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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -230.774019 |
| Energy at 298.15K | -230.781119 |
| HF Energy | -229.873004 |
| Nuclear repulsion energy | 174.244001 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3260 | 3107 | 4.45 | |||
| 2 | A1 | 3045 | 2901 | 3.49 | |||
| 3 | A1 | 1663 | 1584 | 0.00 | |||
| 4 | A1 | 1541 | 1468 | 1.70 | |||
| 5 | A1 | 1396 | 1330 | 3.37 | |||
| 6 | A1 | 1111 | 1059 | 0.74 | |||
| 7 | A1 | 1010 | 963 | 9.66 | |||
| 8 | A1 | 916 | 873 | 21.19 | |||
| 9 | A1 | 748 | 713 | 6.32 | |||
| 10 | A2 | 3080 | 2935 | 0.00 | |||
| 11 | A2 | 1237 | 1178 | 0.00 | |||
| 12 | A2 | 1064 | 1014 | 0.00 | |||
| 13 | A2 | 946 | 902 | 0.00 | |||
| 14 | A2 | 391 | 373 | 0.00 | |||
| 15 | B1 | 3081 | 2936 | 54.92 | |||
| 16 | B1 | 1191 | 1135 | 2.11 | |||
| 17 | B1 | 1031 | 983 | 15.93 | |||
| 18 | B1 | 678 | 646 | 38.60 | |||
| 19 | B1 | 66 | 63 | 9.70 | |||
| 20 | B2 | 3236 | 3083 | 1.30 | |||
| 21 | B2 | 3042 | 2899 | 120.47 | |||
| 22 | B2 | 1532 | 1459 | 0.35 | |||
| 23 | B2 | 1376 | 1312 | 5.28 | |||
| 24 | B2 | 1333 | 1270 | 0.24 | |||
| 25 | B2 | 1127 | 1074 | 100.15 | |||
| 26 | B2 | 936 | 892 | 0.01 | |||
| 27 | B2 | 809 | 771 | 1.67 |
| A | B | C |
|---|---|---|
| 0.26758 | 0.26467 | 0.14005 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 1.187 |
| C2 | 0.000 | 1.172 | 0.368 |
| C3 | 0.000 | 0.666 | -1.040 |
| C4 | 0.000 | -0.666 | -1.040 |
| C5 | 0.000 | -1.172 | 0.368 |
| H6 | 0.885 | 1.774 | 0.595 |
| H7 | -0.885 | 1.774 | 0.595 |
| H8 | -0.885 | -1.774 | 0.595 |
| H9 | 0.885 | -1.774 | 0.595 |
| H10 | 0.000 | 1.311 | -1.907 |
| H11 | 0.000 | -1.311 | -1.907 |
| O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4302 | 2.3251 | 2.3251 | 1.4302 | 2.0696 | 2.0696 | 2.0696 | 2.0696 | 3.3602 | 3.3602 | C2 | 1.4302 | 1.4967 | 2.3162 | 2.3448 | 1.0943 | 1.0943 | 3.0852 | 3.0852 | 2.2792 | 3.3676 | C3 | 2.3251 | 1.4967 | 1.3326 | 2.3162 | 2.1646 | 2.1646 | 3.0683 | 3.0683 | 1.0797 | 2.1584 | C4 | 2.3251 | 2.3162 | 1.3326 | 1.4967 | 3.0683 | 3.0683 | 2.1646 | 2.1646 | 2.1584 | 1.0797 | C5 | 1.4302 | 2.3448 | 2.3162 | 1.4967 | 3.0852 | 3.0852 | 1.0943 | 1.0943 | 3.3676 | 2.2792 | H6 | 2.0696 | 1.0943 | 2.1646 | 3.0683 | 3.0852 | 1.7708 | 3.9659 | 3.5486 | 2.6939 | 4.0692 | H7 | 2.0696 | 1.0943 | 2.1646 | 3.0683 | 3.0852 | 1.7708 | 3.5486 | 3.9659 | 2.6939 | 4.0692 | H8 | 2.0696 | 3.0852 | 3.0683 | 2.1646 | 1.0943 | 3.9659 | 3.5486 | 1.7708 | 4.0692 | 2.6939 | H9 | 2.0696 | 3.0852 | 3.0683 | 2.1646 | 1.0943 | 3.5486 | 3.9659 | 1.7708 | 4.0692 | 2.6939 | H10 | 3.3602 | 2.2792 | 1.0797 | 2.1584 | 3.3676 | 2.6939 | 2.6939 | 4.0692 | 4.0692 | 2.6211 | H11 | 3.3602 | 3.3676 | 2.1584 | 1.0797 | 2.2792 | 4.0692 | 4.0692 | 2.6939 | 2.6939 | 2.6211 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 105.177 | O1 | C2 | H6 | 109.408 | |
| O1 | C2 | H7 | 109.408 | O1 | C5 | C4 | 105.177 | |
| O1 | C5 | H8 | 109.408 | O1 | C5 | H9 | 109.408 | |
| C2 | O1 | C5 | 110.120 | C2 | C3 | C4 | 109.763 | |
| C2 | C3 | H10 | 123.604 | C3 | C2 | H6 | 112.386 | |
| C3 | C2 | H7 | 112.386 | C3 | C4 | C5 | 109.763 | |
| C3 | C4 | H11 | 126.633 | C4 | C3 | H10 | 126.633 | |
| C4 | C5 | H8 | 112.386 | C4 | C5 | H9 | 112.386 | |
| C5 | C4 | H11 | 123.604 | H6 | C2 | H7 | 108.012 | |
| H8 | C5 | H9 | 108.012 |