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 | -60.618288 |
Energy at 298.15K | -60.624375 |
HF Energy | -60.041780 |
Nuclear repulsion energy | 102.938773 |
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' | 3142 | 3067 | 35.83 | |||
2 | A' | 3043 | 2970 | 36.92 | |||
3 | A' | 1525 | 1489 | 0.68 | |||
4 | A' | 1345 | 1313 | 0.19 | |||
5 | A' | 1184 | 1155 | 1.71 | |||
6 | A' | 959 | 936 | 1.79 | |||
7 | A' | 858 | 837 | 1.24 | |||
8 | A' | 855 | 834 | 18.26 | |||
9 | A' | 749 | 731 | 1.86 | |||
10 | A' | 613 | 598 | 1.75 | |||
11 | A' | 329 | 321 | 5.38 | |||
12 | A" | 3121 | 3046 | 0.19 | |||
13 | A" | 3032 | 2959 | 22.56 | |||
14 | A" | 1511 | 1474 | 2.29 | |||
15 | A" | 1350 | 1318 | 0.09 | |||
16 | A" | 1206 | 1177 | 0.03 | |||
17 | A" | 1116 | 1089 | 0.41 | |||
18 | A" | 925 | 903 | 0.17 | |||
19 | A" | 670 | 654 | 27.46 | |||
20 | A" | 623 | 608 | 16.74 | |||
21 | A" | 39 | 38 | 4.02 |
A | B | C |
---|---|---|
0.24503 | 0.22948 | 0.13241 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.547 | -1.118 | 0.000 |
O2 | 0.136 | -0.491 | 1.138 |
O3 | 0.136 | -0.491 | -1.138 |
C4 | 0.136 | 0.934 | 0.793 |
C5 | 0.136 | 0.934 | -0.793 |
H6 | 1.037 | 1.366 | 1.234 |
H7 | 1.037 | 1.366 | -1.234 |
H8 | -0.757 | 1.430 | 1.190 |
H9 | -0.757 | 1.430 | -1.190 |
O1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4687 | 1.4687 | 2.3038 | 2.3038 | 3.1948 | 3.1948 | 2.8207 | 2.8207 | O2 | 1.4687 | 2.2767 | 1.4660 | 2.3998 | 2.0661 | 3.1447 | 2.1193 | 3.1480 | O3 | 1.4687 | 2.2767 | 2.3998 | 1.4660 | 3.1447 | 2.0661 | 3.1480 | 2.1193 | C4 | 2.3038 | 1.4660 | 2.3998 | 1.5855 | 1.0923 | 2.2599 | 1.0964 | 2.2306 | C5 | 2.3038 | 2.3998 | 1.4660 | 1.5855 | 2.2599 | 1.0923 | 2.2306 | 1.0964 | H6 | 3.1948 | 2.0661 | 3.1447 | 1.0923 | 2.2599 | 2.4686 | 1.7956 | 3.0165 | H7 | 3.1948 | 3.1447 | 2.0661 | 2.2599 | 1.0923 | 2.4686 | 3.0165 | 1.7956 | H8 | 2.8207 | 2.1193 | 3.1480 | 1.0964 | 2.2306 | 1.7956 | 3.0165 | 2.3800 | H9 | 2.8207 | 3.1480 | 2.1193 | 2.2306 | 1.0964 | 3.0165 | 1.7956 | 2.3800 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 103.449 | O1 | O3 | C5 | 103.449 | |
O2 | O1 | O3 | 101.630 | O2 | C4 | C5 | 103.636 | |
O2 | C4 | H6 | 106.822 | O2 | C4 | H8 | 110.774 | |
O3 | C5 | C4 | 103.636 | O3 | C5 | H7 | 106.822 | |
O3 | C5 | H9 | 110.774 | C4 | C5 | H7 | 113.842 | |
C4 | C5 | H9 | 111.240 | C5 | C4 | H6 | 113.842 | |
C5 | C4 | H8 | 111.240 | H6 | C4 | H8 | 110.245 | |
H7 | C5 | H9 | 110.245 |