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 | -154.749094 |
Energy at 298.15K | -154.755761 |
HF Energy | -154.149171 |
Nuclear repulsion energy | 82.044498 |
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' | 3869 | 3682 | 35.91 | 93.21 | 0.24 | 0.38 |
2 | A' | 3180 | 3026 | 18.73 | 51.43 | 0.75 | 0.86 |
3 | A' | 3089 | 2939 | 12.30 | 148.65 | 0.01 | 0.01 |
4 | A' | 3049 | 2901 | 57.47 | 125.89 | 0.08 | 0.15 |
5 | A' | 1545 | 1470 | 1.32 | 3.15 | 0.71 | 0.83 |
6 | A' | 1517 | 1443 | 2.51 | 10.00 | 0.75 | 0.86 |
7 | A' | 1467 | 1396 | 11.56 | 3.24 | 0.34 | 0.50 |
8 | A' | 1409 | 1340 | 2.19 | 0.08 | 0.41 | 0.58 |
9 | A' | 1278 | 1216 | 63.63 | 1.95 | 0.72 | 0.84 |
10 | A' | 1124 | 1070 | 37.89 | 5.51 | 0.54 | 0.70 |
11 | A' | 1057 | 1005 | 46.37 | 5.02 | 0.14 | 0.24 |
12 | A' | 915 | 870 | 12.55 | 5.24 | 0.26 | 0.41 |
13 | A' | 417 | 396 | 10.73 | 0.28 | 0.66 | 0.80 |
14 | A" | 3185 | 3031 | 21.19 | 37.34 | 0.75 | 0.86 |
15 | A" | 3091 | 2941 | 41.01 | 85.70 | 0.75 | 0.86 |
16 | A" | 1498 | 1425 | 5.62 | 7.22 | 0.75 | 0.86 |
17 | A" | 1316 | 1252 | 0.01 | 6.79 | 0.75 | 0.86 |
18 | A" | 1190 | 1132 | 3.37 | 0.78 | 0.75 | 0.86 |
19 | A" | 823 | 783 | 0.04 | 0.09 | 0.75 | 0.86 |
20 | A" | 292 | 278 | 75.09 | 1.73 | 0.75 | 0.86 |
21 | A" | 241 | 229 | 43.04 | 0.48 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.17427 | 0.31567 | 0.27423 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.169 | -0.400 | 0.000 |
C2 | 0.000 | 0.557 | 0.000 |
O3 | -1.191 | -0.224 | 0.000 |
H4 | -1.941 | 0.375 | 0.000 |
H5 | 2.110 | 0.148 | 0.000 |
H6 | 1.134 | -1.034 | 0.882 |
H7 | 1.134 | -1.034 | -0.882 |
H8 | 0.040 | 1.199 | 0.883 |
H9 | 0.040 | 1.199 | -0.883 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5102 | 2.3665 | 3.2048 | 1.0884 | 1.0875 | 1.0875 | 2.1472 | 2.1472 | C2 | 1.5102 | 1.4243 | 1.9493 | 2.1488 | 2.1439 | 2.1439 | 1.0930 | 1.0930 | O3 | 2.3665 | 1.4243 | 0.9599 | 3.3216 | 2.6156 | 2.6156 | 2.0788 | 2.0788 | H4 | 3.2048 | 1.9493 | 0.9599 | 4.0568 | 3.4958 | 3.4958 | 2.3199 | 2.3199 | H5 | 1.0884 | 2.1488 | 3.3216 | 4.0568 | 1.7686 | 1.7686 | 2.4837 | 2.4837 | H6 | 1.0875 | 2.1439 | 2.6156 | 3.4958 | 1.7686 | 1.7648 | 2.4869 | 3.0501 | H7 | 1.0875 | 2.1439 | 2.6156 | 3.4958 | 1.7686 | 1.7648 | 3.0501 | 2.4869 | H8 | 2.1472 | 1.0930 | 2.0788 | 2.3199 | 2.4837 | 2.4869 | 3.0501 | 1.7669 | H9 | 2.1472 | 1.0930 | 2.0788 | 2.3199 | 2.4837 | 3.0501 | 2.4869 | 1.7669 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 107.465 | C1 | C2 | H8 | 110.111 | |
C1 | C2 | H9 | 110.111 | C2 | C1 | H5 | 110.516 | |
C2 | C1 | H6 | 110.169 | C2 | C1 | H7 | 110.169 | |
C2 | O3 | H4 | 108.100 | O3 | C2 | H8 | 110.653 | |
O3 | C2 | H9 | 110.653 | H5 | C1 | H6 | 108.736 | |
H5 | C1 | H7 | 108.736 | H6 | C1 | H7 | 108.463 | |
H8 | C2 | H9 | 107.860 |