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 | -192.750398 |
Energy at 298.15K | -192.757473 |
HF Energy | -191.978468 |
Nuclear repulsion energy | 124.211864 |
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 | 3830 | 3661 | ||||
2 | A | 3258 | 3115 | ||||
3 | A | 3243 | 3100 | ||||
4 | A | 3162 | 3023 | ||||
5 | A | 3151 | 3013 | ||||
6 | A | 3147 | 3008 | ||||
7 | A | 1527 | 1460 | ||||
8 | A | 1478 | 1413 | ||||
9 | A | 1431 | 1368 | ||||
10 | A | 1323 | 1265 | ||||
11 | A | 1243 | 1188 | ||||
12 | A | 1217 | 1164 | ||||
13 | A | 1208 | 1155 | ||||
14 | A | 1160 | 1109 | ||||
15 | A | 1102 | 1054 | ||||
16 | A | 1089 | 1041 | ||||
17 | A | 997 | 953 | ||||
18 | A | 948 | 907 | ||||
19 | A | 854 | 816 | ||||
20 | A | 829 | 792 | ||||
21 | A | 768 | 734 | ||||
22 | A | 424 | 405 | ||||
23 | A | 416 | 398 | ||||
24 | A | 355 | 340 |
A | B | C |
---|---|---|
0.55636 | 0.23044 | 0.19860 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.234 | -0.022 | 0.487 |
C2 | 0.912 | -0.741 | -0.144 |
C3 | 0.880 | 0.778 | -0.133 |
O4 | -1.465 | -0.114 | -0.192 |
H5 | -0.311 | -0.033 | 1.570 |
H6 | 1.622 | -1.247 | 0.498 |
H7 | 0.705 | -1.224 | -1.090 |
H8 | 1.562 | 1.305 | 0.522 |
H9 | 0.661 | 1.265 | -1.076 |
H10 | -1.869 | 0.759 | -0.141 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4925 | 1.5052 | 1.4088 | 1.0863 | 2.2233 | 2.1933 | 2.2339 | 2.2137 | 1.9185 | C2 | 1.4925 | 1.5201 | 2.4588 | 2.2214 | 1.0823 | 1.0823 | 2.2482 | 2.2266 | 3.1605 | C3 | 1.5052 | 1.5201 | 2.5093 | 2.2312 | 2.2474 | 2.2262 | 1.0829 | 1.0831 | 2.7491 | O4 | 1.4088 | 2.4588 | 2.5093 | 2.1083 | 3.3598 | 2.5972 | 3.4188 | 2.6838 | 0.9640 | H5 | 1.0863 | 2.2214 | 2.2312 | 2.1083 | 2.5214 | 3.0863 | 2.5299 | 3.1037 | 2.4468 | H6 | 2.2233 | 1.0823 | 2.2474 | 3.3598 | 2.5214 | 1.8340 | 2.5530 | 3.1161 | 4.0771 | H7 | 2.1933 | 1.0823 | 2.2262 | 2.5972 | 3.0863 | 1.8340 | 3.1195 | 2.4898 | 3.3854 | H8 | 2.2339 | 2.2482 | 1.0829 | 3.4188 | 2.5299 | 2.5530 | 3.1195 | 1.8346 | 3.5374 | H9 | 2.2137 | 2.2266 | 1.0831 | 2.6838 | 3.1037 | 3.1161 | 2.4898 | 1.8346 | 2.7446 | H10 | 1.9185 | 3.1605 | 2.7491 | 0.9640 | 2.4468 | 4.0771 | 3.3854 | 3.5374 | 2.7446 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 59.945 | C1 | C2 | H6 | 118.555 | |
C1 | C2 | H7 | 115.915 | C1 | C3 | C2 | 59.118 | |
C1 | C3 | H8 | 118.429 | C1 | C3 | H9 | 116.633 | |
C1 | O4 | H10 | 106.392 | C2 | C1 | C3 | 60.937 | |
C2 | C1 | O4 | 115.851 | C2 | C1 | H5 | 118.091 | |
C2 | C3 | H8 | 118.505 | C2 | C3 | H9 | 116.591 | |
C3 | C1 | O4 | 118.848 | C3 | C1 | H5 | 117.945 | |
C3 | C2 | H6 | 118.480 | C3 | C2 | H7 | 116.618 | |
O4 | C1 | H5 | 114.717 | H6 | C2 | H7 | 115.831 | |
H8 | C3 | H9 | 115.777 |