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 | -192.511649 |
Energy at 298.15K | -192.518065 |
HF Energy | -191.930491 |
Nuclear repulsion energy | 120.202639 |
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' | 3742 | 3526 | 28.81 | |||
2 | A' | 3329 | 3137 | 6.94 | |||
3 | A' | 3226 | 3039 | 5.81 | |||
4 | A' | 3224 | 3038 | 9.08 | |||
5 | A' | 3115 | 2935 | 11.02 | |||
6 | A' | 1767 | 1665 | 101.48 | |||
7 | A' | 1556 | 1466 | 8.77 | |||
8 | A' | 1505 | 1418 | 1.09 | |||
9 | A' | 1467 | 1382 | 34.08 | |||
10 | A' | 1410 | 1329 | 9.81 | |||
11 | A' | 1239 | 1168 | 154.22 | |||
12 | A' | 1056 | 995 | 27.61 | |||
13 | A' | 1002 | 944 | 9.25 | |||
14 | A' | 886 | 835 | 7.34 | |||
15 | A' | 484 | 456 | 19.06 | |||
16 | A' | 412 | 388 | 1.63 | |||
17 | A" | 3195 | 3010 | 10.19 | |||
18 | A" | 1536 | 1447 | 7.84 | |||
19 | A" | 1109 | 1045 | 0.86 | |||
20 | A" | 779 | 734 | 75.78 | |||
21 | A" | 741 | 698 | 5.58 | |||
22 | A" | 499 | 470 | 2.67 | |||
23 | A" | 448 | 423 | 126.26 | |||
24 | A" | 183 | 173 | 1.53 |
A | B | C |
---|---|---|
0.33530 | 0.30329 | 0.16411 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.937 | -1.065 | 0.000 |
C2 | 0.000 | 0.097 | 0.000 |
C3 | 0.360 | 1.388 | 0.000 |
O4 | -1.303 | -0.340 | 0.000 |
H5 | 1.974 | -0.727 | 0.000 |
H6 | 0.763 | -1.687 | 0.882 |
H7 | 0.763 | -1.687 | -0.882 |
H8 | 1.404 | 1.666 | 0.000 |
H9 | -0.371 | 2.190 | 0.000 |
H10 | -1.886 | 0.441 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4929 | 2.5194 | 2.3549 | 1.0907 | 1.0934 | 1.0934 | 2.7709 | 3.5082 | 3.1994 | C2 | 1.4929 | 1.3394 | 1.3748 | 2.1393 | 2.1316 | 2.1316 | 2.1057 | 2.1256 | 1.9167 | C3 | 2.5194 | 1.3394 | 2.3978 | 2.6603 | 3.2239 | 3.2239 | 1.0813 | 1.0856 | 2.4363 | O4 | 2.3549 | 1.3748 | 2.3978 | 3.3003 | 2.6195 | 2.6195 | 3.3700 | 2.6964 | 0.9744 | H5 | 1.0907 | 2.1393 | 2.6603 | 3.3003 | 1.7797 | 1.7797 | 2.4601 | 3.7431 | 4.0326 | H6 | 1.0934 | 2.1316 | 3.2239 | 2.6195 | 1.7797 | 1.7642 | 3.5263 | 4.1349 | 3.5103 | H7 | 1.0934 | 2.1316 | 3.2239 | 2.6195 | 1.7797 | 1.7642 | 3.5263 | 4.1349 | 3.5103 | H8 | 2.7709 | 2.1057 | 1.0813 | 3.3700 | 2.4601 | 3.5263 | 3.5263 | 1.8513 | 3.5105 | H9 | 3.5082 | 2.1256 | 1.0856 | 2.6964 | 3.7431 | 4.1349 | 4.1349 | 1.8513 | 2.3132 | H10 | 3.1994 | 1.9167 | 2.4363 | 0.9744 | 4.0326 | 3.5103 | 3.5103 | 3.5105 | 2.3132 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 125.546 | C1 | C2 | O4 | 110.335 | |
C2 | C1 | H5 | 110.830 | C2 | C1 | H6 | 110.053 | |
C2 | C1 | H7 | 110.053 | C2 | C3 | H8 | 120.517 | |
C2 | C3 | H9 | 122.107 | C2 | O4 | H10 | 108.141 | |
C3 | C2 | O4 | 124.119 | H5 | C1 | H6 | 109.140 | |
H5 | C1 | H7 | 109.140 | H6 | C1 | H7 | 107.555 | |
H8 | C3 | H9 | 117.376 |