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 | -301.439946 |
Energy at 298.15K | -301.445596 |
HF Energy | -300.961639 |
Nuclear repulsion energy | 178.027807 |
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' | 3676 | 3425 | 44.56 | |||
2 | A' | 3644 | 3394 | 30.26 | |||
3 | A' | 3141 | 2926 | 13.47 | |||
4 | A' | 1860 | 1732 | 184.73 | |||
5 | A' | 1626 | 1515 | 11.17 | |||
6 | A' | 1532 | 1427 | 32.75 | |||
7 | A' | 1434 | 1336 | 97.90 | |||
8 | A' | 1376 | 1282 | 45.75 | |||
9 | A' | 1183 | 1102 | 226.28 | |||
10 | A' | 1091 | 1016 | 139.04 | |||
11 | A' | 870 | 811 | 39.61 | |||
12 | A' | 667 | 621 | 24.44 | |||
13 | A' | 479 | 446 | 30.60 | |||
14 | A' | 284 | 264 | 7.99 | |||
15 | A" | 3171 | 2954 | 19.70 | |||
16 | A" | 1286 | 1198 | 0.94 | |||
17 | A" | 1121 | 1044 | 1.55 | |||
18 | A" | 665 | 620 | 198.34 | |||
19 | A" | 533 | 497 | 20.48 | |||
20 | A" | 313 | 292 | 100.52 | |||
21 | A" | 79 | 74 | 25.95 |
A | B | C |
---|---|---|
0.34864 | 0.13351 | 0.09831 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.615 | -0.864 | 0.000 |
C2 | 0.000 | 0.520 | 0.000 |
O3 | -0.951 | 1.496 | 0.000 |
O4 | 1.201 | 0.734 | 0.000 |
O5 | 0.430 | -1.859 | 0.000 |
H6 | -1.249 | -0.958 | 0.884 |
H7 | -1.249 | -0.958 | -0.884 |
H8 | 1.287 | -1.375 | 0.000 |
H9 | -0.534 | 2.386 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5151 | 2.3840 | 2.4192 | 1.4420 | 1.0914 | 1.0914 | 1.9687 | 3.2516 | C2 | 1.5151 | 1.3625 | 1.2199 | 2.4177 | 2.1271 | 2.1271 | 2.2907 | 1.9407 | O3 | 2.3840 | 1.3625 | 2.2832 | 3.6277 | 2.6245 | 2.6245 | 3.6400 | 0.9836 | O4 | 2.4192 | 1.2199 | 2.2832 | 2.7055 | 3.1055 | 3.1055 | 2.1109 | 2.3955 | O5 | 1.4420 | 2.4177 | 3.6277 | 2.7055 | 2.0997 | 2.0997 | 0.9844 | 4.3530 | H6 | 1.0914 | 2.1271 | 2.6245 | 3.1055 | 2.0997 | 1.7672 | 2.7170 | 3.5318 | H7 | 1.0914 | 2.1271 | 2.6245 | 3.1055 | 2.0997 | 1.7672 | 2.7170 | 3.5318 | H8 | 1.9687 | 2.2907 | 3.6400 | 2.1109 | 0.9844 | 2.7170 | 2.7170 | 4.1785 | H9 | 3.2516 | 1.9407 | 0.9836 | 2.3955 | 4.3530 | 3.5318 | 3.5318 | 4.1785 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 111.772 | C1 | C2 | O4 | 124.033 | |
C1 | O5 | H8 | 106.944 | C2 | C1 | O5 | 109.668 | |
C2 | C1 | H6 | 108.287 | C2 | C1 | H7 | 108.287 | |
C2 | O3 | H9 | 110.577 | O3 | C2 | O4 | 124.196 | |
O5 | C1 | H6 | 111.198 | O5 | C1 | H7 | 111.198 | |
H6 | C1 | H7 | 108.104 |