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 | -232.913378 |
Energy at 298.15K | -232.924638 |
HF Energy | -232.143693 |
Nuclear repulsion energy | 185.057920 |
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' | 3823 | 3587 | 19.26 | |||
2 | A' | 3179 | 2983 | 33.20 | |||
3 | A' | 3103 | 2912 | 38.51 | |||
4 | A' | 3098 | 2907 | 16.71 | |||
5 | A' | 3084 | 2894 | 23.63 | |||
6 | A' | 3046 | 2858 | 45.42 | |||
7 | A' | 1595 | 1496 | 2.63 | |||
8 | A' | 1573 | 1476 | 5.80 | |||
9 | A' | 1560 | 1464 | 0.94 | |||
10 | A' | 1555 | 1459 | 0.59 | |||
11 | A' | 1520 | 1426 | 7.67 | |||
12 | A' | 1478 | 1387 | 2.81 | |||
13 | A' | 1449 | 1360 | 3.61 | |||
14 | A' | 1359 | 1275 | 31.00 | |||
15 | A' | 1288 | 1208 | 46.92 | |||
16 | A' | 1158 | 1087 | 3.61 | |||
17 | A' | 1124 | 1054 | 63.08 | |||
18 | A' | 1111 | 1042 | 10.81 | |||
19 | A' | 1049 | 984 | 0.63 | |||
20 | A' | 940 | 882 | 12.79 | |||
21 | A' | 451 | 423 | 13.80 | |||
22 | A' | 408 | 383 | 0.10 | |||
23 | A' | 192 | 180 | 2.93 | |||
24 | A" | 3176 | 2980 | 50.86 | |||
25 | A" | 3153 | 2958 | 37.83 | |||
26 | A" | 3118 | 2926 | 6.75 | |||
27 | A" | 3081 | 2891 | 49.51 | |||
28 | A" | 1561 | 1465 | 7.09 | |||
29 | A" | 1367 | 1282 | 0.10 | |||
30 | A" | 1358 | 1274 | 1.14 | |||
31 | A" | 1294 | 1214 | 0.17 | |||
32 | A" | 1234 | 1158 | 2.61 | |||
33 | A" | 988 | 927 | 0.09 | |||
34 | A" | 842 | 790 | 1.64 | |||
35 | A" | 763 | 716 | 1.66 | |||
36 | A" | 295 | 277 | 133.18 | |||
37 | A" | 258 | 242 | 1.19 | |||
38 | A" | 120 | 113 | 1.99 | |||
39 | A" | 113 | 106 | 5.44 |
A | B | C |
---|---|---|
0.62322 | 0.06624 | 0.06267 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.353 | -0.347 | 0.000 |
C2 | 0.000 | 0.339 | 0.000 |
C3 | -1.165 | -0.649 | 0.000 |
C4 | -2.524 | 0.048 | 0.000 |
O5 | 2.352 | 0.667 | 0.000 |
H6 | 1.446 | -0.992 | 0.888 |
H7 | 1.446 | -0.992 | -0.888 |
H8 | -0.057 | 0.990 | 0.880 |
H9 | -0.057 | 0.990 | -0.880 |
H10 | -1.089 | -1.303 | 0.878 |
H11 | -1.089 | -1.303 | -0.878 |
H12 | -3.344 | -0.676 | 0.000 |
H13 | -2.635 | 0.684 | 0.884 |
H14 | -2.635 | 0.684 | -0.884 |
H15 | 3.218 | 0.235 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5170 | 2.5361 | 3.8969 | 1.4238 | 1.1006 | 1.1006 | 2.1339 | 2.1339 | 2.7657 | 2.7657 | 4.7082 | 4.2134 | 4.2134 | 1.9536 | C2 | 1.5170 | 1.5275 | 2.5404 | 2.3746 | 2.1561 | 2.1561 | 1.0964 | 1.0964 | 2.1571 | 2.1571 | 3.4944 | 2.8011 | 2.8011 | 3.2194 | C3 | 2.5361 | 1.5275 | 1.5272 | 3.7552 | 2.7792 | 2.7792 | 2.1654 | 2.1654 | 1.0977 | 1.0977 | 2.1788 | 2.1728 | 2.1728 | 4.4711 | C4 | 3.8969 | 2.5404 | 1.5272 | 4.9146 | 4.1988 | 4.1988 | 2.7828 | 2.7828 | 2.1577 | 2.1577 | 1.0941 | 1.0948 | 1.0948 | 5.7445 | O5 | 1.4238 | 2.3746 | 3.7552 | 4.9146 | 2.0880 | 2.0880 | 2.5851 | 2.5851 | 4.0613 | 4.0613 | 5.8518 | 5.0649 | 5.0649 | 0.9678 | H6 | 1.1006 | 2.1561 | 2.7792 | 4.1988 | 2.0880 | 1.7751 | 2.4879 | 3.0517 | 2.5545 | 3.1054 | 4.8817 | 4.4122 | 4.7546 | 2.3304 | H7 | 1.1006 | 2.1561 | 2.7792 | 4.1988 | 2.0880 | 1.7751 | 3.0517 | 2.4879 | 3.1054 | 2.5545 | 4.8817 | 4.7546 | 4.4122 | 2.3304 | H8 | 2.1339 | 1.0964 | 2.1654 | 2.7828 | 2.5851 | 2.4879 | 3.0517 | 1.7595 | 2.5149 | 3.0685 | 3.7882 | 2.5960 | 3.1385 | 3.4744 | H9 | 2.1339 | 1.0964 | 2.1654 | 2.7828 | 2.5851 | 3.0517 | 2.4879 | 1.7595 | 3.0685 | 2.5149 | 3.7882 | 3.1385 | 2.5960 | 3.4744 | H10 | 2.7657 | 2.1571 | 1.0977 | 2.1577 | 4.0613 | 2.5545 | 3.1054 | 2.5149 | 3.0685 | 1.7566 | 2.4996 | 2.5179 | 3.0735 | 4.6569 | H11 | 2.7657 | 2.1571 | 1.0977 | 2.1577 | 4.0613 | 3.1054 | 2.5545 | 3.0685 | 2.5149 | 1.7566 | 2.4996 | 3.0735 | 2.5179 | 4.6569 | H12 | 4.7082 | 3.4944 | 2.1788 | 1.0941 | 5.8518 | 4.8817 | 4.8817 | 3.7882 | 3.7882 | 2.4996 | 2.4996 | 1.7702 | 1.7702 | 6.6244 | H13 | 4.2134 | 2.8011 | 2.1728 | 1.0948 | 5.0649 | 4.4122 | 4.7546 | 2.5960 | 3.1385 | 2.5179 | 3.0735 | 1.7702 | 1.7684 | 5.9364 | H14 | 4.2134 | 2.8011 | 2.1728 | 1.0948 | 5.0649 | 4.7546 | 4.4122 | 3.1385 | 2.5960 | 3.0735 | 2.5179 | 1.7702 | 1.7684 | 5.9364 | H15 | 1.9536 | 3.2194 | 4.4711 | 5.7445 | 0.9678 | 2.3304 | 2.3304 | 3.4744 | 3.4744 | 4.6569 | 4.6569 | 6.6244 | 5.9364 | 5.9364 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.818 | C1 | C2 | H8 | 108.400 | |
C1 | C2 | H9 | 108.400 | C1 | O5 | H15 | 108.019 | |
C2 | C1 | O5 | 107.655 | C2 | C1 | H6 | 109.893 | |
C2 | C1 | H7 | 109.893 | C2 | C3 | C4 | 112.536 | |
C2 | C3 | H10 | 109.422 | C2 | C3 | H11 | 109.422 | |
C3 | C2 | H8 | 110.148 | C3 | C2 | H9 | 110.148 | |
C3 | C4 | H12 | 111.375 | C3 | C4 | H13 | 110.850 | |
C3 | C4 | H14 | 110.850 | C4 | C3 | H10 | 109.488 | |
C4 | C3 | H11 | 109.488 | O5 | C1 | H6 | 110.959 | |
O5 | C1 | H7 | 110.959 | H6 | C1 | H7 | 107.490 | |
H8 | C2 | H9 | 106.717 | H10 | C3 | H11 | 106.290 | |
H12 | C4 | H13 | 107.945 | H12 | C4 | H14 | 107.945 | |
H13 | C4 | H14 | 107.729 |