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 | -305.731652 |
Energy at 298.15K | |
HF Energy | -304.743368 |
Nuclear repulsion energy | 239.328801 |
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 | 3157 | 3041 | 11.26 | |||
2 | A | 3149 | 3034 | 22.64 | |||
3 | A | 3135 | 3020 | 16.22 | |||
4 | A | 3075 | 2963 | 19.88 | |||
5 | A | 3071 | 2958 | 6.63 | |||
6 | A | 3064 | 2952 | 39.61 | |||
7 | A | 1860 | 1792 | 405.13 | |||
8 | A | 1525 | 1470 | 0.41 | |||
9 | A | 1496 | 1441 | 5.48 | |||
10 | A | 1466 | 1412 | 6.47 | |||
11 | A | 1399 | 1348 | 24.32 | |||
12 | A | 1345 | 1295 | 4.86 | |||
13 | A | 1312 | 1264 | 18.37 | |||
14 | A | 1261 | 1215 | 10.30 | |||
15 | A | 1222 | 1177 | 27.28 | |||
16 | A | 1198 | 1154 | 18.17 | |||
17 | A | 1190 | 1146 | 162.44 | |||
18 | A | 1100 | 1060 | 11.60 | |||
19 | A | 1081 | 1042 | 72.18 | |||
20 | A | 1009 | 972 | 17.55 | |||
21 | A | 949 | 914 | 5.47 | |||
22 | A | 896 | 863 | 11.73 | |||
23 | A | 879 | 846 | 21.67 | |||
24 | A | 812 | 783 | 5.79 | |||
25 | A | 680 | 655 | 4.80 | |||
26 | A | 636 | 613 | 3.75 | |||
27 | A | 532 | 512 | 4.25 | |||
28 | A | 490 | 472 | 4.18 | |||
29 | A | 218 | 210 | 2.55 | |||
30 | A | 148 | 142 | 0.58 |
A | B | C |
---|---|---|
0.24026 | 0.11824 | 0.08456 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.888 | -0.003 | 0.005 |
C2 | -0.027 | 1.211 | 0.178 |
C3 | -1.405 | 0.670 | -0.236 |
C4 | -1.275 | -0.817 | 0.140 |
O5 | 0.127 | -1.142 | -0.052 |
O6 | 2.092 | -0.028 | -0.073 |
H7 | 0.347 | 2.055 | -0.417 |
H8 | -0.001 | 1.498 | 1.245 |
H9 | -1.545 | 0.772 | -1.325 |
H10 | -2.250 | 1.157 | 0.275 |
H11 | -1.859 | -1.497 | -0.497 |
H12 | -1.530 | -0.998 | 1.199 |
C1 | C2 | C3 | C4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5294 | 2.4025 | 2.3156 | 1.3714 | 1.2062 | 2.1685 | 2.1398 | 2.8790 | 3.3565 | 3.1668 | 2.8753 | C2 | 1.5294 | 1.5379 | 2.3818 | 2.3685 | 2.4666 | 1.0986 | 1.1044 | 2.1812 | 2.2260 | 3.3378 | 2.8603 | C3 | 2.4025 | 1.5379 | 1.5401 | 2.3800 | 3.5699 | 2.2408 | 2.2025 | 1.1026 | 1.1006 | 2.2289 | 2.2043 | C4 | 2.3156 | 2.3818 | 1.5401 | 1.4515 | 3.4647 | 3.3453 | 2.8644 | 2.1789 | 2.2065 | 1.0990 | 1.1042 | O5 | 1.3714 | 2.3685 | 2.3800 | 1.4515 | 2.2589 | 3.2244 | 2.9437 | 2.8421 | 3.3227 | 2.0652 | 2.0814 | O6 | 1.2062 | 2.4666 | 3.5699 | 3.4647 | 2.2589 | 2.7380 | 2.9055 | 3.9282 | 4.5138 | 4.2358 | 3.9598 | H7 | 2.1685 | 1.0986 | 2.2408 | 3.3453 | 3.2244 | 2.7380 | 1.7868 | 2.4591 | 2.8336 | 4.1811 | 3.9315 | H8 | 2.1398 | 1.1044 | 2.2025 | 2.8644 | 2.9437 | 2.9055 | 1.7868 | 3.0844 | 2.4729 | 3.9309 | 2.9278 | H9 | 2.8790 | 2.1812 | 1.1026 | 2.1789 | 2.8421 | 3.9282 | 2.4591 | 3.0844 | 1.7903 | 2.4356 | 3.0834 | H10 | 3.3565 | 2.2260 | 1.1006 | 2.2065 | 3.3227 | 4.5138 | 2.8336 | 2.4729 | 1.7903 | 2.7914 | 2.4532 | H11 | 3.1668 | 3.3378 | 2.2289 | 1.0990 | 2.0652 | 4.2358 | 4.1811 | 3.9309 | 2.4356 | 2.7914 | 1.7982 | H12 | 2.8753 | 2.8603 | 2.2043 | 1.1042 | 2.0814 | 3.9598 | 3.9315 | 2.9278 | 3.0834 | 2.4532 | 1.7982 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 103.119 | C1 | C2 | H7 | 110.129 | |
C1 | C2 | H8 | 107.575 | C1 | O5 | C4 | 110.199 | |
C2 | C1 | O5 | 109.354 | C2 | C1 | O6 | 128.364 | |
C2 | C3 | C4 | 101.395 | C2 | C3 | H9 | 110.299 | |
C2 | C3 | H10 | 114.030 | C3 | C2 | H7 | 115.392 | |
C3 | C2 | H8 | 111.883 | C3 | C4 | O5 | 105.376 | |
C3 | C4 | H11 | 114.214 | C3 | C4 | H12 | 111.885 | |
C4 | C3 | H9 | 109.970 | C4 | C3 | H10 | 112.277 | |
O5 | C1 | O6 | 122.282 | O5 | C4 | H11 | 107.333 | |
O5 | C4 | H12 | 108.296 | H7 | C2 | H8 | 108.404 | |
H9 | C3 | H10 | 108.701 | H11 | C4 | H12 | 109.409 |