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 | -228.444192 |
Energy at 298.15K | -228.449108 |
HF Energy | -227.808774 |
Nuclear repulsion energy | 121.171244 |
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' | 3772 | 3539 | 61.35 | |||
2 | A' | 3247 | 3047 | 3.93 | |||
3 | A' | 3128 | 2935 | 1.08 | |||
4 | A' | 1939 | 1819 | 298.39 | |||
5 | A' | 1535 | 1441 | 13.03 | |||
6 | A' | 1483 | 1391 | 85.96 | |||
7 | A' | 1410 | 1323 | 22.81 | |||
8 | A' | 1276 | 1198 | 226.31 | |||
9 | A' | 1046 | 982 | 50.68 | |||
10 | A' | 903 | 847 | 2.17 | |||
11 | A' | 601 | 564 | 49.61 | |||
12 | A' | 432 | 405 | 4.69 | |||
13 | A" | 3203 | 3006 | 3.29 | |||
14 | A" | 1534 | 1439 | 9.63 | |||
15 | A" | 1111 | 1043 | 9.18 | |||
16 | A" | 691 | 648 | 123.20 | |||
17 | A" | 560 | 526 | 25.96 | |||
18 | A" | 100 | 94 | 0.42 |
A | B | C |
---|---|---|
0.37880 | 0.31651 | 0.17815 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.999 | -0.977 | 0.000 |
C2 | 0.000 | 0.144 | 0.000 |
O3 | 0.281 | 1.323 | 0.000 |
H4 | 1.985 | -0.523 | 0.000 |
H5 | 0.871 | -1.609 | 0.884 |
H6 | 0.871 | -1.609 | -0.884 |
O7 | -1.271 | -0.295 | 0.000 |
H8 | -1.800 | 0.519 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | O7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5007 | 2.4091 | 1.0863 | 1.0939 | 1.0939 | 2.3693 | 3.1732 | C2 | 1.5007 | 1.2123 | 2.0941 | 2.1471 | 2.1471 | 1.3443 | 1.8388 | O3 | 2.4091 | 1.2123 | 2.5123 | 3.1183 | 3.1183 | 2.2418 | 2.2306 | H4 | 1.0863 | 2.0941 | 2.5123 | 1.7894 | 1.7894 | 3.2639 | 3.9261 | H5 | 1.0939 | 2.1471 | 3.1183 | 1.7894 | 1.7675 | 2.6633 | 3.5275 | H6 | 1.0939 | 2.1471 | 3.1183 | 1.7894 | 1.7675 | 2.6633 | 3.5275 | O7 | 2.3693 | 1.3443 | 2.2418 | 3.2639 | 2.6633 | 2.6633 | 0.9714 | H8 | 3.1732 | 1.8388 | 2.2306 | 3.9261 | 3.5275 | 3.5275 | 0.9714 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 124.899 | C1 | C2 | O7 | 112.655 | |
C2 | C1 | H4 | 107.003 | C2 | C1 | H5 | 110.717 | |
C2 | C1 | H6 | 110.717 | C2 | O7 | H8 | 103.967 | |
O3 | C2 | O7 | 122.446 | H4 | C1 | H5 | 110.323 | |
H4 | C1 | H6 | 110.323 | H5 | C1 | H6 | 107.781 |