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 | -153.365992 |
Energy at 298.15K | |
HF Energy | -152.877247 |
Nuclear repulsion energy | 75.166545 |
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 | 3197 | 3012 | 11.34 | |||
2 | A1 | 1598 | 1506 | 4.23 | |||
3 | A1 | 1334 | 1257 | 10.45 | |||
4 | A1 | 1208 | 1138 | 0.64 | |||
5 | A1 | 924 | 871 | 73.98 | |||
6 | A2 | 3280 | 3091 | 0.00 | |||
7 | A2 | 1212 | 1142 | 0.00 | |||
8 | A2 | 1075 | 1013 | 0.00 | |||
9 | B1 | 3294 | 3104 | 40.74 | |||
10 | B1 | 1196 | 1127 | 5.10 | |||
11 | B1 | 841 | 793 | 0.08 | |||
12 | B2 | 3188 | 3004 | 30.57 | |||
13 | B2 | 1557 | 1468 | 0.44 | |||
14 | B2 | 1196 | 1127 | 0.96 | |||
15 | B2 | 890 | 838 | 7.60 |
A | B | C |
---|---|---|
0.85298 | 0.73896 | 0.47104 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.856 |
C2 | 0.000 | 0.734 | -0.375 |
C3 | 0.000 | -0.734 | -0.375 |
H4 | 0.918 | 1.268 | -0.589 |
H5 | -0.918 | 1.268 | -0.589 |
H6 | -0.918 | -1.268 | -0.589 |
H7 | 0.918 | -1.268 | -0.589 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4331 | 1.4331 | 2.1307 | 2.1307 | 2.1307 | 2.1307 | C2 | 1.4331 | 1.4681 | 1.0833 | 1.0833 | 2.2132 | 2.2132 | C3 | 1.4331 | 1.4681 | 2.2132 | 2.2132 | 1.0833 | 1.0833 | H4 | 2.1307 | 1.0833 | 2.2132 | 1.8351 | 3.1311 | 2.5370 | H5 | 2.1307 | 1.0833 | 2.2132 | 1.8351 | 2.5370 | 3.1311 | H6 | 2.1307 | 2.2132 | 1.0833 | 3.1311 | 2.5370 | 1.8351 | H7 | 2.1307 | 2.2132 | 1.0833 | 2.5370 | 3.1311 | 1.8351 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 59.189 | O1 | C2 | H4 | 115.007 | |
O1 | C2 | H5 | 115.007 | O1 | C3 | C2 | 59.189 | |
O1 | C3 | H6 | 115.007 | O1 | C3 | H7 | 115.007 | |
C2 | O1 | C3 | 61.623 | C2 | C3 | H6 | 119.561 | |
C2 | C3 | H7 | 119.561 | C3 | C2 | H4 | 119.561 | |
C3 | C2 | H5 | 119.561 | H4 | C2 | H5 | 115.774 | |
H6 | C3 | H7 | 115.774 |