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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -230.194971 |
Energy at 298.15K | -230.204624 |
HF Energy | -229.664480 |
Nuclear repulsion energy | 180.998311 |
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 | 3464 | 3330 | 2.45 | |||
2 | A | 3144 | 3022 | 43.60 | |||
3 | A | 3129 | 3007 | 8.32 | |||
4 | A | 3090 | 2970 | 14.30 | |||
5 | A | 3076 | 2957 | 19.58 | |||
6 | A | 3052 | 2934 | 14.91 | |||
7 | A | 1567 | 1506 | 2.60 | |||
8 | A | 1553 | 1493 | 8.32 | |||
9 | A | 1434 | 1379 | 47.70 | |||
10 | A | 1377 | 1324 | 0.86 | |||
11 | A | 1275 | 1225 | 20.17 | |||
12 | A | 1243 | 1195 | 0.61 | |||
13 | A | 1119 | 1075 | 24.93 | |||
14 | A | 1088 | 1046 | 105.23 | |||
15 | A | 945 | 908 | 8.40 | |||
16 | A | 895 | 860 | 1.36 | |||
17 | A | 740 | 711 | 4.79 | |||
18 | A | 607 | 583 | 2.39 | |||
19 | A | 437 | 420 | 5.75 | |||
20 | A | 186 | 179 | 2.57 | |||
21 | A | 3128 | 3007 | 23.03 | |||
22 | A | 3048 | 2930 | 23.33 | |||
23 | A | 1538 | 1478 | 2.79 | |||
24 | A | 1329 | 1278 | 0.00 | |||
25 | A | 1292 | 1242 | 1.02 | |||
26 | A | 1273 | 1224 | 0.00 | |||
27 | A | 1202 | 1155 | 0.09 | |||
28 | A | 1037 | 997 | 3.55 | |||
29 | A | 921 | 886 | 20.41 | |||
30 | A | 867 | 834 | 0.00 | |||
31 | A | 796 | 765 | 1.12 | |||
32 | A | 391 | 376 | 105.09 | |||
33 | A | 328 | 315 | 31.14 |
A | B | C |
---|---|---|
0.32706 | 0.13583 | 0.10871 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.114 | 0.673 | 0.000 |
C2 | 0.114 | -0.463 | 1.106 |
C3 | 0.114 | -0.463 | -1.106 |
C4 | 0.691 | -1.443 | 0.000 |
O5 | -0.894 | 1.711 | 0.000 |
H6 | 1.079 | 1.193 | 0.000 |
H7 | 0.695 | -0.297 | 2.018 |
H8 | -0.922 | -0.738 | 1.353 |
H9 | 0.695 | -0.297 | -2.018 |
H10 | -0.922 | -0.738 | -1.353 |
H11 | 1.787 | -1.429 | 0.000 |
H12 | 0.323 | -2.473 | 0.000 |
H13 | -1.780 | 1.259 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5855 | 1.5855 | 2.1933 | 1.4471 | 1.0960 | 2.3133 | 2.2125 | 2.3133 | 2.2125 | 2.6871 | 3.1532 | 1.9829 | C2 | 1.5855 | 2.2117 | 1.5861 | 2.6394 | 2.2124 | 1.0943 | 1.1000 | 3.1818 | 2.6823 | 2.2263 | 2.3037 | 2.7887 | C3 | 1.5855 | 2.2117 | 1.5861 | 2.6394 | 2.2124 | 3.1818 | 2.6823 | 1.0943 | 1.1000 | 2.2263 | 2.3037 | 2.7887 | C4 | 2.1933 | 1.5861 | 1.5861 | 3.5299 | 2.6640 | 2.3208 | 2.2199 | 2.3208 | 2.2199 | 1.0968 | 1.0938 | 3.6614 | O5 | 1.4471 | 2.6394 | 2.6394 | 3.5299 | 2.0406 | 3.2606 | 2.7980 | 3.2606 | 2.7980 | 4.1297 | 4.3575 | 0.9946 | H6 | 1.0960 | 2.2124 | 2.2124 | 2.6640 | 2.0406 | 2.5373 | 3.0922 | 2.5373 | 3.0922 | 2.7159 | 3.7428 | 2.8603 | H7 | 2.3133 | 1.0943 | 3.1818 | 2.3208 | 3.2606 | 2.5373 | 1.8034 | 4.0361 | 3.7649 | 2.5588 | 2.9912 | 3.5528 | H8 | 2.2125 | 1.1000 | 2.6823 | 2.2199 | 2.7980 | 3.0922 | 1.8034 | 3.7649 | 2.7061 | 3.1062 | 2.5279 | 2.5603 | H9 | 2.3133 | 3.1818 | 1.0943 | 2.3208 | 3.2606 | 2.5373 | 4.0361 | 3.7649 | 1.8034 | 2.5588 | 2.9912 | 3.5528 | H10 | 2.2125 | 2.6823 | 1.1000 | 2.2199 | 2.7980 | 3.0922 | 3.7649 | 2.7061 | 1.8034 | 3.1062 | 2.5279 | 2.5603 | H11 | 2.6871 | 2.2263 | 2.2263 | 1.0968 | 4.1297 | 2.7159 | 2.5588 | 3.1062 | 2.5588 | 3.1062 | 1.7984 | 4.4672 | H12 | 3.1532 | 2.3037 | 2.3037 | 1.0938 | 4.3575 | 3.7428 | 2.9912 | 2.5279 | 2.9912 | 2.5279 | 1.7984 | 4.2838 | H13 | 1.9829 | 2.7887 | 2.7887 | 3.6614 | 0.9946 | 2.8603 | 3.5528 | 2.5603 | 3.5528 | 2.5603 | 4.4672 | 4.2838 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 87.506 | C1 | C2 | H7 | 118.207 | |
C1 | C2 | H8 | 109.621 | C1 | C3 | C4 | 87.506 | |
C1 | C3 | H9 | 118.207 | C1 | C3 | H10 | 109.621 | |
C1 | O5 | H13 | 107.147 | C2 | C1 | C3 | 88.452 | |
C2 | C1 | O5 | 120.927 | C2 | C1 | H6 | 109.848 | |
C2 | C4 | C3 | 88.410 | C2 | C4 | H11 | 110.843 | |
C2 | C4 | H12 | 117.365 | C3 | C1 | O5 | 120.927 | |
C3 | C1 | H6 | 109.848 | C3 | C4 | H11 | 110.843 | |
C3 | C4 | H12 | 117.365 | C4 | C2 | H7 | 118.812 | |
C4 | C2 | H8 | 110.153 | C4 | C3 | H9 | 118.812 | |
C4 | C3 | H10 | 110.153 | O5 | C1 | H6 | 105.896 | |
H7 | C2 | H8 | 110.540 | H9 | C3 | H10 | 110.540 | |
H11 | C4 | H12 | 110.359 |