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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -267.679513 |
Energy at 298.15K | -267.686711 |
HF Energy | -266.865741 |
Nuclear repulsion energy | 178.106219 |
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' | 3863 | 3640 | 68.01 | |||
2 | A' | 3208 | 3023 | 22.01 | |||
3 | A' | 3126 | 2946 | 4.26 | |||
4 | A' | 3123 | 2943 | 26.95 | |||
5 | A' | 1882 | 1773 | 301.41 | |||
6 | A' | 1551 | 1462 | 9.96 | |||
7 | A' | 1521 | 1433 | 9.46 | |||
8 | A' | 1481 | 1396 | 8.88 | |||
9 | A' | 1459 | 1375 | 61.17 | |||
10 | A' | 1341 | 1264 | 8.38 | |||
11 | A' | 1211 | 1141 | 254.46 | |||
12 | A' | 1124 | 1059 | 64.87 | |||
13 | A' | 1043 | 983 | 1.15 | |||
14 | A' | 844 | 796 | 6.22 | |||
15 | A' | 625 | 589 | 22.92 | |||
16 | A' | 475 | 447 | 21.76 | |||
17 | A' | 255 | 240 | 2.38 | |||
18 | A" | 3217 | 3031 | 22.57 | |||
19 | A" | 3168 | 2985 | 3.54 | |||
20 | A" | 1543 | 1454 | 6.10 | |||
21 | A" | 1315 | 1239 | 0.01 | |||
22 | A" | 1145 | 1079 | 0.50 | |||
23 | A" | 832 | 784 | 10.76 | |||
24 | A" | 645 | 608 | 103.66 | |||
25 | A" | 524 | 493 | 32.41 | |||
26 | A" | 218 | 206 | 0.00 | |||
27 | A" | 46 | 43 | 0.01 |
A | B | C |
---|---|---|
0.33783 | 0.12706 | 0.09557 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.570 | 0.000 |
C2 | -0.600 | -0.814 | 0.000 |
C3 | 0.452 | -1.916 | 0.000 |
O4 | -0.962 | 1.529 | 0.000 |
O5 | 1.182 | 0.837 | 0.000 |
H6 | -1.254 | -0.883 | 0.872 |
H7 | -1.254 | -0.883 | -0.872 |
H8 | -0.031 | -2.893 | 0.000 |
H9 | 1.090 | -1.845 | -0.880 |
H10 | 1.090 | -1.845 | 0.880 |
H11 | -0.509 | 2.384 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5089 | 2.5273 | 1.3583 | 1.2114 | 2.1086 | 2.1086 | 3.4634 | 2.7919 | 2.7919 | 1.8841 | C2 | 1.5089 | 1.5238 | 2.3712 | 2.4293 | 1.0925 | 1.0925 | 2.1553 | 2.1661 | 2.1661 | 3.1999 | C3 | 2.5273 | 1.5238 | 3.7245 | 2.8485 | 2.1770 | 2.1770 | 1.0899 | 1.0890 | 1.0890 | 4.4067 | O4 | 1.3583 | 2.3712 | 3.7245 | 2.2525 | 2.5820 | 2.5820 | 4.5192 | 4.0458 | 4.0458 | 0.9678 | O5 | 1.2114 | 2.4293 | 2.8485 | 2.2525 | 3.1070 | 3.1070 | 3.9226 | 2.8244 | 2.8244 | 2.2914 | H6 | 2.1086 | 1.0925 | 2.1770 | 2.5820 | 3.1070 | 1.7448 | 2.5091 | 3.0804 | 2.5333 | 3.4633 | H7 | 2.1086 | 1.0925 | 2.1770 | 2.5820 | 3.1070 | 1.7448 | 2.5091 | 2.5333 | 3.0804 | 3.4633 | H8 | 3.4634 | 2.1553 | 1.0899 | 4.5192 | 3.9226 | 2.5091 | 2.5091 | 1.7691 | 1.7691 | 5.2990 | H9 | 2.7919 | 2.1661 | 1.0890 | 4.0458 | 2.8244 | 3.0804 | 2.5333 | 1.7691 | 1.7601 | 4.6061 | H10 | 2.7919 | 2.1661 | 1.0890 | 4.0458 | 2.8244 | 2.5333 | 3.0804 | 1.7691 | 1.7601 | 4.6061 | H11 | 1.8841 | 3.1999 | 4.4067 | 0.9678 | 2.2914 | 3.4633 | 3.4633 | 5.2990 | 4.6061 | 4.6061 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.888 | C1 | C2 | H6 | 107.222 | |
C1 | C2 | H7 | 107.222 | C1 | O4 | H11 | 106.984 | |
C2 | C1 | O4 | 111.478 | C2 | C1 | O5 | 126.170 | |
C2 | C3 | H8 | 109.985 | C2 | C3 | H9 | 110.907 | |
C2 | C3 | H10 | 110.907 | C3 | C2 | H6 | 111.572 | |
C3 | C2 | H7 | 111.572 | O4 | C1 | O5 | 122.353 | |
H6 | C2 | H7 | 105.984 | H8 | C3 | H9 | 108.566 | |
H8 | C3 | H10 | 108.566 | H9 | C3 | H10 | 107.829 |