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 | -267.916064 |
Energy at 298.15K | -267.922837 |
HF Energy | -266.947207 |
Nuclear repulsion energy | 182.018998 |
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' | 3227 | 3071 | 4.64 | |||
2 | A' | 3226 | 3070 | 8.53 | |||
3 | A' | 3105 | 2954 | 5.82 | |||
4 | A' | 3102 | 2952 | 22.04 | |||
5 | A' | 1800 | 1713 | 212.17 | |||
6 | A' | 1521 | 1447 | 9.44 | |||
7 | A' | 1491 | 1419 | 19.18 | |||
8 | A' | 1485 | 1413 | 10.64 | |||
9 | A' | 1409 | 1340 | 63.77 | |||
10 | A' | 1288 | 1225 | 328.23 | |||
11 | A' | 1222 | 1163 | 1.21 | |||
12 | A' | 1093 | 1040 | 66.32 | |||
13 | A' | 997 | 949 | 1.63 | |||
14 | A' | 867 | 825 | 23.16 | |||
15 | A' | 649 | 618 | 6.11 | |||
16 | A' | 425 | 405 | 5.63 | |||
17 | A' | 291 | 276 | 11.81 | |||
18 | A" | 3193 | 3038 | 14.69 | |||
19 | A" | 3189 | 3034 | 2.35 | |||
20 | A" | 1508 | 1435 | 9.08 | |||
21 | A" | 1496 | 1423 | 7.37 | |||
22 | A" | 1194 | 1136 | 1.29 | |||
23 | A" | 1072 | 1020 | 4.71 | |||
24 | A" | 610 | 580 | 4.45 | |||
25 | A" | 182 | 173 | 6.32 | |||
26 | A" | 149 | 142 | 0.62 | |||
27 | A" | 45 | 43 | 0.26 |
A | B | C |
---|---|---|
0.34104 | 0.14061 | 0.10338 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.122 | 1.470 | 0.000 |
C2 | 0.000 | 0.491 | 0.000 |
O3 | -1.182 | 0.756 | 0.000 |
O4 | 0.489 | -0.772 | 0.000 |
C5 | -0.518 | -1.776 | 0.000 |
H6 | 0.721 | 2.477 | 0.000 |
H7 | 1.745 | 1.322 | 0.879 |
H8 | 1.745 | 1.322 | -0.879 |
H9 | -0.001 | -2.729 | 0.000 |
H10 | -1.146 | -1.687 | 0.883 |
H11 | -1.146 | -1.687 | -0.883 |
C1 | C2 | O3 | O4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4892 | 2.4124 | 2.3295 | 3.6365 | 1.0843 | 1.0875 | 1.0875 | 4.3463 | 3.9867 | 3.9867 | C2 | 1.4892 | 1.2111 | 1.3542 | 2.3250 | 2.1131 | 2.1238 | 2.1238 | 3.2197 | 2.6150 | 2.6150 | O3 | 2.4124 | 1.2111 | 2.2637 | 2.6166 | 2.5663 | 3.1085 | 3.1085 | 3.6789 | 2.5976 | 2.5976 | O4 | 2.3295 | 1.3542 | 2.2637 | 1.4219 | 3.2574 | 2.5956 | 2.5956 | 2.0173 | 2.0716 | 2.0716 | C5 | 3.6365 | 2.3250 | 2.6166 | 1.4219 | 4.4297 | 3.9362 | 3.9362 | 1.0845 | 1.0871 | 1.0871 | H6 | 1.0843 | 2.1131 | 2.5663 | 3.2574 | 4.4297 | 1.7763 | 1.7763 | 5.2558 | 4.6486 | 4.6486 | H7 | 1.0875 | 2.1238 | 3.1085 | 2.5956 | 3.9362 | 1.7763 | 1.7582 | 4.4983 | 4.1737 | 4.5304 | H8 | 1.0875 | 2.1238 | 3.1085 | 2.5956 | 3.9362 | 1.7763 | 1.7582 | 4.4983 | 4.5304 | 4.1737 | H9 | 4.3463 | 3.2197 | 3.6789 | 2.0173 | 1.0845 | 5.2558 | 4.4983 | 4.4983 | 1.7822 | 1.7822 | H10 | 3.9867 | 2.6150 | 2.5976 | 2.0716 | 1.0871 | 4.6486 | 4.1737 | 4.5304 | 1.7822 | 1.7656 | H11 | 3.9867 | 2.6150 | 2.5976 | 2.0716 | 1.0871 | 4.6486 | 4.5304 | 4.1737 | 1.7822 | 1.7656 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.291 | C1 | C2 | O4 | 109.927 | |
C2 | C1 | H6 | 109.381 | C2 | C1 | H7 | 110.038 | |
C2 | C1 | H8 | 110.038 | C2 | O4 | C5 | 113.733 | |
O3 | C2 | O4 | 123.782 | O4 | C5 | H9 | 106.414 | |
O4 | C5 | H10 | 110.607 | O4 | C5 | H11 | 110.607 | |
H6 | C1 | H7 | 109.750 | H6 | C1 | H8 | 109.750 | |
H7 | C1 | H8 | 107.865 | H9 | C5 | H10 | 110.304 | |
H9 | C5 | H11 | 110.304 | H10 | C5 | H11 | 108.602 |