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 | -230.687639 |
Energy at 298.15K | -230.694776 |
HF Energy | -229.811134 |
Nuclear repulsion energy | 174.288742 |
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 | 3280 | 3108 | 6.01 | |||
2 | A1 | 3046 | 2886 | 8.31 | |||
3 | A1 | 1710 | 1620 | 0.28 | |||
4 | A1 | 1566 | 1484 | 0.45 | |||
5 | A1 | 1432 | 1356 | 5.59 | |||
6 | A1 | 1135 | 1075 | 1.04 | |||
7 | A1 | 1015 | 962 | 9.28 | |||
8 | A1 | 947 | 897 | 14.33 | |||
9 | A1 | 761 | 721 | 6.67 | |||
10 | A2 | 3069 | 2907 | 0.00 | |||
11 | A2 | 1255 | 1189 | 0.00 | |||
12 | A2 | 1079 | 1022 | 0.00 | |||
13 | A2 | 962 | 912 | 0.00 | |||
14 | A2 | 387 | 367 | 0.00 | |||
15 | B1 | 3071 | 2910 | 85.63 | |||
16 | B1 | 1208 | 1145 | 1.47 | |||
17 | B1 | 1053 | 998 | 18.09 | |||
18 | B1 | 697 | 660 | 26.27 | |||
19 | B1 | 71 | 67 | 6.99 | |||
20 | B2 | 3255 | 3084 | 1.38 | |||
21 | B2 | 3040 | 2880 | 122.51 | |||
22 | B2 | 1554 | 1472 | 3.49 | |||
23 | B2 | 1400 | 1326 | 2.18 | |||
24 | B2 | 1351 | 1280 | 0.00 | |||
25 | B2 | 1173 | 1111 | 104.24 | |||
26 | B2 | 942 | 892 | 0.01 | |||
27 | B2 | 817 | 774 | 1.84 |
A | B | C |
---|---|---|
0.26878 | 0.26366 | 0.14009 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.185 |
C2 | 0.000 | 1.168 | 0.373 |
C3 | 0.000 | 0.665 | -1.045 |
C4 | 0.000 | -0.665 | -1.045 |
C5 | 0.000 | -1.168 | 0.373 |
H6 | 0.886 | 1.776 | 0.598 |
H7 | -0.886 | 1.776 | 0.598 |
H8 | -0.886 | -1.776 | 0.598 |
H9 | 0.886 | -1.776 | 0.598 |
H10 | 0.000 | 1.319 | -1.906 |
H11 | 0.000 | -1.319 | -1.906 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.4221 | 2.3275 | 2.3275 | 1.4221 | 2.0699 | 2.0699 | 2.0699 | 2.0699 | 3.3612 | 3.3612 | C2 | 1.4221 | 1.5049 | 2.3175 | 2.3351 | 1.0981 | 1.0981 | 3.0825 | 3.0825 | 2.2847 | 3.3733 | C3 | 2.3275 | 1.5049 | 1.3301 | 2.3175 | 2.1728 | 2.1728 | 3.0736 | 3.0736 | 1.0812 | 2.1627 | C4 | 2.3275 | 2.3175 | 1.3301 | 1.5049 | 3.0736 | 3.0736 | 2.1728 | 2.1728 | 2.1627 | 1.0812 | C5 | 1.4221 | 2.3351 | 2.3175 | 1.5049 | 3.0825 | 3.0825 | 1.0981 | 1.0981 | 3.3733 | 2.2847 | H6 | 2.0699 | 1.0981 | 2.1728 | 3.0736 | 3.0825 | 1.7714 | 3.9700 | 3.5528 | 2.6959 | 4.0791 | H7 | 2.0699 | 1.0981 | 2.1728 | 3.0736 | 3.0825 | 1.7714 | 3.5528 | 3.9700 | 2.6959 | 4.0791 | H8 | 2.0699 | 3.0825 | 3.0736 | 2.1728 | 1.0981 | 3.9700 | 3.5528 | 1.7714 | 4.0791 | 2.6959 | H9 | 2.0699 | 3.0825 | 3.0736 | 2.1728 | 1.0981 | 3.5528 | 3.9700 | 1.7714 | 4.0791 | 2.6959 | H10 | 3.3612 | 2.2847 | 1.0812 | 2.1627 | 3.3733 | 2.6959 | 2.6959 | 4.0791 | 4.0791 | 2.6376 | H11 | 3.3612 | 3.3733 | 2.1627 | 1.0812 | 2.2847 | 4.0791 | 4.0791 | 2.6959 | 2.6959 | 2.6376 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 105.310 | O1 | C2 | H6 | 109.766 | |
O1 | C2 | H7 | 109.766 | O1 | C5 | C4 | 105.310 | |
O1 | C5 | H8 | 109.766 | O1 | C5 | H9 | 109.766 | |
C2 | O1 | C5 | 110.368 | C2 | C3 | C4 | 109.506 | |
C2 | C3 | H10 | 123.290 | C3 | C2 | H6 | 112.231 | |
C3 | C2 | H7 | 112.231 | C3 | C4 | C5 | 109.506 | |
C3 | C4 | H11 | 127.204 | C4 | C3 | H10 | 127.204 | |
C4 | C5 | H8 | 112.231 | C4 | C5 | H9 | 112.231 | |
C5 | C4 | H11 | 123.290 | H6 | C2 | H7 | 107.524 | |
H8 | C5 | H9 | 107.524 |