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 | -154.787073 |
Energy at 298.15K | -154.793737 |
HF Energy | -154.145589 |
Nuclear repulsion energy | 81.900313 |
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' | 3879 | 3733 | 29.44 | |||
2 | A' | 3134 | 3016 | 25.90 | |||
3 | A' | 3058 | 2943 | 14.25 | |||
4 | A' | 3022 | 2908 | 57.40 | |||
5 | A' | 1552 | 1493 | 1.47 | |||
6 | A' | 1524 | 1467 | 2.33 | |||
7 | A' | 1476 | 1420 | 12.06 | |||
8 | A' | 1423 | 1369 | 0.93 | |||
9 | A' | 1290 | 1241 | 69.03 | |||
10 | A' | 1128 | 1086 | 35.25 | |||
11 | A' | 1061 | 1021 | 46.33 | |||
12 | A' | 917 | 882 | 11.17 | |||
13 | A' | 418 | 402 | 10.56 | |||
14 | A" | 3139 | 3021 | 29.03 | |||
15 | A" | 3054 | 2939 | 38.32 | |||
16 | A" | 1507 | 1450 | 5.20 | |||
17 | A" | 1318 | 1269 | 0.00 | |||
18 | A" | 1197 | 1152 | 3.03 | |||
19 | A" | 826 | 795 | 0.04 | |||
20 | A" | 282 | 271 | 72.32 | |||
21 | A" | 236 | 227 | 41.68 |
A | B | C |
---|---|---|
1.17489 | 0.31371 | 0.27291 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.170 | -0.404 | 0.000 |
C2 | 0.000 | 0.556 | 0.000 |
O3 | -1.192 | -0.220 | 0.000 |
H4 | -1.942 | 0.377 | 0.000 |
H5 | 2.111 | 0.148 | 0.000 |
H6 | 1.138 | -1.041 | 0.884 |
H7 | 1.138 | -1.041 | -0.884 |
H8 | 0.037 | 1.200 | 0.886 |
H9 | 0.037 | 1.200 | -0.886 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5132 | 2.3689 | 3.2080 | 1.0910 | 1.0905 | 1.0905 | 2.1535 | 2.1535 | C2 | 1.5132 | 1.4227 | 1.9502 | 2.1502 | 2.1511 | 2.1511 | 1.0953 | 1.0953 | O3 | 2.3689 | 1.4227 | 0.9584 | 3.3236 | 2.6236 | 2.6236 | 2.0765 | 2.0765 | H4 | 3.2080 | 1.9502 | 0.9584 | 4.0594 | 3.5036 | 3.5036 | 2.3192 | 2.3192 | H5 | 1.0910 | 2.1502 | 3.3236 | 4.0594 | 1.7727 | 1.7727 | 2.4883 | 2.4883 | H6 | 1.0905 | 2.1511 | 2.6236 | 3.5036 | 1.7727 | 1.7688 | 2.4961 | 3.0601 | H7 | 1.0905 | 2.1511 | 2.6236 | 3.5036 | 1.7727 | 1.7688 | 3.0601 | 2.4961 | H8 | 2.1535 | 1.0953 | 2.0765 | 2.3192 | 2.4883 | 2.4961 | 3.0601 | 1.7715 | H9 | 2.1535 | 1.0953 | 2.0765 | 2.3192 | 2.4883 | 3.0601 | 2.4961 | 1.7715 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 107.542 | C1 | C2 | H8 | 110.264 | |
C1 | C2 | H9 | 110.264 | C2 | C1 | H5 | 110.261 | |
C2 | C1 | H6 | 110.364 | C2 | C1 | H7 | 110.364 | |
C2 | O3 | H4 | 108.400 | O3 | C2 | H8 | 110.427 | |
O3 | C2 | H9 | 110.427 | H5 | C1 | H6 | 108.704 | |
H5 | C1 | H7 | 108.704 | H6 | C1 | H7 | 108.390 | |
H8 | C2 | H9 | 107.929 |