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 | -265.198357 |
Energy at 298.15K | -265.199831 |
HF Energy | -264.423746 |
Nuclear repulsion energy | 143.419516 |
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' | 3661 | 3512 | ||||
2 | A' | 3468 | 3327 | ||||
3 | A' | 2189 | 2100 | ||||
4 | A' | 1821 | 1747 | ||||
5 | A' | 1400 | 1343 | ||||
6 | A' | 1206 | 1157 | ||||
7 | A' | 827 | 793 | ||||
8 | A' | 600 | 576 | ||||
9 | A' | 572 | 549 | ||||
10 | A' | 525 | 504 | ||||
11 | A' | 184 | 177 | ||||
12 | A" | 754 | 724 | ||||
13 | A" | 627 | 602 | ||||
14 | A" | 577 | 553 | ||||
15 | A" | 227 | 218 |
A | B | C |
---|---|---|
0.39719 | 0.13611 | 0.10137 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.495 | 0.000 |
C2 | -0.226 | -0.944 | 0.000 |
C3 | -0.480 | -2.136 | 0.000 |
O4 | 1.325 | 0.784 | 0.000 |
O5 | -0.882 | 1.333 | 0.000 |
H6 | -0.690 | -3.186 | 0.000 |
H7 | 1.381 | 1.764 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4567 | 2.6740 | 1.3567 | 1.2170 | 3.7452 | 1.8754 | C2 | 1.4567 | 1.2183 | 2.3227 | 2.3697 | 2.2895 | 3.1490 | C3 | 2.6740 | 1.2183 | 3.4327 | 3.4921 | 1.0713 | 4.3206 | O4 | 1.3567 | 2.3227 | 3.4327 | 2.2751 | 4.4526 | 0.9812 | O5 | 1.2170 | 2.3697 | 3.4921 | 2.2751 | 4.5233 | 2.3039 | H6 | 3.7452 | 2.2895 | 1.0713 | 4.4526 | 4.5233 | 5.3657 | H7 | 1.8754 | 3.1490 | 4.3206 | 0.9812 | 2.3039 | 5.3657 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 176.951 | C1 | O4 | H7 | 105.548 | |
C2 | C1 | O4 | 111.253 | C2 | C1 | O5 | 124.586 | |
C2 | C3 | H6 | 179.337 | O4 | C1 | O5 | 124.161 |