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 | -208.874208 |
Energy at 298.15K | -208.880584 |
HF Energy | -208.039376 |
Nuclear repulsion energy | 121.615203 |
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' | 3778 | 3683 | ||||
2 | A' | 3526 | 3437 | ||||
3 | A' | 3155 | 3076 | ||||
4 | A' | 3056 | 2979 | ||||
5 | A' | 1743 | 1699 | ||||
6 | A' | 1496 | 1458 | ||||
7 | A' | 1458 | 1421 | ||||
8 | A' | 1394 | 1358 | ||||
9 | A' | 1274 | 1242 | ||||
10 | A' | 1121 | 1092 | ||||
11 | A' | 1021 | 995 | ||||
12 | A' | 877 | 854 | ||||
13 | A' | 549 | 535 | ||||
14 | A' | 420 | 409 | ||||
15 | A" | 3128 | 3049 | ||||
16 | A" | 1482 | 1445 | ||||
17 | A" | 1071 | 1044 | ||||
18 | A" | 858 | 837 | ||||
19 | A" | 621 | 605 | ||||
20 | A" | 519 | 506 | ||||
21 | A" | 138 | 134 |
A | B | C |
---|---|---|
0.36169 | 0.31035 | 0.17237 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.131 | 0.000 |
C2 | 0.921 | -1.054 | 0.000 |
N3 | 0.282 | 1.373 | 0.000 |
O4 | -1.300 | -0.257 | 0.000 |
H5 | 1.962 | -0.737 | 0.000 |
H6 | 0.728 | -1.669 | 0.881 |
H7 | 0.728 | -1.669 | -0.881 |
H8 | 1.290 | 1.498 | 0.000 |
H9 | -1.810 | 0.565 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5016 | 1.2731 | 1.3570 | 2.1455 | 2.1321 | 2.1321 | 1.8793 | 1.8612 | C2 | 1.5016 | 2.5099 | 2.3604 | 1.0882 | 1.0910 | 1.0910 | 2.5786 | 3.1752 | N3 | 1.2731 | 2.5099 | 2.2717 | 2.6967 | 3.1977 | 3.1977 | 1.0159 | 2.2427 | O4 | 1.3570 | 2.3604 | 2.2717 | 3.2975 | 2.6236 | 2.6236 | 3.1289 | 0.9671 | H5 | 2.1455 | 1.0882 | 2.6967 | 3.2975 | 1.7796 | 1.7796 | 2.3331 | 3.9903 | H6 | 2.1321 | 1.0910 | 3.1977 | 2.6236 | 1.7796 | 1.7612 | 3.3343 | 3.4938 | H7 | 2.1321 | 1.0910 | 3.1977 | 2.6236 | 1.7796 | 1.7612 | 3.3343 | 3.4938 | H8 | 1.8793 | 2.5786 | 1.0159 | 3.1289 | 2.3331 | 3.3343 | 3.3343 | 3.2376 | H9 | 1.8612 | 3.1752 | 2.2427 | 0.9671 | 3.9903 | 3.4938 | 3.4938 | 3.2376 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.876 | C1 | C2 | H6 | 109.635 | |
C1 | C2 | H7 | 109.635 | C1 | N3 | H8 | 109.867 | |
C1 | O4 | H9 | 105.176 | C2 | C1 | N3 | 129.344 | |
C2 | C1 | O4 | 111.221 | N3 | C1 | O4 | 119.435 | |
H5 | C2 | H6 | 109.497 | H5 | C2 | H7 | 109.497 | |
H6 | C2 | H7 | 107.638 |