Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -266.896127 |
Energy at 298.15K | -266.900770 |
HF Energy | -266.652574 |
Nuclear repulsion energy | 162.289928 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3715 | 3527 | 70.22 | |||
2 | A' | 3305 | 3137 | 4.03 | |||
3 | A' | 3251 | 3086 | 2.02 | |||
4 | A' | 3212 | 3049 | 3.81 | |||
5 | A' | 1828 | 1735 | 276.39 | |||
6 | A' | 1705 | 1618 | 15.94 | |||
7 | A' | 1481 | 1406 | 28.92 | |||
8 | A' | 1397 | 1326 | 53.12 | |||
9 | A' | 1332 | 1264 | 1.47 | |||
10 | A' | 1233 | 1170 | 171.74 | |||
11 | A' | 1051 | 998 | 81.01 | |||
12 | A' | 848 | 805 | 6.49 | |||
13 | A' | 584 | 555 | 43.24 | |||
14 | A' | 534 | 507 | 8.12 | |||
15 | A' | 285 | 270 | 0.83 | |||
16 | A" | 1038 | 985 | 24.46 | |||
17 | A" | 994 | 943 | 26.81 | |||
18 | A" | 823 | 781 | 44.18 | |||
19 | A" | 624 | 592 | 101.18 | |||
20 | A" | 483 | 459 | 8.98 | |||
21 | A" | 107 | 101 | 0.12 |
A | B | C |
---|---|---|
0.35723 | 0.14548 | 0.10338 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.339 | 0.330 | 0.000 |
H2 | 1.755 | 1.212 | 0.000 |
O3 | -0.467 | 1.690 | 0.000 |
C4 | 0.000 | 0.566 | 0.000 |
C5 | -0.813 | -0.669 | 0.000 |
H6 | -1.882 | -0.489 | 0.000 |
C7 | -0.299 | -1.903 | 0.000 |
H8 | 0.771 | -2.071 | 0.000 |
H9 | -0.941 | -2.777 | 0.000 |
O1 | H2 | O3 | C4 | C5 | H6 | C7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 0.9747 | 2.2603 | 1.3592 | 2.3721 | 3.3230 | 2.7698 | 2.4679 | 3.8539 | H2 | 0.9747 | 2.2734 | 1.8700 | 3.1828 | 4.0150 | 3.7313 | 3.4272 | 4.8144 | O3 | 2.2603 | 2.2734 | 1.2167 | 2.3837 | 2.5979 | 3.5967 | 3.9595 | 4.4918 | C4 | 1.3592 | 1.8700 | 1.2167 | 1.4786 | 2.1577 | 2.4875 | 2.7479 | 3.4733 | C5 | 2.3721 | 3.1828 | 2.3837 | 1.4786 | 1.0840 | 1.3367 | 2.1152 | 2.1121 | H6 | 3.3230 | 4.0150 | 2.5979 | 2.1577 | 1.0840 | 2.1218 | 3.0884 | 2.4736 | C7 | 2.7698 | 3.7313 | 3.5967 | 2.4875 | 1.3367 | 2.1218 | 1.0834 | 1.0841 | H8 | 2.4679 | 3.4272 | 3.9595 | 2.7479 | 2.1152 | 3.0884 | 1.0834 | 1.8516 | H9 | 3.8539 | 4.8144 | 4.4918 | 3.4733 | 2.1121 | 2.4736 | 1.0841 | 1.8516 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C4 | O3 | 122.582 | O1 | C4 | C5 | 113.350 | |
H2 | O1 | C4 | 105.311 | O3 | C4 | C5 | 124.068 | |
C4 | C5 | H6 | 113.813 | C4 | C5 | C7 | 124.074 | |
C5 | C7 | H8 | 121.511 | C5 | C7 | H9 | 121.141 | |
H6 | C5 | C7 | 122.114 | H8 | C7 | H9 | 117.348 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.645 | |||
2 | H | 0.437 | |||
3 | O | -0.518 | |||
4 | C | 0.654 | |||
5 | C | -0.177 | |||
6 | H | 0.191 | |||
7 | C | -0.326 | |||
8 | H | 0.202 | |||
9 | H | 0.181 |
x | y | z | |
---|---|---|---|
x | 5.442 | -0.217 | 0.000 |
y | -0.217 | 7.998 | 0.000 |
z | 0.000 | 0.000 | 2.295 |
<r2> | 109.993 |
---|---|
(<r2>)1/2 | 10.488 |