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All results from a given calculation for C9H20 (Nonane)

using model chemistry: B1B95/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/3-21G
 hartrees
Energy at 0K-352.869360
Energy at 298.15K-352.891053
HF Energy-352.869360
Nuclear repulsion energy444.732618
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 B1B95/3-21G
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 3147 3010 37.70      
2 A1 3073 2940 161.18      
3 A1 3070 2937 0.81      
4 A1 3067 2934 9.65      
5 A1 3056 2924 1.13      
6 A1 3053 2921 0.00      
7 A1 1570 1502 18.27      
8 A1 1563 1496 4.61      
9 A1 1551 1484 0.36      
10 A1 1544 1478 0.00      
11 A1 1540 1473 0.02      
12 A1 1460 1397 6.66      
13 A1 1406 1345 0.91      
14 A1 1393 1333 0.40      
15 A1 1326 1269 0.01      
16 A1 1171 1121 1.64      
17 A1 1081 1034 0.43      
18 A1 1042 997 0.52      
19 A1 1030 986 0.45      
20 A1 908 869 1.58      
21 A1 501 479 0.08      
22 A1 289 277 0.06      
23 A1 243 232 0.01      
24 A1 60 58 0.01      
25 A2 3147 3011 0.00      
26 A2 3121 2986 0.00      
27 A2 3101 2966 0.00      
28 A2 3083 2949 0.00      
29 A2 1565 1497 0.00      
30 A2 1380 1321 0.00      
31 A2 1362 1303 0.00      
32 A2 1346 1287 0.00      
33 A2 1262 1208 0.00      
34 A2 1090 1043 0.00      
35 A2 940 899 0.00      
36 A2 800 766 0.00      
37 A2 749 717 0.00      
38 A2 243 233 0.00      
39 A2 167 159 0.00      
40 A2 101 96 0.00      
41 A2 69 66 0.00      
42 B1 3147 3011 134.68      
43 B1 3130 2995 76.58      
44 B1 3111 2977 1.04      
45 B1 3090 2957 0.07      
46 B1 3079 2946 0.01      
47 B1 1565 1497 20.28      
48 B1 1376 1316 0.10      
49 B1 1369 1310 0.80      
50 B1 1307 1250 0.02      
51 B1 1230 1177 0.33      
52 B1 1020 976 1.29      
53 B1 863 825 1.96      
54 B1 763 730 2.93      
55 B1 747 714 12.40      
56 B1 243 233 0.00      
57 B1 159 152 0.00      
58 B1 123 117 0.00      
59 B1 44 42 0.00      
60 B2 3147 3010 28.00      
61 B2 3072 2939 6.55      
62 B2 3069 2936 30.86      
63 B2 3060 2928 0.09      
64 B2 3053 2921 0.00      
65 B2 1570 1502 3.20      
66 B2 1557 1490 1.09      
67 B2 1546 1479 0.19      
68 B2 1539 1473 0.00      
69 B2 1460 1397 7.32      
70 B2 1408 1347 0.86      
71 B2 1398 1338 0.53      
72 B2 1364 1305 0.14      
73 B2 1282 1227 3.18      
74 B2 1132 1083 21.05      
75 B2 1079 1032 0.06      
76 B2 1067 1021 0.06      
77 B2 998 955 0.06      
78 B2 916 876 4.19      
79 B2 459 439 0.14      
80 B2 399 382 0.02      
81 B2 157 151 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 61383.0 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 58725.2 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 B1B95/3-21G
ABC
0.30722 0.01160 0.01139

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.363
C2 0.000 1.276 -0.490
C3 0.000 -1.276 -0.490
C4 0.000 2.551 0.363
C5 0.000 -2.551 0.363
C6 0.000 3.828 -0.487
C7 0.000 -3.828 -0.487
C8 0.000 5.093 0.382
C9 0.000 -5.093 0.382
H10 0.883 0.000 1.014
H11 -0.883 0.000 1.014
H12 0.883 1.276 -1.141
H13 -0.883 1.276 -1.141
H14 -0.883 -1.276 -1.141
H15 0.883 -1.276 -1.141
H16 0.883 2.551 1.015
H17 -0.883 2.551 1.015
H18 -0.883 -2.551 1.015
H19 0.883 -2.551 1.015
H20 -0.882 3.825 -1.138
H21 0.882 3.825 -1.138
H22 0.882 -3.825 -1.138
H23 -0.882 -3.825 -1.138
H24 0.000 5.998 -0.231
H25 -0.885 5.114 1.024
H26 0.885 5.114 1.024
H27 0.000 -5.998 -0.231
H28 0.885 -5.114 1.024
H29 -0.885 -5.114 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
C11.53441.53442.55102.55103.92153.92155.09285.09281.09691.09692.16062.16062.16062.16062.77712.77712.77712.77714.20264.20264.20264.20266.02705.23195.23196.02705.23195.2319
C21.53442.55171.53433.92082.55245.10413.91526.42802.16052.16051.09691.09692.77762.77762.16092.16094.20584.20582.77432.77435.21725.21724.72894.21974.21977.27816.62606.6260
C31.53442.55173.92081.53435.10412.55246.42803.91522.16052.16052.77762.77761.09691.09694.20584.20582.16092.16095.21725.21722.77432.77437.27816.62606.62604.72894.21974.2197
C42.55101.53433.92085.10201.53466.43572.54197.64382.77662.77662.16062.16064.20584.20581.09701.09705.21875.21872.15762.15766.60976.60973.49772.79082.79088.56947.74407.7440
C52.55103.92081.53435.10206.43571.53467.64382.54192.77662.77664.20584.20582.16062.16065.21875.21871.09701.09706.60976.60972.15762.15768.56947.74407.74403.49772.79082.7908
C63.92152.55245.10411.53466.43577.65661.53428.96334.20574.20572.77872.77875.22125.22122.16022.16026.61306.61301.09591.09597.73167.73162.18442.17262.17269.82939.11219.1121
C73.92155.10412.55246.43571.53467.65668.96331.53424.20574.20575.22125.22122.77872.77876.61306.61302.16022.16027.73167.73161.09591.09599.82939.11219.11212.18442.17262.1726
C85.09283.91526.42802.54197.64381.53428.963310.18565.20725.20724.20314.20316.60756.60752.76412.76417.72067.72062.16642.16649.08959.08951.09311.09401.094011.107410.265110.2651
C95.09286.42803.91527.64382.54198.96331.534210.18565.20725.20726.60756.60754.20314.20317.72067.72062.76412.76419.08959.08952.16642.166411.107410.265110.26511.09311.09401.0940
H101.09692.16052.16052.77662.77664.20574.20575.20725.20721.76552.50423.06403.06402.50422.55113.10233.10232.55114.73034.38884.38884.73036.18895.41095.11396.18895.11395.4109
H111.09692.16052.16052.77662.77664.20574.20575.20725.20721.76553.06402.50422.50423.06403.10232.55112.55113.10234.38884.73034.73034.38886.18895.11395.41096.18895.41095.1139
H122.16061.09692.77762.16064.20582.77875.22124.20316.60752.50423.06401.76563.10322.55202.50483.06444.73404.39253.10052.54935.10135.39794.88894.74804.40657.38336.74676.9745
H132.16061.09692.77762.16064.20582.77875.22124.20316.60753.06402.50421.76562.55203.10323.06442.50484.39254.73402.54933.10055.39795.10134.88894.40654.74807.38336.97456.7467
H142.16062.77761.09694.20582.16065.22122.77876.60754.20313.06402.50423.10322.55201.76564.73404.39252.50483.06445.10135.39793.10052.54937.38336.74676.97454.88894.74804.4065
H152.16062.77761.09694.20582.16065.22122.77876.60754.20312.50423.06402.55203.10321.76564.39254.73403.06442.50485.39795.10132.54933.10057.38336.97456.74674.88894.40654.7480
H162.77712.16094.20581.09705.21872.16026.61302.76417.72062.55113.10232.50483.06444.73404.39251.76525.39885.10213.06122.50166.72996.95743.76983.11342.56288.68417.66497.8662
H172.77712.16094.20581.09705.21872.16026.61302.76417.72063.10232.55113.06442.50484.39254.73401.76525.10215.39882.50163.06126.95746.72993.76982.56283.11348.68417.86627.6649
H182.77714.20582.16095.21871.09706.61302.16027.72062.76413.10232.55114.73404.39252.50483.06445.39885.10211.76526.72996.95743.06122.50168.68417.66497.86623.76983.11342.5628
H192.77714.20582.16095.21871.09706.61302.16027.72062.76412.55113.10234.39254.73403.06442.50485.10215.39881.76526.95746.72992.50163.06128.68417.86627.66493.76982.56283.1134
H204.20262.77435.21722.15766.60971.09597.73162.16649.08954.73034.38883.10052.54935.10135.39793.06122.50166.72996.95741.76377.85127.65052.51372.51683.07529.90409.36519.1968
H214.20262.77435.21722.15766.60971.09597.73162.16649.08954.38884.73032.54933.10055.39795.10132.50163.06126.95746.72991.76377.65057.85122.51373.07522.51689.90409.19689.3651
H224.20265.21722.77436.60972.15767.73161.09599.08952.16644.38884.73035.10135.39793.10052.54936.72996.95743.06122.50167.85127.65051.76379.90409.36519.19682.51372.51683.0752
H234.20265.21722.77436.60972.15767.73161.09599.08952.16644.73034.38885.39795.10132.54933.10056.95746.72992.50163.06127.65057.85121.76379.90409.19689.36512.51373.07522.5168
H246.02704.72897.27813.49778.56942.18449.82931.093111.10746.18896.18894.88894.88897.38337.38333.76983.76988.68418.68412.51372.51379.90409.90401.77231.772311.995411.217311.2173
H255.23194.21976.62602.79087.74402.17269.11211.094010.26515.41095.11394.74804.40656.74676.97453.11342.56287.66497.86622.51683.07529.36519.19681.77231.770611.217310.379910.2277
H265.23194.21976.62602.79087.74402.17269.11211.094010.26515.11395.41094.40654.74806.97456.74672.56283.11347.86627.66493.07522.51689.19689.36511.77231.770611.217310.227710.3799
H276.02707.27814.72898.56943.49779.82932.184411.10741.09316.18896.18897.38337.38334.88894.88898.68418.68413.76983.76989.90409.90402.51372.513711.995411.217311.21731.77231.7723
H285.23196.62604.21977.74402.79089.11212.172610.26511.09405.11395.41096.74676.97454.74804.40657.66497.86623.11342.56289.36519.19682.51683.075211.217310.379910.22771.77231.7706
H295.23196.62604.21977.74402.79089.11212.172610.26511.09405.41095.11396.97456.74674.40654.74807.86627.66492.56283.11349.19689.36513.07522.516811.217310.227710.37991.77231.7706

picture of Nonane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.459 C1 C2 H12 109.260
C1 C2 H13 109.260 C1 C3 C5 112.459
C1 C3 H14 109.260 C1 C3 H15 109.260
C2 C1 C3 112.501 C2 C1 H10 109.255
C2 C1 H11 109.255 C2 C4 C6 112.547
C2 C4 H16 109.290 C2 C4 H17 109.290
C3 C1 H10 109.255 C3 C1 H11 109.255
C3 C5 C7 112.547 C3 C5 H18 109.290
C3 C5 H19 109.290 C4 C2 H12 109.270
C4 C2 H13 109.270 C4 C6 C8 111.844
C4 C6 H20 109.074 C4 C6 H21 109.074
C5 C3 H14 109.270 C5 C3 H15 109.270
C5 C7 C9 111.844 C5 C7 H22 109.074
C5 C7 H23 109.074 C6 C4 H16 109.216
C6 C4 H17 109.216 C6 C8 H24 111.385
C6 C8 H25 110.391 C6 C8 H26 110.391
C7 C5 H14 96.039 C7 C5 H15 96.039
C7 C9 H27 111.385 C7 C9 H28 110.391
C7 C9 H29 110.391 C8 C6 H20 109.785
C8 C6 H21 109.785 C9 C7 H22 109.785
C9 C7 H23 109.785 H10 C1 H11 107.175
H12 C2 H13 107.178 H14 C3 H15 107.178
H16 C4 H17 107.133 H18 C5 H19 107.133
H20 C6 H21 107.158 H22 C7 H23 107.158
H24 C8 H25 108.264 H24 C8 H26 108.264
H25 C8 H26 108.044 H27 C9 H28 108.264
H27 C9 H29 108.264 H28 C9 H29 108.044
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.406      
2 C -0.407      
3 C -0.407      
4 C -0.400      
5 C -0.400      
6 C -0.427      
7 C -0.427      
8 C -0.603      
9 C -0.603      
10 H 0.203      
11 H 0.203      
12 H 0.203      
13 H 0.203      
14 H 0.203      
15 H 0.203      
16 H 0.203      
17 H 0.203      
18 H 0.203      
19 H 0.203      
20 H 0.206      
21 H 0.206      
22 H 0.206      
23 H 0.206      
24 H 0.204      
25 H 0.204      
26 H 0.204      
27 H 0.204      
28 H 0.204      
29 H 0.204      


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 -0.025 0.025
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -60.242 0.000 0.000
y 0.000 -61.961 0.000
z 0.000 0.000 -61.587
Traceless
 xyz
x 1.532 0.000 0.000
y 0.000 -1.046 0.000
z 0.000 0.000 -0.486
Polar
3z2-r2-0.972
x2-y21.719
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.962 0.000 0.000
y 0.000 17.296 0.000
z 0.000 0.000 12.200


<r2> (average value of r2) Å2
<r2> 935.372
(<r2>)1/2 30.584