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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -193.736250 |
Energy at 298.15K | -193.745251 |
HF Energy | -193.102465 |
Nuclear repulsion energy | 133.158962 |
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' | 3147 | 3027 | ||||
2 | A' | 3139 | 3020 | ||||
3 | A' | 3061 | 2945 | ||||
4 | A' | 3001 | 2887 | ||||
5 | A' | 2980 | 2867 | ||||
6 | A' | 1578 | 1518 | ||||
7 | A' | 1549 | 1491 | ||||
8 | A' | 1543 | 1485 | ||||
9 | A' | 1512 | 1455 | ||||
10 | A' | 1467 | 1412 | ||||
11 | A' | 1428 | 1374 | ||||
12 | A' | 1259 | 1211 | ||||
13 | A' | 1181 | 1136 | ||||
14 | A' | 1138 | 1095 | ||||
15 | A' | 1056 | 1016 | ||||
16 | A' | 886 | 852 | ||||
17 | A' | 476 | 458 | ||||
18 | A' | 296 | 284 | ||||
19 | A" | 3150 | 3031 | ||||
20 | A" | 3052 | 2936 | ||||
21 | A" | 3011 | 2897 | ||||
22 | A" | 1530 | 1472 | ||||
23 | A" | 1529 | 1471 | ||||
24 | A" | 1317 | 1267 | ||||
25 | A" | 1226 | 1180 | ||||
26 | A" | 1185 | 1140 | ||||
27 | A" | 840 | 808 | ||||
28 | A" | 275 | 264 | ||||
29 | A" | 220 | 212 | ||||
30 | A" | 114 | 110 |
A | B | C |
---|---|---|
0.92604 | 0.13855 | 0.12943 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.329 | 1.230 | 0.000 |
O2 | 0.007 | 0.716 | 0.000 |
C3 | 0.000 | -0.707 | 0.000 |
C4 | -1.448 | -1.165 | 0.000 |
H5 | 1.247 | 2.322 | 0.000 |
H6 | 1.888 | 0.909 | 0.896 |
H7 | 1.888 | 0.909 | -0.896 |
H8 | 0.533 | -1.090 | -0.891 |
H9 | 0.533 | -1.090 | 0.891 |
H10 | -1.506 | -2.262 | 0.000 |
H11 | -1.964 | -0.785 | 0.890 |
H12 | -1.964 | -0.785 | -0.890 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4187 | 2.3497 | 3.6678 | 1.0953 | 1.1038 | 1.1038 | 2.6101 | 2.6101 | 4.4988 | 3.9626 | 3.9626 | O2 | 1.4187 | 1.4230 | 2.3783 | 2.0292 | 2.0924 | 2.0924 | 2.0811 | 2.0811 | 3.3405 | 2.6329 | 2.6329 | C3 | 2.3497 | 1.4230 | 1.5188 | 3.2761 | 2.6419 | 2.6419 | 1.1062 | 1.1062 | 2.1650 | 2.1578 | 2.1578 | C4 | 3.6678 | 2.3783 | 1.5188 | 4.4074 | 4.0293 | 4.0293 | 2.1731 | 2.1731 | 1.0984 | 1.0967 | 1.0967 | H5 | 1.0953 | 2.0292 | 3.2761 | 4.4074 | 1.7924 | 1.7924 | 3.5985 | 3.5985 | 5.3477 | 4.5563 | 4.5563 | H6 | 1.1038 | 2.0924 | 2.6419 | 4.0293 | 1.7924 | 1.7916 | 3.0042 | 2.4153 | 4.7309 | 4.2086 | 4.5717 | H7 | 1.1038 | 2.0924 | 2.6419 | 4.0293 | 1.7924 | 1.7916 | 2.4153 | 3.0042 | 4.7309 | 4.5717 | 4.2086 | H8 | 2.6101 | 2.0811 | 1.1062 | 2.1731 | 3.5985 | 3.0042 | 2.4153 | 1.7814 | 2.5149 | 3.0818 | 2.5153 | H9 | 2.6101 | 2.0811 | 1.1062 | 2.1731 | 3.5985 | 2.4153 | 3.0042 | 1.7814 | 2.5149 | 2.5153 | 3.0818 | H10 | 4.4988 | 3.3405 | 2.1650 | 1.0984 | 5.3477 | 4.7309 | 4.7309 | 2.5149 | 2.5149 | 1.7839 | 1.7839 | H11 | 3.9626 | 2.6329 | 2.1578 | 1.0967 | 4.5563 | 4.2086 | 4.5717 | 3.0818 | 2.5153 | 1.7839 | 1.7799 | H12 | 3.9626 | 2.6329 | 2.1578 | 1.0967 | 4.5563 | 4.5717 | 4.2086 | 2.5153 | 3.0818 | 1.7839 | 1.7799 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 111.555 | O2 | C1 | H5 | 106.932 | |
O2 | C1 | H6 | 111.487 | O2 | C1 | H7 | 111.487 | |
O2 | C3 | C4 | 107.845 | O2 | C3 | H8 | 110.105 | |
O2 | C3 | H9 | 110.105 | C3 | C4 | H10 | 110.600 | |
C3 | C4 | H11 | 110.135 | C3 | C4 | H12 | 110.135 | |
C4 | C3 | H8 | 110.773 | C4 | C3 | H9 | 110.773 | |
H5 | C1 | H6 | 109.192 | H5 | C1 | H7 | 109.192 | |
H6 | C1 | H7 | 108.504 | H8 | C3 | H9 | 107.254 | |
H10 | C4 | H11 | 108.717 | H10 | C4 | H12 | 108.717 | |
H11 | C4 | H12 | 108.486 |