Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -191.755177 |
Energy at 298.15K | -191.762135 |
HF Energy | -191.623647 |
Nuclear repulsion energy | 122.908579 |
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 | 3482 | 3315 | 0.54 | |||
2 | A | 3301 | 3143 | 8.56 | |||
3 | A | 3284 | 3126 | 1.98 | |||
4 | A | 3203 | 3049 | 3.92 | |||
5 | A | 3193 | 3040 | 8.57 | |||
6 | A | 3165 | 3013 | 35.48 | |||
7 | A | 1538 | 1464 | 6.16 | |||
8 | A | 1516 | 1443 | 4.96 | |||
9 | A | 1451 | 1381 | 2.93 | |||
10 | A | 1318 | 1254 | 60.75 | |||
11 | A | 1227 | 1169 | 0.37 | |||
12 | A | 1194 | 1137 | 4.91 | |||
13 | A | 1182 | 1125 | 58.43 | |||
14 | A | 1172 | 1116 | 0.94 | |||
15 | A | 1119 | 1065 | 4.29 | |||
16 | A | 1092 | 1040 | 28.99 | |||
17 | A | 963 | 917 | 11.18 | |||
18 | A | 917 | 873 | 22.72 | |||
19 | A | 841 | 801 | 9.95 | |||
20 | A | 816 | 777 | 3.48 | |||
21 | A | 763 | 727 | 5.73 | |||
22 | A | 396 | 377 | 25.44 | |||
23 | A | 375 | 357 | 12.87 | |||
24 | A | 341 | 325 | 121.85 |
A | B | C |
---|---|---|
0.54699 | 0.22498 | 0.19440 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.229 | -0.003 | 0.499 |
C2 | 0.909 | -0.757 | -0.137 |
C3 | 0.906 | 0.777 | -0.149 |
O4 | -1.479 | -0.111 | -0.200 |
H5 | -0.282 | 0.005 | 1.583 |
H6 | 1.613 | -1.272 | 0.501 |
H7 | 0.663 | -1.242 | -1.071 |
H8 | 1.603 | 1.300 | 0.492 |
H9 | 0.683 | 1.247 | -1.097 |
H10 | -1.956 | 0.754 | -0.093 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5063 | 1.5223 | 1.4364 | 1.0856 | 2.2374 | 2.1900 | 2.2483 | 2.2226 | 1.9757 | C2 | 1.5063 | 1.5345 | 2.4748 | 2.2265 | 1.0807 | 1.0807 | 2.2603 | 2.2335 | 3.2390 | C3 | 1.5223 | 1.5345 | 2.5462 | 2.2379 | 2.2632 | 2.2332 | 1.0812 | 1.0813 | 2.8627 | O4 | 1.4364 | 2.4748 | 2.5462 | 2.1512 | 3.3767 | 2.5741 | 3.4600 | 2.7062 | 0.9934 | H5 | 1.0856 | 2.2265 | 2.2379 | 2.1512 | 2.5284 | 3.0808 | 2.5343 | 3.1075 | 2.4844 | H6 | 2.2374 | 1.0807 | 2.2632 | 3.3767 | 2.5284 | 1.8369 | 2.5722 | 3.1246 | 4.1466 | H7 | 2.1900 | 1.0807 | 2.2332 | 2.5741 | 3.0808 | 1.8369 | 3.1285 | 2.4890 | 3.4347 | H8 | 2.2483 | 2.2603 | 1.0812 | 3.4600 | 2.5343 | 2.5722 | 3.1285 | 1.8366 | 3.6478 | H9 | 2.2226 | 2.2335 | 1.0813 | 2.7062 | 3.1075 | 3.1246 | 2.4890 | 1.8366 | 2.8660 | H10 | 1.9757 | 3.2390 | 2.8627 | 0.9934 | 2.4844 | 4.1466 | 3.4347 | 3.6478 | 2.8660 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 60.073 | C1 | C2 | H6 | 118.814 | |
C1 | C2 | H7 | 114.680 | C1 | C3 | C2 | 59.045 | |
C1 | C3 | H8 | 118.454 | C1 | C3 | H9 | 116.200 | |
C1 | O4 | H10 | 107.399 | C2 | C1 | C3 | 60.882 | |
C2 | C1 | O4 | 114.472 | C2 | C1 | H5 | 117.495 | |
C2 | C3 | H8 | 118.537 | C2 | C3 | H9 | 116.188 | |
C3 | C1 | O4 | 118.738 | C3 | C1 | H5 | 117.240 | |
C3 | C2 | H6 | 118.831 | C3 | C2 | H7 | 116.202 | |
O4 | C1 | H5 | 116.387 | H6 | C2 | H7 | 116.395 | |
H8 | C3 | H9 | 116.269 |