WebMO Job Summary

395524: H2O water, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY
Method B3LYP
Stoichiometry H2O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -76.4129762337 Hartree
Dipole Moment 0.1905 Debye
Server class (397097)
CPU time 4738.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 168316.4571676 5614.43267420690
b 284.9491724 9.50488128691
c 284.4675866 9.48881731374

Partial Charges

Atom Symbol Charge
1 H 0.350218  
2 O -0.700436  
3 H 0.350218  

Coordinate Scan

Coordinate Energy (au)  
44.999986 -76.348578  
45.649782 -76.351383  
46.299808 -76.35413  
46.949765 -76.35682  
47.599792 -76.359455  
48.249816 -76.362036  
48.899837 -76.364566  
49.549795 -76.367046  
50.199818 -76.369478  
50.849887 -76.371864  
51.499856 -76.374205  
52.149872 -76.376501  
52.799887 -76.378754  
53.449900 -76.380966  
54.099869 -76.383137  
54.749884 -76.385269  
55.399897 -76.387361  
56.049908 -76.389416  
56.699877 -76.391434  
57.349891 -76.393415  
57.999903 -76.395361  
58.649914 -76.397271  
59.299882 -76.399146  
59.949894 -76.400988  
60.599906 -76.402796  
61.249916 -76.404571  
61.899926 -76.406313  
62.549895 -76.408023  
63.199906 -76.4097  
63.849917 -76.411346  
64.499926 -76.412961  
65.149934 -76.414545  
65.799904 -76.416097  
66.449914 -76.417619  
67.099924 -76.419111  
67.749932 -76.420573  
68.399939 -76.422005  
69.049909 -76.423407  
69.699919 -76.424779  
70.349928 -76.426123  
70.999936 -76.427437  
71.649943 -76.428722  
72.299949 -76.429978  
72.949921 -76.431205  
73.599929 -76.432404  
74.249937 -76.433575  
74.899944 -76.434717  
75.549950 -76.435832  
76.199956 -76.436918  
76.849928 -76.437977  
77.499936 -76.439008  
78.149943 -76.440011  
78.799949 -76.440987  
79.449955 -76.441936  
80.099960 -76.442858  
80.749965 -76.443753  
81.399940 -76.444621  
82.049946 -76.445463  
82.699952 -76.446279  
83.349958 -76.447068  
83.999962 -76.447831  
84.649967 -76.448568  
85.299971 -76.449279  
85.949947 -76.449965  
86.599953 -76.450625  
87.249958 -76.45126  
87.899963 -76.45187  
88.549967 -76.452455  
89.199971 -76.453015  
89.849974 -76.453551  
90.499977 -76.454062  
91.149956 -76.454549  
91.799961 -76.455013  
92.449965 -76.455452  
93.099969 -76.455867  
93.749973 -76.45626  
94.399976 -76.456629  
95.049979 -76.456974  
95.699982 -76.457297  
96.349984 -76.457597  
96.999966 -76.457875  
97.649970 -76.45813  
98.299973 -76.458364  
98.949976 -76.458575  
99.599979 -76.458764  
100.249982 -76.458932  
100.899984 -76.459079  
101.549986 -76.459205  
102.199988 -76.459309  
102.849989 -76.459393  
103.499975 -76.459457  
104.149978 -76.4595  
104.799980 -76.459523  
105.449983 -76.459526  
106.099985 -76.459509  
106.749987 -76.459473  
107.399989 -76.459418  
108.049990 -76.459344  
108.699991 -76.459251  
109.349992 -76.459139  
109.999994 -76.45901  
110.649982 -76.458862  
111.299984 -76.458697  
111.949986 -76.458514  
112.599988 -76.458314  
113.249990 -76.458096  
113.899991 -76.457862  
114.549992 -76.457612  
115.199993 -76.457345  
115.849994 -76.457063  
116.499995 -76.456765  
117.149996 -76.456451  
117.799996 -76.456123  
118.449988 -76.45578  
119.099989 -76.455422  
119.749991 -76.45505  
120.399992 -76.454665  
121.049993 -76.454266  
121.699994 -76.453854  
122.349995 -76.453428  
122.999996 -76.452991  
123.649996 -76.452541  
124.299997 -76.45208  
124.949997 -76.451607  
125.599998 -76.451123  
126.249998 -76.450628  
126.899998 -76.450123  
127.549999 -76.449607  
128.199994 -76.449082  
128.849995 -76.448548  
129.499996 -76.448005  
130.149996 -76.447454  
130.799997 -76.446894  
131.449997 -76.446326  
132.099998 -76.445752  
132.749998 -76.44517  
133.399998 -76.444582  
134.049999 -76.443988  
134.699999 -76.443388  
135.349999 -76.442782  
135.999999 -76.442172  
136.649999 -76.441558  
137.299999 -76.440939  
137.950000 -76.440317  
138.600000 -76.439692  
139.249998 -76.439064  
139.899998 -76.438434  
140.549998 -76.437802  
141.199999 -76.437168  
141.849999 -76.436534  
142.499999 -76.435899  
143.149999 -76.435265  
143.799999 -76.43463  
144.449999 -76.433997  
145.100000 -76.433365  
145.750000 -76.432735  
146.400000 -76.432106  
147.050000 -76.431481  
147.700000 -76.430859  
148.350000 -76.43024  
149.000000 -76.429625  
149.650000 -76.429015  
150.300000 -76.42841  
150.950000 -76.42781  
151.599999 -76.427216  
152.250000 -76.426628  
152.900000 -76.426047  
153.550000 -76.425473  
154.200000 -76.424907  
154.850000 -76.424348  
155.500000 -76.423798  
156.149997 -76.423257  
156.799998 -76.422725  
157.449998 -76.422202  
158.099999 -76.42169  
158.749999 -76.421188  
159.399999 -76.420696  
160.049999 -76.420216  
160.700000 -76.419748  
161.350000 -76.419291  
162.000000 -76.418847  
162.650000 -76.418415  
163.300000 -76.417996  
163.950000 -76.41759  
164.600000 -76.417198  
165.250000 -76.416819  
165.900000 -76.416455  
166.549998 -76.416105  
167.199999 -76.41577  
167.849999 -76.41545  
168.499999 -76.415145  
169.149999 -76.414855  
169.800000 -76.414581  
170.450000 -76.414323  
171.100000 -76.414081  
171.750000 -76.413855  
172.400000 -76.413646  
173.050000 -76.413453  
173.700000 -76.413277  
174.350000 -76.413118  
175.000000 -76.412976  
Animation speed  
Loop  

Quote

ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON