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 | -154.515545 |
Energy at 298.15K | -154.522282 |
HF Energy | -154.063376 |
Nuclear repulsion energy | 83.876308 |
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 | 3218 | 3032 | 25.79 | 79.80 | 0.39 | 0.56 |
2 | A1 | 3059 | 2882 | 47.77 | 190.03 | 0.03 | 0.06 |
3 | A1 | 1583 | 1491 | 0.33 | 23.48 | 0.75 | 0.85 |
4 | A1 | 1546 | 1457 | 0.00 | 11.97 | 0.72 | 0.84 |
5 | A1 | 1300 | 1225 | 3.94 | 4.88 | 0.61 | 0.76 |
6 | A1 | 974 | 918 | 34.08 | 9.27 | 0.38 | 0.55 |
7 | A1 | 428 | 403 | 2.96 | 0.44 | 0.01 | 0.02 |
8 | A2 | 3123 | 2942 | 0.00 | 10.63 | 0.75 | 0.86 |
9 | A2 | 1548 | 1459 | 0.00 | 38.55 | 0.75 | 0.86 |
10 | A2 | 1196 | 1127 | 0.00 | 9.20 | 0.75 | 0.86 |
11 | A2 | 222 | 210 | 0.00 | 0.21 | 0.75 | 0.86 |
12 | B1 | 3117 | 2937 | 126.21 | 87.46 | 0.75 | 0.86 |
13 | B1 | 1559 | 1469 | 10.20 | 0.54 | 0.75 | 0.86 |
14 | B1 | 1230 | 1159 | 6.34 | 3.98 | 0.75 | 0.86 |
15 | B1 | 270 | 254 | 7.16 | 0.08 | 0.75 | 0.86 |
16 | B2 | 3217 | 3031 | 26.08 | 67.38 | 0.75 | 0.86 |
17 | B2 | 3051 | 2875 | 46.40 | 0.29 | 0.75 | 0.86 |
18 | B2 | 1566 | 1475 | 11.79 | 2.64 | 0.75 | 0.86 |
19 | B2 | 1512 | 1424 | 8.85 | 9.50 | 0.75 | 0.86 |
20 | B2 | 1240 | 1168 | 104.15 | 0.01 | 0.75 | 0.86 |
21 | B2 | 1155 | 1088 | 26.69 | 5.40 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.28568 | 0.33732 | 0.29744 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.600 |
C2 | 0.000 | 1.166 | -0.200 |
C3 | 0.000 | -1.166 | -0.200 |
H4 | 0.000 | 2.018 | 0.480 |
H5 | 0.000 | -2.018 | 0.480 |
H6 | 0.892 | 1.214 | -0.841 |
H7 | -0.892 | 1.214 | -0.841 |
H8 | -0.892 | -1.214 | -0.841 |
H9 | 0.892 | -1.214 | -0.841 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4138 | 1.4138 | 2.0214 | 2.0214 | 2.0845 | 2.0845 | 2.0845 | 2.0845 | C2 | 1.4138 | 2.3316 | 1.0902 | 3.2555 | 1.0991 | 1.0991 | 2.6213 | 2.6213 | C3 | 1.4138 | 2.3316 | 3.2555 | 1.0902 | 2.6213 | 2.6213 | 1.0991 | 1.0991 | H4 | 2.0214 | 1.0902 | 3.2555 | 4.0357 | 1.7847 | 1.7847 | 3.6038 | 3.6038 | H5 | 2.0214 | 3.2555 | 1.0902 | 4.0357 | 3.6038 | 3.6038 | 1.7847 | 1.7847 | H6 | 2.0845 | 1.0991 | 2.6213 | 1.7847 | 3.6038 | 1.7834 | 3.0133 | 2.4289 | H7 | 2.0845 | 1.0991 | 2.6213 | 1.7847 | 3.6038 | 1.7834 | 2.4289 | 3.0133 | H8 | 2.0845 | 2.6213 | 1.0991 | 3.6038 | 1.7847 | 3.0133 | 2.4289 | 1.7834 | H9 | 2.0845 | 2.6213 | 1.0991 | 3.6038 | 1.7847 | 2.4289 | 3.0133 | 1.7834 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 106.947 | O1 | C2 | H6 | 111.487 | |
O1 | C2 | H7 | 111.487 | O1 | C3 | H5 | 106.947 | |
O1 | C3 | H8 | 111.487 | O1 | C3 | H9 | 111.487 | |
C2 | O1 | C3 | 111.091 | H4 | C2 | H6 | 109.210 | |
H4 | C2 | H7 | 109.210 | H5 | C3 | H8 | 109.210 | |
H5 | C3 | H9 | 109.210 | H6 | C2 | H7 | 108.453 | |
H8 | C3 | H9 | 108.453 |
Electronic state