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 | -303.349960 |
Energy at 298.15K | -303.356436 |
HF Energy | -302.442954 |
Nuclear repulsion energy | 191.657722 |
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' | 3152 | 3085 | ||||
2 | A' | 3069 | 3004 | ||||
3 | A' | 1506 | 1474 | ||||
4 | A' | 1340 | 1312 | ||||
5 | A' | 1237 | 1211 | ||||
6 | A' | 1023 | 1002 | ||||
7 | A' | 946 | 926 | ||||
8 | A' | 858 | 840 | ||||
9 | A' | 838 | 821 | ||||
10 | A' | 691 | 677 | ||||
11 | A' | 406 | 397 | ||||
12 | A" | 3135 | 3069 | ||||
13 | A" | 3056 | 2991 | ||||
14 | A" | 1489 | 1457 | ||||
15 | A" | 1339 | 1311 | ||||
16 | A" | 1214 | 1189 | ||||
17 | A" | 1151 | 1126 | ||||
18 | A" | 1035 | 1013 | ||||
19 | A" | 742 | 726 | ||||
20 | A" | 645 | 631 | ||||
21 | A" | 120 | 117 |
A | B | C |
---|---|---|
0.27116 | 0.24788 | 0.14580 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.594 | -1.053 | 0.000 |
O2 | 0.147 | -0.489 | 1.123 |
O3 | 0.147 | -0.489 | -1.123 |
C4 | 0.147 | 0.898 | 0.781 |
C5 | 0.147 | 0.898 | -0.781 |
H6 | 1.062 | 1.329 | 1.222 |
H7 | 1.062 | 1.329 | -1.222 |
H8 | -0.751 | 1.410 | 1.174 |
H9 | -0.751 | 1.410 | -1.174 |
O1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4588 | 1.4588 | 2.2282 | 2.2282 | 3.1480 | 3.1480 | 2.7333 | 2.7333 | O2 | 1.4588 | 2.2452 | 1.4280 | 2.3547 | 2.0373 | 3.1046 | 2.1012 | 3.1125 | O3 | 1.4588 | 2.2452 | 2.3547 | 1.4280 | 3.1046 | 2.0373 | 3.1125 | 2.1012 | C4 | 2.2282 | 1.4280 | 2.3547 | 1.5614 | 1.1032 | 2.2436 | 1.1066 | 2.2117 | C5 | 2.2282 | 2.3547 | 1.4280 | 1.5614 | 2.2436 | 1.1032 | 2.2117 | 1.1066 | H6 | 3.1480 | 2.0373 | 3.1046 | 1.1032 | 2.2436 | 2.4443 | 1.8154 | 3.0060 | H7 | 3.1480 | 3.1046 | 2.0373 | 2.2436 | 1.1032 | 2.4443 | 3.0060 | 1.8154 | H8 | 2.7333 | 2.1012 | 3.1125 | 1.1066 | 2.2117 | 1.8154 | 3.0060 | 2.3484 | H9 | 2.7333 | 3.1125 | 2.1012 | 2.2117 | 1.1066 | 3.0060 | 1.8154 | 2.3484 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 101.038 | O1 | O3 | C5 | 101.038 | |
O2 | O1 | O3 | 100.623 | O2 | C4 | C5 | 103.852 | |
O2 | C4 | H6 | 106.491 | O2 | C4 | H8 | 111.361 | |
O3 | C5 | C4 | 103.852 | O3 | C5 | H7 | 106.491 | |
O3 | C5 | H9 | 111.361 | C4 | C5 | H7 | 113.588 | |
C4 | C5 | H9 | 110.830 | C5 | C4 | H6 | 113.588 | |
C5 | C4 | H8 | 110.830 | H6 | C4 | H8 | 110.469 | |
H7 | C5 | H9 | 110.469 |