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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -378.312575 |
Energy at 298.15K | -378.315842 |
HF Energy | -377.253667 |
Nuclear repulsion energy | 273.485994 |
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 | 3314 | 3150 | 1.12 | |||
2 | A1 | 1903 | 1809 | 45.28 | |||
3 | A1 | 1644 | 1563 | 3.34 | |||
4 | A1 | 1294 | 1230 | 159.20 | |||
5 | A1 | 1063 | 1011 | 18.54 | |||
6 | A1 | 885 | 841 | 6.42 | |||
7 | A1 | 629 | 598 | 0.37 | |||
8 | A1 | 403 | 383 | 9.15 | |||
9 | A2 | 964 | 916 | 0.00 | |||
10 | A2 | 772 | 733 | 0.00 | |||
11 | A2 | 255 | 242 | 0.00 | |||
12 | B1 | 857 | 815 | 67.27 | |||
13 | B1 | 642 | 610 | 0.04 | |||
14 | B1 | 163 | 155 | 1.81 | |||
15 | B2 | 3292 | 3128 | 1.14 | |||
16 | B2 | 1849 | 1757 | 430.90 | |||
17 | B2 | 1333 | 1267 | 0.02 | |||
18 | B2 | 1071 | 1018 | 99.24 | |||
19 | B2 | 914 | 869 | 142.01 | |||
20 | B2 | 704 | 669 | 34.86 | |||
21 | B2 | 559 | 532 | 4.99 |
A | B | C |
---|---|---|
0.22647 | 0.08126 | 0.05980 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.976 |
C2 | 0.000 | 1.132 | 0.160 |
C3 | 0.000 | -1.132 | 0.160 |
O4 | 0.000 | 2.250 | 0.602 |
O5 | 0.000 | -2.250 | 0.602 |
C6 | 0.000 | 0.674 | -1.263 |
C7 | 0.000 | -0.674 | -1.263 |
H8 | 0.000 | 1.370 | -2.101 |
H9 | 0.000 | -1.370 | -2.101 |
O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.3950 | 1.3950 | 2.2813 | 2.2813 | 2.3379 | 2.3379 | 3.3684 | 3.3684 | C2 | 1.3950 | 2.2638 | 1.2025 | 3.4110 | 1.4951 | 2.2994 | 2.2743 | 3.3729 | C3 | 1.3950 | 2.2638 | 3.4110 | 1.2025 | 2.2994 | 1.4951 | 3.3729 | 2.2743 | O4 | 2.2813 | 1.2025 | 3.4110 | 4.5009 | 2.4418 | 3.4684 | 2.8430 | 4.5186 | O5 | 2.2813 | 3.4110 | 1.2025 | 4.5009 | 3.4684 | 2.4418 | 4.5186 | 2.8430 | C6 | 2.3379 | 1.4951 | 2.2994 | 2.4418 | 3.4684 | 1.3481 | 1.0899 | 2.2096 | C7 | 2.3379 | 2.2994 | 1.4951 | 3.4684 | 2.4418 | 1.3481 | 2.2096 | 1.0899 | H8 | 3.3684 | 2.2743 | 3.3729 | 2.8430 | 4.5186 | 1.0899 | 2.2096 | 2.7406 | H9 | 3.3684 | 3.3729 | 2.2743 | 4.5186 | 2.8430 | 2.2096 | 1.0899 | 2.7406 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 122.689 | O1 | C2 | C6 | 107.935 | |
O1 | C3 | O5 | 122.689 | O1 | C3 | C7 | 107.935 | |
C2 | O1 | C3 | 108.464 | C2 | C6 | C7 | 107.833 | |
C2 | C6 | H8 | 122.463 | C3 | C7 | C6 | 107.833 | |
C3 | C7 | H9 | 122.463 | O4 | C2 | C6 | 129.376 | |
O5 | C3 | C7 | 129.376 | C6 | C7 | H9 | 129.704 | |
C7 | C6 | H8 | 129.704 |