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 | -302.315956 |
Energy at 298.15K | -302.319076 |
HF Energy | -301.491090 |
Nuclear repulsion energy | 162.169493 |
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' | 3721 | 3495 | 118.82 | |||
2 | A' | 3139 | 2948 | 26.12 | |||
3 | A' | 1821 | 1710 | 174.48 | |||
4 | A' | 1733 | 1628 | 71.22 | |||
5 | A' | 1393 | 1308 | 278.45 | |||
6 | A' | 1377 | 1293 | 54.38 | |||
7 | A' | 1226 | 1152 | 15.27 | |||
8 | A' | 900 | 845 | 58.12 | |||
9 | A' | 680 | 639 | 13.33 | |||
10 | A' | 505 | 475 | 5.96 | |||
11 | A' | 287 | 270 | 32.56 | |||
12 | A" | 999 | 938 | 4.08 | |||
13 | A" | 674 | 633 | 86.19 | |||
14 | A" | 560 | 526 | 48.34 | |||
15 | A" | 165 | 155 | 28.83 |
A | B | C |
---|---|---|
0.36245 | 0.15198 | 0.10708 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.754 | -0.748 | 0.000 |
C2 | 0.000 | 0.577 | 0.000 |
O3 | -0.148 | -1.814 | 0.000 |
O4 | -0.585 | 1.644 | 0.000 |
O5 | 1.336 | 0.446 | 0.000 |
H6 | -1.846 | -0.674 | 0.000 |
H7 | 1.537 | -0.509 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5246 | 1.2258 | 2.3979 | 2.4069 | 1.0952 | 2.3031 | C2 | 1.5246 | 2.3952 | 1.2165 | 1.3427 | 2.2303 | 1.8823 | O3 | 1.2258 | 2.3952 | 3.4849 | 2.7029 | 2.0458 | 2.1304 | O4 | 2.3979 | 1.2165 | 3.4849 | 2.2640 | 2.6388 | 3.0230 | O5 | 2.4069 | 1.3427 | 2.7029 | 2.2640 | 3.3738 | 0.9760 | H6 | 1.0952 | 2.2303 | 2.0458 | 2.6388 | 3.3738 | 3.3874 | H7 | 2.3031 | 1.8823 | 2.1304 | 3.0230 | 0.9760 | 3.3874 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 121.642 | C1 | C2 | O5 | 114.011 | |
C2 | C1 | O3 | 120.734 | C2 | C1 | H6 | 115.739 | |
C2 | O5 | H7 | 107.487 | O3 | C1 | H6 | 123.527 | |
O4 | C2 | O5 | 124.346 |