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 trans | 1A' |
hartrees | |
---|---|
Energy at 0K | -267.771155 |
Energy at 298.15K | -267.778426 |
HF Energy | -266.922407 |
Nuclear repulsion energy | 178.446888 |
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' | 3183 | 2977 | 22.87 | |||
2 | A' | 3140 | 2937 | 48.69 | |||
3 | A' | 3121 | 2919 | 17.36 | |||
4 | A' | 3102 | 2901 | 14.61 | |||
5 | A' | 1879 | 1757 | 344.27 | |||
6 | A' | 1557 | 1456 | 8.67 | |||
7 | A' | 1533 | 1433 | 2.63 | |||
8 | A' | 1477 | 1382 | 16.53 | |||
9 | A' | 1472 | 1376 | 3.35 | |||
10 | A' | 1435 | 1342 | 0.67 | |||
11 | A' | 1276 | 1194 | 461.38 | |||
12 | A' | 1169 | 1093 | 8.13 | |||
13 | A' | 1077 | 1007 | 14.61 | |||
14 | A' | 901 | 843 | 13.58 | |||
15 | A' | 818 | 765 | 3.33 | |||
16 | A' | 394 | 369 | 5.76 | |||
17 | A' | 240 | 224 | 7.18 | |||
18 | A" | 3194 | 2987 | 36.75 | |||
19 | A" | 3164 | 2959 | 5.82 | |||
20 | A" | 1512 | 1414 | 5.22 | |||
21 | A" | 1332 | 1246 | 1.92 | |||
22 | A" | 1217 | 1138 | 4.19 | |||
23 | A" | 1074 | 1004 | 0.26 | |||
24 | A" | 834 | 780 | 0.04 | |||
25 | A" | 336 | 314 | 24.18 | |||
26 | A" | 239 | 223 | 2.59 | |||
27 | A" | 66 | 62 | 0.57 |
A | B | C |
---|---|---|
0.60284 | 0.09742 | 0.08657 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.171 | -0.278 | 0.000 |
C2 | -0.686 | -0.565 | 0.000 |
O3 | 0.000 | 0.699 | 0.000 |
C4 | 1.330 | 0.627 | 0.000 |
O5 | 1.975 | -0.379 | 0.000 |
H6 | -2.723 | -1.218 | 0.000 |
H7 | -2.452 | 0.290 | 0.886 |
H8 | -2.452 | 0.290 | -0.886 |
H9 | -0.384 | -1.130 | -0.881 |
H10 | -0.384 | -1.130 | 0.881 |
H11 | 1.753 | 1.635 | 0.000 |
C1 | C2 | O3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5120 | 2.3802 | 3.6160 | 4.1470 | 1.0899 | 1.0889 | 1.0889 | 2.1664 | 2.1664 | 4.3654 | C2 | 1.5120 | 1.4378 | 2.3424 | 2.6677 | 2.1389 | 2.1527 | 2.1527 | 1.0896 | 1.0896 | 3.2848 | O3 | 2.3802 | 1.4378 | 1.3322 | 2.2500 | 3.3296 | 2.6392 | 2.6392 | 2.0662 | 2.0662 | 1.9877 | C4 | 3.6160 | 2.3424 | 1.3322 | 1.1950 | 4.4533 | 3.8996 | 3.8996 | 2.6087 | 2.6087 | 1.0931 | O5 | 4.1470 | 2.6677 | 2.2500 | 1.1950 | 4.7723 | 4.5645 | 4.5645 | 2.6285 | 2.6285 | 2.0263 | H6 | 1.0899 | 2.1389 | 3.3296 | 4.4533 | 4.7723 | 1.7689 | 1.7689 | 2.5005 | 2.5005 | 5.3079 | H7 | 1.0889 | 2.1527 | 2.6392 | 3.8996 | 4.5645 | 1.7689 | 1.7710 | 3.0682 | 2.5084 | 4.5035 | H8 | 1.0889 | 2.1527 | 2.6392 | 3.8996 | 4.5645 | 1.7689 | 1.7710 | 2.5084 | 3.0682 | 4.5035 | H9 | 2.1664 | 1.0896 | 2.0662 | 2.6087 | 2.6285 | 2.5005 | 3.0682 | 2.5084 | 1.7625 | 3.6046 | H10 | 2.1664 | 1.0896 | 2.0662 | 2.6087 | 2.6285 | 2.5005 | 2.5084 | 3.0682 | 1.7625 | 3.6046 | H11 | 4.3654 | 3.2848 | 1.9877 | 1.0931 | 2.0263 | 5.3079 | 4.5035 | 4.5035 | 3.6046 | 3.6046 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 107.562 | C1 | C2 | H9 | 111.730 | |
C1 | C2 | H10 | 111.730 | C2 | C1 | H6 | 109.507 | |
C2 | C1 | H7 | 110.670 | C2 | C1 | H8 | 110.670 | |
C2 | O3 | C4 | 115.424 | O3 | C2 | H9 | 108.899 | |
O3 | C2 | H10 | 108.899 | O3 | C4 | O5 | 125.734 | |
O3 | C4 | H11 | 109.685 | O5 | C4 | H11 | 124.581 | |
H6 | C1 | H7 | 108.557 | H6 | C1 | H8 | 108.557 | |
H7 | C1 | H8 | 108.825 | H9 | C2 | H10 | 107.957 |