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 | -152.310096 |
Energy at 298.15K | |
HF Energy | -151.997355 |
Nuclear repulsion energy | 72.535891 |
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 | 3184 | 3018 | 2.37 | 153.43 | 0.11 | 0.19 |
2 | A1 | 1605 | 1522 | 0.00 | 8.20 | 0.72 | 0.84 |
3 | A1 | 1227 | 1163 | 6.81 | 8.16 | 0.07 | 0.14 |
4 | A1 | 1141 | 1082 | 6.08 | 11.47 | 0.25 | 0.40 |
5 | A1 | 811 | 769 | 17.61 | 11.22 | 0.73 | 0.85 |
6 | A2 | 3264 | 3095 | 0.00 | 85.17 | 0.75 | 0.86 |
7 | A2 | 1224 | 1161 | 0.00 | 6.35 | 0.75 | 0.86 |
8 | A2 | 1009 | 956 | 0.00 | 0.00 | 0.75 | 0.86 |
9 | B1 | 3283 | 3113 | 35.99 | 11.50 | 0.75 | 0.86 |
10 | B1 | 1122 | 1064 | 0.88 | 18.34 | 0.75 | 0.86 |
11 | B1 | 861 | 817 | 0.05 | 11.42 | 0.75 | 0.86 |
12 | B2 | 3173 | 3008 | 17.41 | 6.14 | 0.75 | 0.86 |
13 | B2 | 1591 | 1509 | 0.17 | 5.65 | 0.75 | 0.86 |
14 | B2 | 1149 | 1089 | 13.00 | 2.51 | 0.75 | 0.86 |
15 | B2 | 759 | 720 | 2.34 | 7.03 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.75242 | 0.72298 | 0.43331 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.922 |
C2 | 0.000 | 0.746 | -0.404 |
C3 | 0.000 | -0.746 | -0.404 |
H4 | 0.920 | 1.273 | -0.633 |
H5 | -0.920 | 1.273 | -0.633 |
H6 | -0.920 | -1.273 | -0.633 |
H7 | 0.920 | -1.273 | -0.633 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.5219 | 1.5219 | 2.2103 | 2.2103 | 2.2103 | 2.2103 | C2 | 1.5219 | 1.4930 | 1.0841 | 1.0841 | 2.2309 | 2.2309 | C3 | 1.5219 | 1.4930 | 2.2309 | 2.2309 | 1.0841 | 1.0841 | H4 | 2.2103 | 1.0841 | 2.2309 | 1.8390 | 3.1410 | 2.5463 | H5 | 2.2103 | 1.0841 | 2.2309 | 1.8390 | 2.5463 | 3.1410 | H6 | 2.2103 | 2.2309 | 1.0841 | 3.1410 | 2.5463 | 1.8390 | H7 | 2.2103 | 2.2309 | 1.0841 | 2.5463 | 3.1410 | 1.8390 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 60.627 | O1 | C2 | H4 | 114.983 | |
O1 | C2 | H5 | 114.983 | O1 | C3 | C2 | 60.627 | |
O1 | C3 | H6 | 114.983 | O1 | C3 | H7 | 114.983 | |
C2 | O1 | C3 | 58.745 | C2 | C3 | H6 | 119.063 | |
C2 | C3 | H7 | 119.063 | C3 | C2 | H4 | 119.063 | |
C3 | C2 | H5 | 119.063 | H4 | C2 | H5 | 116.028 | |
H6 | C3 | H7 | 116.028 |