24362.80042.80045.26545.26544.77074.25904.25907.34346.68756.6875
C31.54672.57513.95581.54665.15092.57586.48603.95002.17942.17942.80382.80381.10871.10874.24364.24362.17992.17995.26545.26542.80042.80047.34346.68756.68754.77074.25904.2590
C42.57401.54663.95585.14801.54696.49392.56507.71302.80232.80232.17962.17964.24384.24381.10871.10875.26615.26612.17642.17646.66976.66973.52942.81822.81828.64657.81607.8160
C52.57403.95581.54665.14806.49391.54697.71302.56502.80232.80234.24384.24382.17962.17965.26615.26611.10871.10876.66976.66972.17642.17648.64657.81607.81603.52942.81822.8182
C63.95652.57585.15091.54696.49397.72671.54589.04454.24334.24332.80502.80505.26965.26962.17902.17906.67276.67271.10771.10777.80297.80292.20242.19162.19169.91809.19639.1963
C73.95655.15092.57586.49391.54697.72679.04451.54584.24334.24335.26965.26962.80502.80506.67276.67272.17902.17907.80297.80291.10771.10779.91809.19639.19632.20242.19162.1916
C85.13903.95006.48602.56507.71301.54589.044510.27785.25475.25474.24084.24086.66756.66752.79002.79007.79067.79062.18462.18469.17219.17211.10441.10531.105311.207610.359910.3599
C95.13906.48603.95007.71302.56509.04451.545810.27785.25475.25476.66756.66754.24084.24087.79067.79062.79002.79009.17219.17212.18462.184611.207610.359910.35991.10441.10531.1053
H101.10862.17942.17942.80232.80234.24334.24335.25475.25471.78412.52643.09293.09292.52642.57403.13183.13182.57404.77384.42834.42834.77386.24535.46235.16196.24535.16195.4623
H111.10862.17942.17942.80232.80234.24334.24335.25475.25471.78413.09292.52642.52643.09293.13182.57402.57403.13184.42834.77384.77384.42836.24535.16195.46236.24535.46235.1619
H122.17951.10872.80382.17964.24382.80505.26964.24086.66752.52643.09291.78423.13322.57562.52713.09344.77794.43233.13032.57275.14835.44844.93184.79284.44747.44946.80957.0399
H132.17951.10872.80382.17964.24382.80505.26964.24086.66753.09292.52641.78422.57563.13323.09342.52714.43234.77792.57273.13035.44845.14834.93184.44744.79287.44947.03996.8095
H142.17952.80381.10874.24382.17965.26962.80506.66754.24083.09292.52643.13322.57561.78424.77794.43232.52713.09345.14835.44843.13032.57277.44946.80957.03994.93184.79284.4474
H152.17952.80381.10874.24382.17965.26962.80506.66754.24082.52643.09292.57563.13321.78424.43234.77793.09342.52715.44845.14832.57273.13037.44947.03996.80954.93184.44744.7928
H162.80302.17994.24361.10875.26612.17906.67272.79007.79062.57403.13182.52713.09344.77794.43231.78385.44835.14803.09002.52376.79097.02113.80543.14452.58798.76287.73587.9394
H172.80302.17994.24361.10875.26612.17906.67272.79007.79063.13182.57403.09342.52714.43234.77791.78385.14805.44832.52373.09007.02116.79093.80542.58793.14458.76287.93947.7358
H182.80304.24362.17995.26611.10876.67272.17907.79062.79003.13182.57404.77794.43232.52713.09345.44835.14801.78386.79097.02113.09002.52378.76287.73587.93943.80543.14452.5879
H192.80304.24362.17995.26611.10876.67272.17907.79062.79002.57403.13184.43234.77793.09342.52715.14805.44831.78387.02116.79092.52373.09008.76287.93947.73583.80542.58793.1445
H204.24042.80045.26542.17646.66971.10777.80292.18469.17214.77384.42833.13032.57275.14835.44843.09002.52376.79097.02111.78227.92407.72102.53392.53893.10399.99349.45229.2820
H214.24042.80045.26542.17646.66971.10777.80292.18469.17214.42834.77382.57273.13035.44845.14832.52373.09007.02116.79091.78227.72107.92402.53393.10392.53899.99349.28209.4522
H224.24045.26542.80046.66972.17647.80291.10779.17212.18464.42834.77385.14835.44843.13032.57276.79097.02113.09002.52377.92407.72101.78229.99349.45229.28202.53392.53893.1039
H234.24045.26542.80046.66972.17647.80291.10779.17212.18464.77384.42835.44845.14832.57273.13037.02116.79092.52373.09007.72107.92401.78229.99349.28209.45222.53393.10392.5389
H246.08134.77077.34343.52948.64652.20249.91801.104411.20766.24536.24534.93184.93187.44947.44943.80543.80548.76288.76282.53392.53399.99349.99341.79081.790812.102911.320511.3205
H255.28134.25906.68752.81827.81602.19169.19631.105310.35995.46235.16194.79284.44746.80957.03993.14452.58797.73587.93942.53893.10399.45229.28201.79081.788911.320510.477510.3237
H265.28134.25906.68752.81827.81602.19169.19631.105310.35995.16195.46234.44744.79287.03996.80952.58793.14457.93947.73583.10392.53899.28209.45221.79081.788911.320510.323710.4775
H276.08137.34344.77078.64653.52949.91802.202411.20761.10446.24536.24537.44947.44944.93184.93188.76288.76283.80543.80549.99349.99342.53392.533912.102911.320511.32051.79081.7908
H285.28136.68754.25907.81602.81829.19632.191610.35991.10535.16195.46236.80957.03994.79284.44747.73587.93943.14452.58799.45229.28202.53893.103911.320510.477510.32371.79081.7889
H295.28136.68754.25907.81602.81829.19632.191610.35991.10535.46235.16197.03996.80954.44744.79287.93947.73582.58793.14459.28209.45223.10392.538911.320510.323710.47751.79081.7889

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.636 C1 C2 H12 109.219
C1 C2 H13 109.219 C1 C3 C5 112.636
C1 C3 H14 109.219 C1 C3 H15 109.219
C2 C1 C3 112.701 C2 C1 H10 109.209
C2 C1 H11 109.209 C2 C4 C6 112.748
C2 C4 H16 109.250 C2 C4 H17 109.250
C3 C1 H10 109.209 C3 C1 H11 109.209
C3 C5 C7 112.748 C3 C5 H18 109.250
C3 C5 H19 109.250 C4 C2 H12 109.230
C4 C2 H13 109.230 C4 C6 C8 112.068
C4 C6 H20 109.026 C4 C6 H21 109.026
C5 C3 H14 109.230 C5 C3 H15 109.230
C5 C7 C9 112.068 C5 C7 H22 109.026
C5 C7 H23 109.026 C6 C4 H16 109.161
C6 C4 H17 109.161 C6 C8 H24 111.323
C6 C8 H25 110.413 C6 C8 H26 110.413
C7 C5 H14 96.168 C7 C5 H15 96.168
C7 C9 H27 111.323 C7 C9 H28 110.413
C7 C9 H29 110.413 C8 C6 H20 109.734
C8 C6 H21 109.734 C9 C7 H22 109.734
C9 C7 H23 109.734 H10 C1 H11 107.149
H12 C2 H13 107.156 H14 C3 H15 107.156
H16 C4 H17 107.112 H18 C5 H19 107.112
H20 C6 H21 107.124 H22 C7 H23 107.124
H24 C8 H25 108.275 H24 C8 H26 108.275
H25 C8 H26 108.040 H27 C9 H28 108.275
H27 C9 H29 108.275 H28 C9 H29 108.040
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.392      
2 C -0.392      
3 C -0.392      
4 C -0.385      
5 C -0.385      
6 C -0.409      
7 C -0.409      
8 C -0.594      
9 C -0.594      
10 H 0.196      
11 H 0.196      
12 H 0.196      
13 H 0.196      
14 H 0.196      
15 H 0.196      
16 H 0.195      
17 H 0.195      
18 H 0.195      
19 H 0.195      
20 H 0.199      
21 H 0.199      
22 H 0.199      
23 H 0.199      
24 H 0.199      
25 H 0.199      
26 H 0.199      
27 H 0.199      
28 H 0.199      
29 H 0.199      


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 -0.021 0.021
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -60.512 0.000 0.000
y 0.000 -62.084 0.000
z 0.000 0.000 -61.780
Traceless
 xyz
x 1.420 0.000 0.000
y 0.000 -0.938 0.000
z 0.000 0.000 -0.482
Polar
3z2-r2-0.963
x2-y21.572
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 12.215 0.000 0.000
y 0.000 18.163 0.000
z 0.000 0.000 12.511


<r2> (average value of r2) Å2
<r2> 951.883
(<r2>)1/2 30.853