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: LSDA/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-353.182415
Energy at 298.15K-353.203812
HF Energy-353.182415
Nuclear repulsion energy449.290530
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 LSDA/cc-pVTZ
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 3047 3014 22.80      
2 A1 2961 2929 33.68      
3 A1 2946 2914 111.64      
4 A1 2938 2906 55.78      
5 A1 2926 2894 3.51      
6 A1 2921 2889 0.37      
7 A1 1439 1423 25.35      
8 A1 1430 1414 0.88      
9 A1 1416 1400 0.09      
10 A1 1407 1392 0.00      
11 A1 1404 1388 0.00      
12 A1 1352 1338 0.07      
13 A1 1341 1327 6.63      
14 A1 1305 1291 0.02      
15 A1 1221 1208 0.00      
16 A1 1145 1132 0.52      
17 A1 1088 1076 1.05      
18 A1 1060 1048 0.69      
19 A1 1024 1012 0.12      
20 A1 890 880 2.13      
21 A1 485 480 0.06      
22 A1 280 277 0.01      
23 A1 242 239 0.00      
24 A1 56 55 0.00      
25 A2 3032 2999 0.00      
26 A2 2988 2956 0.00      
27 A2 2971 2939 0.00      
28 A2 2950 2918 0.00      
29 A2 1419 1403 0.00      
30 A2 1277 1263 0.00      
31 A2 1260 1247 0.00      
32 A2 1246 1232 0.00      
33 A2 1176 1163 0.00      
34 A2 998 987 0.00      
35 A2 869 860 0.00      
36 A2 749 741 0.00      
37 A2 713 705 0.00      
38 A2 239 237 0.00      
39 A2 169 167 0.00      
40 A2 101 100 0.00      
41 A2 76 75 0.00      
42 B1 3032 2999 60.11      
43 B1 2991 2958 128.55      
44 B1 2981 2949 0.91      
45 B1 2959 2927 0.75      
46 B1 2945 2913 0.13      
47 B1 1419 1403 21.48      
48 B1 1271 1257 0.21      
49 B1 1268 1254 1.04      
50 B1 1211 1198 0.00      
51 B1 1156 1143 0.12      
52 B1 939 929 0.77      
53 B1 802 793 1.34      
54 B1 721 713 2.21      
55 B1 714 707 10.87      
56 B1 239 236 0.01      
57 B1 161 159 0.00      
58 B1 125 124 0.01      
59 B1 44 44 0.01      
60 B2 3047 3014 22.55      
61 B2 2961 2928 34.41      
62 B2 2946 2914 0.24      
63 B2 2932 2900 0.03      
64 B2 2922 2890 0.13      
65 B2 1436 1420 1.44      
66 B2 1422 1407 2.28      
67 B2 1410 1395 0.97      
68 B2 1403 1388 0.00      
69 B2 1356 1341 0.02      
70 B2 1343 1328 8.50      
71 B2 1334 1320 0.91      
72 B2 1263 1250 0.04      
73 B2 1184 1171 0.65      
74 B2 1090 1078 4.31      
75 B2 1085 1073 2.30      
76 B2 1075 1064 3.73      
77 B2 1026 1015 0.06      
78 B2 886 876 4.88      
79 B2 452 447 0.10      
80 B2 386 382 0.00      
81 B2 150 148 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 58320.0 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 57684.3 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 LSDA/cc-pVTZ
ABC
0.31366 0.01189 0.01168

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.348
C2 0.000 1.260 -0.475
C3 0.000 -1.260 -0.475
C4 0.000 2.519 0.350
C5 0.000 -2.519 0.350
C6 0.000 3.781 -0.472
C7 0.000 -3.781 -0.472
C8 0.000 5.027 0.373
C9 0.000 -5.027 0.373
H10 0.880 0.000 1.018
H11 -0.880 0.000 1.018
H12 0.880 1.260 -1.145
H13 -0.880 1.260 -1.145
H14 -0.880 -1.260 -1.145
H15 0.880 -1.260 -1.145
H16 0.880 2.519 1.019
H17 -0.880 2.519 1.019
H18 -0.880 -2.519 1.019
H19 0.880 -2.519 1.019
H20 -0.880 3.776 -1.140
H21 0.880 3.776 -1.140
H22 0.880 -3.776 -1.140
H23 -0.880 -3.776 -1.140
H24 0.000 5.943 -0.234
H25 -0.886 5.059 1.026
H26 0.886 5.059 1.026
H27 0.000 -5.943 -0.234
H28 0.886 -5.059 1.026
H29 -0.886 -5.059 1.026

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
C11.50531.50532.51892.51893.86903.86905.02705.02701.10591.10592.14302.14302.14302.14302.75152.75152.75152.75154.15264.15264.15264.15265.97165.18075.18075.97165.18075.1807
C21.50532.51991.50523.86782.52105.04093.86146.34392.14292.14291.10581.10582.75222.75222.14352.14354.15824.15822.74662.74665.15485.15484.68954.18014.18017.20716.55526.5552
C31.50532.51993.86781.50525.04092.52106.34393.86142.14292.14292.75222.75221.10581.10584.15824.15822.14352.14355.15485.15482.74662.74667.20716.55526.55524.68954.18014.1801
C42.51891.50523.86785.03771.50616.35322.50827.54592.75062.75062.14282.14284.15814.15811.10601.10605.15805.15802.13812.13816.52796.52793.47362.77412.77418.48217.65967.6596
C52.51893.86781.50525.03776.35321.50617.54592.50822.75062.75064.15814.15812.14282.14285.15805.15801.10601.10606.52796.52792.13812.13818.48217.65967.65963.47362.77412.7741
C63.86902.52105.04091.50616.35327.56191.50578.84844.15824.15822.75332.75335.16155.16152.14292.14296.53386.53381.10421.10427.63687.63682.17532.15952.15959.72709.00999.0099
C73.86905.04092.52106.35321.50617.56198.84841.50574.15824.15825.16155.16152.75332.75336.53386.53382.14292.14297.63687.63681.10421.10429.72709.00999.00992.17532.15952.1595
C85.02703.86146.34392.50827.54591.50578.848410.05395.14405.14404.15524.15526.52756.52752.73532.73537.62477.62472.15132.15138.97498.97491.09891.10091.100910.986910.146010.1460
C95.02706.34393.86147.54592.50828.84841.505710.05395.14405.14406.52756.52754.15524.15527.62477.62472.73532.73538.97498.97492.15132.151310.986910.146010.14601.09891.10091.1009
H101.10592.14292.14292.75062.75064.15824.15825.14405.14401.76052.50293.06013.06012.50292.51913.07333.07332.51914.69124.34874.34874.69126.13705.35865.05926.13705.05925.3586
H111.10592.14292.14292.75062.75064.15824.15825.14405.14401.76053.06012.50292.50293.06013.07332.51912.51913.07334.34874.69124.69124.34876.13705.05925.35866.13705.35865.0592
H122.14301.10582.75222.14284.15812.75335.16154.15526.52752.50293.06011.76083.07472.52062.50353.06054.69754.35513.06992.51535.03605.33464.85124.71834.37537.31406.68196.9114
H132.14301.10582.75222.14284.15812.75335.16154.15526.52753.06012.50291.76082.52063.07473.06052.50354.35514.69752.51533.06995.33465.03604.85124.37534.71837.31406.91146.6819
H142.14302.75221.10584.15812.14285.16152.75336.52754.15523.06012.50293.07472.52061.76084.69754.35512.50353.06055.03605.33463.06992.51537.31406.68196.91144.85124.71834.3753
H152.14302.75221.10584.15812.14285.16152.75336.52754.15522.50293.06012.52063.07471.76084.35514.69753.06052.50355.33465.03602.51533.06997.31406.91146.68194.85124.37534.7183
H162.75152.14354.15821.10605.15802.14296.53382.73537.62472.51913.07332.50353.06054.69754.35511.76035.33695.03833.05572.49826.65486.88353.75093.09362.54018.59977.57837.7814
H172.75152.14354.15821.10605.15802.14296.53382.73537.62473.07332.51913.06052.50354.35514.69751.76035.03835.33692.49823.05576.88356.65483.75092.54013.09368.59977.78147.5783
H182.75154.15822.14355.15801.10606.53382.14297.62472.73533.07332.51914.69754.35512.50353.06055.33695.03831.76036.65486.88353.05572.49828.59977.57837.78143.75093.09362.5401
H192.75154.15822.14355.15801.10606.53382.14297.62472.73532.51913.07334.35514.69753.06052.50355.03835.33691.76036.88356.65482.49823.05578.59977.78147.57833.75092.54013.0936
H204.15262.74665.15482.13816.52791.10427.63682.15138.97494.69124.34873.06992.51535.03605.33463.05572.49826.65486.88351.75917.75357.55132.50852.51763.07499.80059.26629.0965
H214.15262.74665.15482.13816.52791.10427.63682.15138.97494.34874.69122.51533.06995.33465.03602.49823.05576.88356.65481.75917.55137.75352.50853.07492.51769.80059.09659.2662
H224.15265.15482.74666.52792.13817.63681.10428.97492.15134.34874.69125.03605.33463.06992.51536.65486.88353.05572.49827.75357.55131.75919.80059.26629.09652.50852.51763.0749
H234.15265.15482.74666.52792.13817.63681.10428.97492.15134.69124.34875.33465.03602.51533.06996.88356.65482.49823.05577.55137.75351.75919.80059.09659.26622.50853.07492.5176
H245.97164.68957.20713.47368.48212.17539.72701.098910.98696.13706.13704.85124.85127.31407.31403.75093.75098.59978.59972.50852.50859.80059.80051.77571.775711.886311.109611.1096
H255.18074.18016.55522.77417.65962.15959.00991.100910.14605.35865.05924.71834.37536.68196.91143.09362.54017.57837.78142.51763.07499.26629.09651.77571.771511.109610.272310.1184
H265.18074.18016.55522.77417.65962.15959.00991.100910.14605.05925.35864.37534.71836.91146.68192.54013.09367.78147.57833.07492.51769.09659.26621.77571.771511.109610.118410.2723
H275.97167.20714.68958.48213.47369.72702.175310.98691.09896.13706.13707.31407.31404.85124.85128.59978.59973.75093.75099.80059.80052.50852.508511.886311.109611.10961.77571.7757
H285.18076.55524.18017.65962.77419.00992.159510.14601.10095.05925.35866.68196.91144.71834.37537.57837.78143.09362.54019.26629.09652.51763.074911.109610.272310.11841.77571.7715
H295.18076.55524.18017.65962.77419.00992.159510.14601.10095.35865.05926.91146.68194.37534.71837.78147.57832.54013.09369.09659.26623.07492.517611.109610.118410.27231.77571.7715

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.584 C1 C2 H12 109.357
C1 C2 H13 109.357 C1 C3 C5 113.584
C1 C3 H14 109.357 C1 C3 H15 109.357
C2 C1 C3 113.644 C2 C1 H10 109.345
C2 C1 H11 109.345 C2 C4 C6 113.688
C2 C4 H16 109.397 C2 C4 H17 109.397
C3 C1 H10 109.345 C3 C1 H11 109.345
C3 C5 C7 113.688 C3 C5 H18 109.397
C3 C5 H19 109.397 C4 C2 H12 109.354
C4 C2 H13 109.354 C4 C6 C8 112.774
C4 C6 H20 109.021 C4 C6 H21 109.021
C5 C3 H14 109.354 C5 C3 H15 109.354
C5 C7 C9 112.774 C5 C7 H22 109.021
C5 C7 H23 109.021 C6 C4 H16 109.286
C6 C4 H17 109.286 C6 C8 H24 112.332
C6 C8 H25 110.930 C6 C8 H26 110.930
C7 C5 H14 96.409 C7 C5 H15 96.409
C7 C9 H27 112.332 C7 C9 H28 110.930
C7 C9 H29 110.930 C8 C6 H20 110.081
C8 C6 H21 110.081 C9 C7 H22 110.081
C9 C7 H23 110.081 H10 C1 H11 105.498
H12 C2 H13 105.521 H14 C3 H15 105.521
H16 C4 H17 105.461 H18 C5 H19 105.461
H20 C6 H21 105.605 H22 C7 H23 105.605
H24 C8 H25 107.644 H24 C8 H26 107.644
H25 C8 H26 107.134 H27 C9 H28 107.644
H27 C9 H29 107.644 H28 C9 H29 107.134
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.210      
2 C -0.206      
3 C -0.206      
4 C -0.197      
5 C -0.197      
6 C -0.212      
7 C -0.212      
8 C -0.355      
9 C -0.355      
10 H 0.105      
11 H 0.105      
12 H 0.104      
13 H 0.104      
14 H 0.104      
15 H 0.104      
16 H 0.103      
17 H 0.103      
18 H 0.103      
19 H 0.103      
20 H 0.109      
21 H 0.109      
22 H 0.109      
23 H 0.109      
24 H 0.118      
25 H 0.111      
26 H 0.111      
27 H 0.118      
28 H 0.111      
29 H 0.111      


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 -0.084 0.084
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -61.245 0.000 0.000
y 0.000 -63.687 0.000
z 0.000 0.000 -63.469
Traceless
 xyz
x 2.333 0.000 0.000
y 0.000 -1.330 0.000
z 0.000 0.000 -1.003
Polar
3z2-r2-2.007
x2-y22.442
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 14.582 0.000 0.000
y 0.000 22.057 0.000
z 0.000 0.000 15.624


<r2> (average value of r2) Å2
<r2> 915.206
(<r2>)1/2 30.252