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 | -283.966064 |
Energy at 298.15K | -283.972962 |
HF Energy | -282.959648 |
Nuclear repulsion energy | 179.491526 |
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' | 3773 | 3590 | 77.84 | |||
2 | A' | 3546 | 3374 | 4.05 | |||
3 | A' | 3102 | 2952 | 13.11 | |||
4 | A' | 1820 | 1732 | 241.17 | |||
5 | A' | 1678 | 1596 | 17.74 | |||
6 | A' | 1470 | 1399 | 13.82 | |||
7 | A' | 1418 | 1349 | 26.69 | |||
8 | A' | 1315 | 1252 | 17.15 | |||
9 | A' | 1181 | 1124 | 45.15 | |||
10 | A' | 1139 | 1084 | 247.67 | |||
11 | A' | 945 | 899 | 121.88 | |||
12 | A' | 839 | 799 | 81.96 | |||
13 | A' | 638 | 607 | 6.55 | |||
14 | A' | 468 | 446 | 30.72 | |||
15 | A' | 259 | 246 | 9.65 | |||
16 | A" | 3632 | 3456 | 8.82 | |||
17 | A" | 3151 | 2998 | 3.72 | |||
18 | A" | 1397 | 1329 | 0.16 | |||
19 | A" | 1193 | 1135 | 0.88 | |||
20 | A" | 925 | 880 | 1.58 | |||
21 | A" | 652 | 621 | 89.94 | |||
22 | A" | 513 | 488 | 31.70 | |||
23 | A" | 213 | 202 | 45.11 | |||
24 | A" | 63 | 60 | 5.91 |
A | B | C |
---|---|---|
0.34447 | 0.13014 | 0.09754 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.548 | 0.000 |
O2 | 1.184 | 0.824 | 0.000 |
O3 | -0.992 | 1.468 | 0.000 |
C4 | -0.568 | -0.846 | 0.000 |
N5 | 0.405 | -1.906 | 0.000 |
H6 | -0.532 | 2.316 | 0.000 |
H7 | -1.216 | -0.926 | 0.873 |
H8 | -1.216 | -0.926 | -0.873 |
H9 | 1.003 | -1.839 | 0.810 |
H10 | 1.003 | -1.839 | -0.810 |
C1 | O2 | O3 | C4 | N5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2155 | 1.3532 | 1.5050 | 2.4873 | 1.8467 | 2.1006 | 2.1006 | 2.7131 | 2.7131 | O2 | 1.2155 | 2.2690 | 2.4201 | 2.8393 | 2.2738 | 3.0957 | 3.0957 | 2.7897 | 2.7897 | O3 | 1.3532 | 2.2690 | 2.3526 | 3.6520 | 0.9648 | 2.5580 | 2.5580 | 3.9466 | 3.9466 | C4 | 1.5050 | 2.4201 | 2.3526 | 1.4389 | 3.1623 | 1.0901 | 1.0901 | 2.0277 | 2.0277 | N5 | 2.4873 | 2.8393 | 3.6520 | 1.4389 | 4.3251 | 2.0857 | 2.0857 | 1.0095 | 1.0095 | H6 | 1.8467 | 2.2738 | 0.9648 | 3.1623 | 4.3251 | 3.4266 | 3.4266 | 4.5035 | 4.5035 | H7 | 2.1006 | 3.0957 | 2.5580 | 1.0901 | 2.0857 | 3.4266 | 1.7457 | 2.4007 | 2.9312 | H8 | 2.1006 | 3.0957 | 2.5580 | 1.0901 | 2.0857 | 3.4266 | 1.7457 | 2.9312 | 2.4007 | H9 | 2.7131 | 2.7897 | 3.9466 | 2.0277 | 1.0095 | 4.5035 | 2.4007 | 2.9312 | 1.6203 | H10 | 2.7131 | 2.7897 | 3.9466 | 2.0277 | 1.0095 | 4.5035 | 2.9312 | 2.4007 | 1.6203 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 104.374 | C1 | C4 | N5 | 115.300 | |
C1 | C4 | H7 | 106.996 | C1 | C4 | H8 | 106.996 | |
O2 | C1 | O3 | 124.012 | O2 | C1 | C4 | 125.307 | |
O3 | C1 | C4 | 110.682 | C4 | N5 | H9 | 110.600 | |
C4 | N5 | H10 | 110.600 | N5 | C4 | H7 | 110.355 | |
N5 | C4 | H8 | 110.355 | H7 | C4 | H8 | 106.393 | |
H9 | N5 | H10 | 106.754 |