Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -303.446723 |
Energy at 298.15K | -303.453397 |
HF Energy | -302.538076 |
Nuclear repulsion energy | 194.102613 |
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' | 3194 | 3028 | 27.86 | |||
2 | A' | 3115 | 2953 | 44.06 | |||
3 | A' | 1559 | 1478 | 0.20 | |||
4 | A' | 1400 | 1327 | 0.28 | |||
5 | A' | 1280 | 1213 | 1.62 | |||
6 | A' | 1066 | 1011 | 35.84 | |||
7 | A' | 975 | 924 | 13.21 | |||
8 | A' | 954 | 904 | 4.37 | |||
9 | A' | 883 | 837 | 0.95 | |||
10 | A' | 733 | 695 | 2.32 | |||
11 | A' | 420 | 398 | 4.40 | |||
12 | A" | 3177 | 3012 | 0.59 | |||
13 | A" | 3106 | 2944 | 21.87 | |||
14 | A" | 1540 | 1460 | 0.50 | |||
15 | A" | 1393 | 1320 | 0.42 | |||
16 | A" | 1249 | 1184 | 0.01 | |||
17 | A" | 1192 | 1130 | 0.01 | |||
18 | A" | 1077 | 1021 | 2.46 | |||
19 | A" | 846 | 802 | 25.95 | |||
20 | A" | 746 | 707 | 5.02 | |||
21 | A" | 125 | 119 | 3.32 |
A | B | C |
---|---|---|
0.27612 | 0.25601 | 0.14901 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.558 | -1.042 | 0.000 |
O2 | 0.139 | -0.490 | 1.097 |
O3 | 0.139 | -0.490 | -1.097 |
C4 | 0.139 | 0.895 | 0.775 |
C5 | 0.139 | 0.895 | -0.775 |
H6 | 1.040 | 1.323 | 1.208 |
H7 | 1.040 | 1.323 | -1.208 |
H8 | -0.747 | 1.393 | 1.173 |
H9 | -0.747 | 1.393 | -1.173 |
O1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4119 | 1.4119 | 2.1998 | 2.1998 | 3.0997 | 3.0997 | 2.7101 | 2.7101 | O2 | 1.4119 | 2.1930 | 1.4213 | 2.3279 | 2.0272 | 3.0674 | 2.0823 | 3.0791 | O3 | 1.4119 | 2.1930 | 2.3279 | 1.4213 | 3.0674 | 2.0272 | 3.0791 | 2.0823 | C4 | 2.1998 | 1.4213 | 2.3279 | 1.5498 | 1.0879 | 2.2201 | 1.0917 | 2.1972 | C5 | 2.1998 | 2.3279 | 1.4213 | 1.5498 | 2.2201 | 1.0879 | 2.1972 | 1.0917 | H6 | 3.0997 | 2.0272 | 3.0674 | 1.0879 | 2.2201 | 2.4167 | 1.7892 | 2.9783 | H7 | 3.0997 | 3.0674 | 2.0272 | 2.2201 | 1.0879 | 2.4167 | 2.9783 | 1.7892 | H8 | 2.7101 | 2.0823 | 3.0791 | 1.0917 | 2.1972 | 1.7892 | 2.9783 | 2.3459 | H9 | 2.7101 | 3.0791 | 2.0823 | 2.1972 | 1.0917 | 2.9783 | 1.7892 | 2.3459 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 101.870 | O1 | O3 | C5 | 101.870 | |
O2 | O1 | O3 | 101.906 | O2 | C4 | C5 | 103.078 | |
O2 | C4 | H6 | 107.028 | O2 | C4 | H8 | 111.238 | |
O3 | C5 | C4 | 103.078 | O3 | C5 | H7 | 107.028 | |
O3 | C5 | H9 | 111.238 | C4 | C5 | H7 | 113.478 | |
C4 | C5 | H9 | 111.384 | C5 | C4 | H6 | 113.478 | |
C5 | C4 | H8 | 111.384 | H6 | C4 | H8 | 110.346 | |
H7 | C5 | H9 | 110.346 |