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 | -267.188286 |
Energy at 298.15K | -267.193707 |
HF Energy | -267.188286 |
Nuclear repulsion energy | 171.349890 |
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' | 3096 | 2987 | 4.56 | |||
2 | A' | 3076 | 2968 | 37.18 | |||
3 | A' | 1925 | 1858 | 413.40 | |||
4 | A' | 1529 | 1476 | 2.16 | |||
5 | A' | 1464 | 1413 | 7.58 | |||
6 | A' | 1348 | 1300 | 21.52 | |||
7 | A' | 1223 | 1180 | 8.98 | |||
8 | A' | 1107 | 1068 | 132.90 | |||
9 | A' | 1017 | 981 | 1.44 | |||
10 | A' | 944 | 911 | 88.83 | |||
11 | A' | 894 | 863 | 1.10 | |||
12 | A' | 747 | 721 | 0.95 | |||
13 | A' | 488 | 471 | 3.24 | |||
14 | A" | 3158 | 3047 | 11.40 | |||
15 | A" | 3134 | 3025 | 12.24 | |||
16 | A" | 1204 | 1162 | 0.02 | |||
17 | A" | 1156 | 1116 | 0.72 | |||
18 | A" | 1055 | 1018 | 2.83 | |||
19 | A" | 791 | 763 | 1.99 | |||
20 | A" | 513 | 495 | 2.80 | |||
21 | A" | 180 | 174 | 0.00 |
A | B | C |
---|---|---|
0.41418 | 0.17421 | 0.12868 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -1.035 | -0.280 | 0.000 |
C2 | 0.000 | 0.628 | 0.000 |
O3 | -0.078 | 1.817 | 0.000 |
C4 | 1.091 | -0.445 | 0.000 |
H5 | 1.719 | -0.445 | 0.892 |
H6 | 1.719 | -0.445 | -0.892 |
C7 | -0.101 | -1.413 | 0.000 |
H8 | -0.238 | -2.017 | -0.898 |
H9 | -0.238 | -2.017 | 0.898 |
O1 | C2 | O3 | C4 | H5 | H6 | C7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.3769 | 2.3055 | 2.1317 | 2.8990 | 2.8990 | 1.4676 | 2.1113 | 2.1113 | C2 | 1.3769 | 1.1915 | 1.5302 | 2.2144 | 2.2144 | 2.0436 | 2.8039 | 2.8039 | O3 | 2.3055 | 1.1915 | 2.5462 | 3.0239 | 3.0239 | 3.2301 | 3.9414 | 3.9414 | C4 | 2.1317 | 1.5302 | 2.5462 | 1.0912 | 1.0912 | 1.5354 | 2.2461 | 2.2461 | H5 | 2.8990 | 2.2144 | 3.0239 | 1.0912 | 1.7848 | 2.2458 | 3.0832 | 2.5098 | H6 | 2.8990 | 2.2144 | 3.0239 | 1.0912 | 1.7848 | 2.2458 | 2.5098 | 3.0832 | C7 | 1.4676 | 2.0436 | 3.2301 | 1.5354 | 2.2458 | 2.2458 | 1.0913 | 1.0913 | H8 | 2.1113 | 2.8039 | 3.9414 | 2.2461 | 3.0832 | 2.5098 | 1.0913 | 1.7967 | H9 | 2.1113 | 2.8039 | 3.9414 | 2.2461 | 2.5098 | 3.0832 | 1.0913 | 1.7967 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O3 | 127.543 | O1 | C2 | C4 | 94.177 | |
O1 | C7 | C4 | 90.420 | O1 | C7 | H8 | 110.329 | |
O1 | C7 | H9 | 110.329 | C2 | O1 | C7 | 91.791 | |
C2 | C4 | H5 | 114.245 | C2 | C4 | H6 | 114.245 | |
C2 | C4 | C7 | 83.613 | O3 | C2 | C4 | 138.280 | |
C4 | C7 | H8 | 116.522 | C4 | C7 | H9 | 116.522 | |
H5 | C4 | H6 | 109.737 | H5 | C4 | C7 | 116.508 | |
H6 | C4 | C7 | 116.508 | H8 | C7 | H9 | 110.808 |