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 | -189.717157 |
Energy at 298.15K | -189.723281 |
HF Energy | -189.499527 |
Nuclear repulsion energy | 117.538459 |
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' | 3877 | 3446 | 29.09 | |||
2 | A' | 3624 | 3221 | 0.48 | |||
3 | A' | 3563 | 3167 | 0.62 | |||
4 | A' | 3462 | 3077 | 11.99 | |||
5 | A' | 3373 | 2998 | 1.04 | |||
6 | A' | 1848 | 1642 | 28.17 | |||
7 | A' | 1719 | 1528 | 3.78 | |||
8 | A' | 1645 | 1462 | 0.06 | |||
9 | A' | 1594 | 1417 | 13.10 | |||
10 | A' | 1573 | 1398 | 7.57 | |||
11 | A' | 1377 | 1224 | 52.93 | |||
12 | A' | 1119 | 995 | 5.14 | |||
13 | A' | 1065 | 947 | 5.93 | |||
14 | A' | 906 | 806 | 1.96 | |||
15 | A' | 471 | 419 | 9.97 | |||
16 | A' | 395 | 351 | 1.08 | |||
17 | A" | 3542 | 3148 | 0.93 | |||
18 | A" | 1710 | 1520 | 1.58 | |||
19 | A" | 1186 | 1055 | 1.81 | |||
20 | A" | 880 | 782 | 23.11 | |||
21 | A" | 791 | 703 | 0.18 | |||
22 | A" | 518 | 460 | 55.24 | |||
23 | A" | 485 | 431 | 23.22 | |||
24 | A" | 118 | 105 | 0.21 |
A | B | C |
---|---|---|
0.32068 | 0.28871 | 0.15646 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.868 | -1.176 | 0.000 |
C2 | 0.000 | 0.100 | 0.000 |
C3 | 0.499 | 1.361 | 0.000 |
O4 | -1.380 | -0.213 | 0.000 |
H5 | 1.937 | -0.910 | 0.000 |
H6 | 0.653 | -1.790 | 0.893 |
H7 | 0.653 | -1.790 | -0.893 |
H8 | 1.578 | 1.541 | 0.000 |
H9 | -0.163 | 2.236 | 0.000 |
H10 | -1.816 | 0.705 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5430 | 2.5632 | 2.4456 | 1.1023 | 1.1046 | 1.1046 | 2.8077 | 3.5636 | 3.2773 | C2 | 1.5430 | 1.3559 | 1.4154 | 2.1847 | 2.1898 | 2.1898 | 2.1366 | 2.1418 | 1.9143 | C3 | 2.5632 | 1.3559 | 2.4513 | 2.6877 | 3.2781 | 3.2781 | 1.0939 | 1.0969 | 2.4062 | O4 | 2.4456 | 1.4154 | 2.4513 | 3.3901 | 2.7239 | 2.7239 | 3.4390 | 2.7347 | 1.0162 | H5 | 1.1023 | 2.1847 | 2.6877 | 3.3901 | 1.7945 | 1.7945 | 2.4764 | 3.7819 | 4.0861 | H6 | 1.1046 | 2.1898 | 3.2781 | 2.7239 | 1.7945 | 1.7861 | 3.5696 | 4.2030 | 3.6221 | H7 | 1.1046 | 2.1898 | 3.2781 | 2.7239 | 1.7945 | 1.7861 | 3.5696 | 4.2030 | 3.6221 | H8 | 2.8077 | 2.1366 | 1.0939 | 3.4390 | 2.4764 | 3.5696 | 3.5696 | 1.8743 | 3.4955 | H9 | 3.5636 | 2.1418 | 1.0969 | 2.7347 | 3.7819 | 4.2030 | 4.2030 | 1.8743 | 2.2532 | H10 | 3.2773 | 1.9143 | 2.4062 | 1.0162 | 4.0861 | 3.6221 | 3.6221 | 3.4955 | 2.2532 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 124.188 | C1 | C2 | O4 | 111.443 | |
C2 | C1 | H5 | 110.246 | C2 | C1 | H6 | 110.508 | |
C2 | C1 | H7 | 110.508 | C2 | C3 | H8 | 121.053 | |
C2 | C3 | H9 | 121.307 | C2 | O4 | H10 | 102.618 | |
C3 | C2 | O4 | 124.369 | H5 | C1 | H6 | 108.810 | |
H5 | C1 | H7 | 108.810 | H6 | C1 | H7 | 107.895 | |
H8 | C3 | H9 | 117.641 |