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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -265.273615 |
Energy at 298.15K | -265.275112 |
HF Energy | -264.468422 |
Nuclear repulsion energy | 143.413859 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3783 | 3783 | 89.64 | |||
2 | A' | 3472 | 3472 | 45.59 | |||
3 | A' | 2209 | 2209 | 71.06 | |||
4 | A' | 1817 | 1817 | 359.51 | |||
5 | A' | 1386 | 1386 | 73.80 | |||
6 | A' | 1208 | 1208 | 384.62 | |||
7 | A' | 827 | 827 | 26.55 | |||
8 | A' | 632 | 632 | 36.16 | |||
9 | A' | 579 | 579 | 6.14 | |||
10 | A' | 526 | 526 | 23.63 | |||
11 | A' | 161 | 161 | 4.43 | |||
12 | A" | 770 | 770 | 61.49 | |||
13 | A" | 654 | 654 | 6.32 | |||
14 | A" | 611 | 611 | 96.07 | |||
15 | A" | 196 | 196 | 5.48 |
A | B | C |
---|---|---|
0.39974 | 0.13525 | 0.10106 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.499 | 0.000 |
C2 | -0.225 | -0.948 | 0.000 |
C3 | -0.477 | -2.144 | 0.000 |
O4 | 1.321 | 0.796 | 0.000 |
O5 | -0.882 | 1.328 | 0.000 |
H6 | -0.686 | -3.199 | 0.000 |
H7 | 1.383 | 1.764 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4651 | 2.6858 | 1.3543 | 1.2104 | 3.7609 | 1.8746 | C2 | 1.4651 | 1.2217 | 2.3310 | 2.3695 | 2.2969 | 3.1536 | C3 | 2.6858 | 1.2217 | 3.4462 | 3.4953 | 1.0753 | 4.3283 | O4 | 1.3543 | 2.3310 | 3.4462 | 2.2671 | 4.4705 | 0.9703 | O5 | 1.2104 | 2.3695 | 3.4953 | 2.2671 | 4.5307 | 2.3074 | H6 | 3.7609 | 2.2969 | 1.0753 | 4.4705 | 4.5307 | 5.3770 | H7 | 1.8746 | 3.1536 | 4.3283 | 0.9703 | 2.3074 | 5.3770 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 176.900 | C1 | O4 | H7 | 106.313 | |
C2 | C1 | O4 | 111.473 | C2 | C1 | O5 | 124.382 | |
C2 | C3 | H6 | 179.279 | O4 | C1 | O5 | 124.145 |