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 | -229.640613 |
Energy at 298.15K | -229.635977 |
HF Energy | -228.621274 |
Nuclear repulsion energy | 162.485988 |
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 | 3468 | 3468 | 0.02 | 180.12 | 0.13 | 0.22 |
2 | A1 | 3433 | 3433 | 2.33 | 31.49 | 0.23 | 0.38 |
3 | A1 | 1679 | 1679 | 32.65 | 40.50 | 0.19 | 0.32 |
4 | A1 | 1542 | 1542 | 2.50 | 17.70 | 0.37 | 0.54 |
5 | A1 | 1263 | 1263 | 0.85 | 26.49 | 0.34 | 0.51 |
6 | A1 | 1156 | 1156 | 43.89 | 6.30 | 0.11 | 0.20 |
7 | A1 | 1085 | 1085 | 34.58 | 0.16 | 0.46 | 0.63 |
8 | A1 | 956 | 956 | 19.24 | 0.49 | 0.67 | 0.80 |
9 | A2 | 995 | 995 | 0.00 | 1.88 | 0.75 | 0.86 |
10 | A2 | 846 | 846 | 0.00 | 2.06 | 0.75 | 0.86 |
11 | A2 | 661 | 661 | 0.00 | 0.24 | 0.75 | 0.86 |
12 | B1 | 978 | 978 | 0.64 | 0.48 | 0.75 | 0.86 |
13 | B1 | 857 | 857 | 83.21 | 1.10 | 0.75 | 0.86 |
14 | B1 | 661 | 661 | 34.34 | 2.92 | 0.75 | 0.86 |
15 | B2 | 3461 | 3461 | 5.89 | 14.01 | 0.75 | 0.86 |
16 | B2 | 3420 | 3420 | 4.38 | 94.94 | 0.75 | 0.86 |
17 | B2 | 1765 | 1765 | 2.11 | 1.63 | 0.75 | 0.86 |
18 | B2 | 1403 | 1403 | 0.03 | 0.63 | 0.75 | 0.86 |
19 | B2 | 1315 | 1315 | 24.24 | 0.89 | 0.75 | 0.86 |
20 | B2 | 1159 | 1159 | 0.00 | 6.03 | 0.75 | 0.86 |
21 | B2 | 959 | 959 | 1.19 | 4.51 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.31666 | 0.30507 | 0.15538 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.141 |
C2 | 0.000 | 1.081 | 0.345 |
C3 | 0.000 | -1.081 | 0.345 |
C4 | 0.000 | 0.722 | -0.947 |
C5 | 0.000 | -0.722 | -0.947 |
H6 | 0.000 | 2.029 | 0.842 |
H7 | 0.000 | -2.029 | 0.842 |
H8 | 0.000 | 1.379 | -1.795 |
H9 | 0.000 | -1.379 | -1.795 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.3421 | 1.3421 | 2.2098 | 2.2098 | 2.0512 | 2.0512 | 3.2440 | 3.2440 | C2 | 1.3421 | 2.1610 | 1.3412 | 2.2180 | 1.0710 | 3.1492 | 2.1611 | 3.2602 | C3 | 1.3421 | 2.1610 | 2.2180 | 1.3412 | 3.1492 | 1.0710 | 3.2602 | 2.1611 | C4 | 2.2098 | 1.3412 | 2.2180 | 1.4440 | 2.2159 | 3.2819 | 1.0725 | 2.2654 | C5 | 2.2098 | 2.2180 | 1.3412 | 1.4440 | 3.2819 | 2.2159 | 2.2654 | 1.0725 | H6 | 2.0512 | 1.0710 | 3.1492 | 2.2159 | 3.2819 | 4.0585 | 2.7164 | 4.3092 | H7 | 2.0512 | 3.1492 | 1.0710 | 3.2819 | 2.2159 | 4.0585 | 4.3092 | 2.7164 | H8 | 3.2440 | 2.1611 | 3.2602 | 1.0725 | 2.2654 | 2.7164 | 4.3092 | 2.7572 | H9 | 3.2440 | 3.2602 | 2.1611 | 2.2654 | 1.0725 | 4.3092 | 2.7164 | 2.7572 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C4 | 110.877 | O1 | C2 | H6 | 115.981 | |
O1 | C3 | C5 | 110.877 | O1 | C3 | H7 | 115.981 | |
C2 | O1 | C3 | 107.239 | C2 | C4 | C5 | 105.503 | |
C2 | C4 | H8 | 126.748 | C3 | C5 | C4 | 105.503 | |
C3 | C5 | H9 | 126.748 | C4 | C2 | H6 | 133.142 | |
C4 | C5 | H9 | 127.748 | C5 | C3 | H7 | 133.142 | |
C5 | C4 | H8 | 127.748 |
Electronic state