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 | -267.666786 |
Energy at 298.15K | -267.674078 |
HF Energy | -266.848001 |
Nuclear repulsion energy | 177.784681 |
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' | 3194 | 3004 | 19.24 | |||
2 | A' | 3124 | 2938 | 57.27 | |||
3 | A' | 3114 | 2928 | 22.88 | |||
4 | A' | 3102 | 2917 | 16.29 | |||
5 | A' | 1900 | 1787 | 302.44 | |||
6 | A' | 1532 | 1441 | 6.65 | |||
7 | A' | 1506 | 1416 | 2.02 | |||
8 | A' | 1451 | 1364 | 18.01 | |||
9 | A' | 1436 | 1350 | 4.12 | |||
10 | A' | 1403 | 1319 | 0.79 | |||
11 | A' | 1274 | 1198 | 441.90 | |||
12 | A' | 1156 | 1087 | 9.90 | |||
13 | A' | 1082 | 1018 | 14.76 | |||
14 | A' | 895 | 842 | 10.30 | |||
15 | A' | 813 | 764 | 4.97 | |||
16 | A' | 391 | 368 | 6.48 | |||
17 | A' | 239 | 225 | 6.23 | |||
18 | A" | 3200 | 3009 | 29.95 | |||
19 | A" | 3163 | 2974 | 13.87 | |||
20 | A" | 1490 | 1401 | 5.26 | |||
21 | A" | 1316 | 1237 | 1.74 | |||
22 | A" | 1197 | 1126 | 4.73 | |||
23 | A" | 1077 | 1013 | 0.39 | |||
24 | A" | 818 | 769 | 0.25 | |||
25 | A" | 346 | 326 | 20.33 | |||
26 | A" | 247 | 232 | 2.83 | |||
27 | A" | 78 | 73 | 0.40 |
A | B | C |
---|---|---|
0.59270 | 0.09731 | 0.08633 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.174 | -0.267 | 0.000 |
C2 | -0.684 | -0.560 | 0.000 |
O3 | 0.000 | 0.706 | 0.000 |
C4 | 1.336 | 0.619 | 0.000 |
O5 | 1.972 | -0.398 | 0.000 |
H6 | -2.742 | -1.211 | 0.000 |
H7 | -2.455 | 0.312 | 0.893 |
H8 | -2.455 | 0.312 | -0.893 |
H9 | -0.380 | -1.136 | -0.889 |
H10 | -0.380 | -1.136 | 0.889 |
H11 | 1.768 | 1.638 | 0.000 |
C1 | C2 | O3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5186 | 2.3821 | 3.6205 | 4.1486 | 1.1014 | 1.1011 | 1.1011 | 2.1829 | 2.1829 | 4.3787 | C2 | 1.5186 | 1.4393 | 2.3392 | 2.6615 | 2.1583 | 2.1669 | 2.1669 | 1.1020 | 1.1020 | 3.2934 | O3 | 2.3821 | 1.4393 | 1.3390 | 2.2605 | 3.3457 | 2.6425 | 2.6425 | 2.0805 | 2.0805 | 1.9988 | C4 | 3.6205 | 2.3392 | 1.3390 | 1.1997 | 4.4699 | 3.9075 | 3.9075 | 2.6105 | 2.6105 | 1.1069 | O5 | 4.1486 | 2.6615 | 2.2605 | 1.1997 | 4.7839 | 4.5725 | 4.5725 | 2.6205 | 2.6205 | 2.0463 | H6 | 1.1014 | 2.1583 | 3.3457 | 4.4699 | 4.7839 | 1.7886 | 1.7886 | 2.5250 | 2.5250 | 5.3348 | H7 | 1.1011 | 2.1669 | 2.6425 | 3.9075 | 4.5725 | 1.7886 | 1.7867 | 3.0953 | 2.5308 | 4.5163 | H8 | 1.1011 | 2.1669 | 2.6425 | 3.9075 | 4.5725 | 1.7886 | 1.7867 | 2.5308 | 3.0953 | 4.5163 | H9 | 2.1829 | 1.1020 | 2.0805 | 2.6105 | 2.6205 | 2.5250 | 3.0953 | 2.5308 | 1.7775 | 3.6194 | H10 | 2.1829 | 1.1020 | 2.0805 | 2.6105 | 2.6205 | 2.5250 | 2.5308 | 3.0953 | 1.7775 | 3.6194 | H11 | 4.3787 | 3.2934 | 1.9988 | 1.1069 | 2.0463 | 5.3348 | 4.5163 | 4.5163 | 3.6194 | 3.6194 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 107.257 | C1 | C2 | H9 | 111.831 | |
C1 | C2 | H10 | 111.831 | C2 | C1 | H6 | 109.908 | |
C2 | C1 | H7 | 110.613 | C2 | C1 | H8 | 110.613 | |
C2 | O3 | C4 | 114.644 | O3 | C2 | H9 | 109.184 | |
O3 | C2 | H10 | 109.184 | O3 | C4 | O5 | 125.763 | |
O3 | C4 | H11 | 109.247 | O5 | C4 | H11 | 124.990 | |
H6 | C1 | H7 | 108.596 | H6 | C1 | H8 | 108.596 | |
H7 | C1 | H8 | 108.456 | H9 | C2 | H10 | 107.513 |