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 | -283.502676 |
Energy at 298.15K | -283.509791 |
HF Energy | -282.830154 |
Nuclear repulsion energy | 180.164960 |
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' | 3880 | 3592 | 83.21 | |||
2 | A' | 3637 | 3367 | 2.01 | |||
3 | A' | 3186 | 2950 | 13.78 | |||
4 | A' | 1964 | 1818 | 308.88 | |||
5 | A' | 1791 | 1658 | 25.05 | |||
6 | A' | 1562 | 1446 | 11.58 | |||
7 | A' | 1517 | 1405 | 38.61 | |||
8 | A' | 1398 | 1295 | 12.96 | |||
9 | A' | 1260 | 1167 | 245.48 | |||
10 | A' | 1213 | 1123 | 59.82 | |||
11 | A' | 1022 | 946 | 183.62 | |||
12 | A' | 891 | 825 | 77.13 | |||
13 | A' | 673 | 623 | 12.66 | |||
14 | A' | 489 | 453 | 35.97 | |||
15 | A' | 273 | 253 | 10.13 | |||
16 | A" | 3719 | 3443 | 4.25 | |||
17 | A" | 3231 | 2991 | 8.78 | |||
18 | A" | 1464 | 1355 | 0.14 | |||
19 | A" | 1252 | 1159 | 1.43 | |||
20 | A" | 976 | 903 | 4.61 | |||
21 | A" | 695 | 643 | 128.31 | |||
22 | A" | 537 | 497 | 34.82 | |||
23 | A" | 251 | 233 | 59.49 | |||
24 | A" | 76 | 70 | 5.61 |
A | B | C |
---|---|---|
0.34905 | 0.13092 | 0.09835 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.547 | 0.000 |
O2 | 1.171 | 0.816 | 0.000 |
O3 | -0.963 | 1.482 | 0.000 |
C4 | -0.579 | -0.850 | 0.000 |
N5 | 0.398 | -1.912 | 0.000 |
H6 | -0.525 | 2.343 | 0.000 |
H7 | -1.229 | -0.942 | 0.870 |
H8 | -1.229 | -0.942 | -0.870 |
H9 | 1.002 | -1.818 | 0.805 |
H10 | 1.002 | -1.818 | -0.805 |
C1 | O2 | O3 | C4 | N5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2012 | 1.3421 | 1.5123 | 2.4914 | 1.8704 | 2.1171 | 2.1171 | 2.6916 | 2.6916 | O2 | 1.2012 | 2.2358 | 2.4154 | 2.8348 | 2.2819 | 3.0985 | 3.0985 | 2.7586 | 2.7586 | O3 | 1.3421 | 2.2358 | 2.3632 | 3.6567 | 0.9662 | 2.5881 | 2.5881 | 3.9238 | 3.9238 | C4 | 1.5123 | 2.4154 | 2.3632 | 1.4430 | 3.1930 | 1.0895 | 1.0895 | 2.0205 | 2.0205 | N5 | 2.4914 | 2.8348 | 3.6567 | 1.4430 | 4.3536 | 2.0844 | 2.0844 | 1.0103 | 1.0103 | H6 | 1.8704 | 2.2819 | 0.9662 | 3.1930 | 4.3536 | 3.4694 | 3.4694 | 4.5040 | 4.5040 | H7 | 2.1171 | 3.0985 | 2.5881 | 1.0895 | 2.0844 | 3.4694 | 1.7391 | 2.3974 | 2.9234 | H8 | 2.1171 | 3.0985 | 2.5881 | 1.0895 | 2.0844 | 3.4694 | 1.7391 | 2.9234 | 2.3974 | H9 | 2.6916 | 2.7586 | 3.9238 | 2.0205 | 1.0103 | 4.5040 | 2.3974 | 2.9234 | 1.6092 | H10 | 2.6916 | 2.7586 | 3.9238 | 2.0205 | 1.0103 | 4.5040 | 2.9234 | 2.3974 | 1.6092 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 107.123 | C1 | C4 | N5 | 114.900 | |
C1 | C4 | H7 | 107.813 | C1 | C4 | H8 | 107.813 | |
O2 | C1 | O3 | 122.974 | O2 | C1 | C4 | 125.394 | |
O3 | C1 | C4 | 111.632 | C4 | N5 | H9 | 109.621 | |
C4 | N5 | H10 | 109.621 | N5 | C4 | H7 | 110.001 | |
N5 | C4 | H8 | 110.001 | H7 | C4 | H8 | 105.899 | |
H9 | N5 | H10 | 105.570 |