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 | -283.664192 |
Energy at 298.15K | -283.671239 |
HF Energy | -282.846178 |
Nuclear repulsion energy | 179.491035 |
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' | 3904 | 3633 | 61.14 | |||
2 | A' | 3609 | 3358 | 0.77 | |||
3 | A' | 3154 | 2935 | 14.25 | |||
4 | A' | 1929 | 1795 | 266.28 | |||
5 | A' | 1732 | 1612 | 21.58 | |||
6 | A' | 1528 | 1422 | 8.91 | |||
7 | A' | 1478 | 1375 | 35.36 | |||
8 | A' | 1366 | 1271 | 12.51 | |||
9 | A' | 1226 | 1141 | 222.79 | |||
10 | A' | 1184 | 1102 | 71.93 | |||
11 | A' | 997 | 927 | 156.43 | |||
12 | A' | 871 | 810 | 73.64 | |||
13 | A' | 656 | 610 | 12.22 | |||
14 | A' | 477 | 444 | 34.62 | |||
15 | A' | 268 | 249 | 9.51 | |||
16 | A" | 3689 | 3433 | 1.60 | |||
17 | A" | 3201 | 2979 | 8.98 | |||
18 | A" | 1432 | 1332 | 0.30 | |||
19 | A" | 1220 | 1135 | 1.06 | |||
20 | A" | 950 | 884 | 2.28 | |||
21 | A" | 673 | 626 | 117.00 | |||
22 | A" | 523 | 486 | 32.84 | |||
23 | A" | 247 | 230 | 54.11 | |||
24 | A" | 72 | 67 | 5.37 |
A | B | C |
---|---|---|
0.34584 | 0.13005 | 0.09760 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.549 | 0.000 |
O2 | 1.183 | 0.812 | 0.000 |
O3 | -0.981 | 1.478 | 0.000 |
C4 | -0.575 | -0.845 | 0.000 |
N5 | 0.401 | -1.908 | 0.000 |
H6 | -0.516 | 2.320 | 0.000 |
H7 | -1.224 | -0.925 | 0.872 |
H8 | -1.224 | -0.925 | -0.872 |
H9 | 0.998 | -1.831 | 0.810 |
H10 | 0.998 | -1.831 | -0.810 |
C1 | O2 | O3 | C4 | N5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2118 | 1.3513 | 1.5087 | 2.4896 | 1.8445 | 2.1054 | 2.1054 | 2.7056 | 2.7056 | O2 | 1.2118 | 2.2645 | 2.4164 | 2.8303 | 2.2715 | 3.0937 | 3.0937 | 2.7709 | 2.7709 | O3 | 1.3513 | 2.2645 | 2.3590 | 3.6574 | 0.9621 | 2.5686 | 2.5686 | 3.9407 | 3.9407 | C4 | 1.5087 | 2.4164 | 2.3590 | 1.4426 | 3.1663 | 1.0897 | 1.0897 | 2.0261 | 2.0261 | N5 | 2.4896 | 2.8303 | 3.6574 | 1.4426 | 4.3263 | 2.0890 | 2.0890 | 1.0100 | 1.0100 | H6 | 1.8445 | 2.2715 | 0.9621 | 3.1663 | 4.3263 | 3.4346 | 3.4346 | 4.4926 | 4.4926 | H7 | 2.1054 | 3.0937 | 2.5686 | 1.0897 | 2.0890 | 3.4346 | 1.7446 | 2.4003 | 2.9307 | H8 | 2.1054 | 3.0937 | 2.5686 | 1.0897 | 2.0890 | 3.4346 | 1.7446 | 2.9307 | 2.4003 | H9 | 2.7056 | 2.7709 | 3.9407 | 2.0261 | 1.0100 | 4.4926 | 2.4003 | 2.9307 | 1.6209 | H10 | 2.7056 | 2.7709 | 3.9407 | 2.0261 | 1.0100 | 4.4926 | 2.9307 | 2.4003 | 1.6209 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 104.489 | C1 | C4 | N5 | 115.021 | |
C1 | C4 | H7 | 107.136 | C1 | C4 | H8 | 107.136 | |
O2 | C1 | O3 | 124.038 | O2 | C1 | C4 | 124.939 | |
O3 | C1 | C4 | 111.023 | C4 | N5 | H9 | 110.148 | |
C4 | N5 | H10 | 110.148 | N5 | C4 | H7 | 110.389 | |
N5 | C4 | H8 | 110.389 | H7 | C4 | H8 | 106.346 | |
H9 | N5 | H10 | 106.723 |