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 | -208.813336 |
Energy at 298.15K | -208.819650 |
HF Energy | -208.013393 |
Nuclear repulsion energy | 121.252447 |
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' | 3807 | 3661 | ||||
2 | A' | 3536 | 3400 | ||||
3 | A' | 3165 | 3043 | ||||
4 | A' | 3065 | 2947 | ||||
5 | A' | 1732 | 1666 | ||||
6 | A' | 1499 | 1441 | ||||
7 | A' | 1461 | 1405 | ||||
8 | A' | 1396 | 1342 | ||||
9 | A' | 1281 | 1232 | ||||
10 | A' | 1122 | 1078 | ||||
11 | A' | 1020 | 981 | ||||
12 | A' | 875 | 842 | ||||
13 | A' | 547 | 526 | ||||
14 | A' | 419 | 403 | ||||
15 | A" | 3143 | 3022 | ||||
16 | A" | 1485 | 1428 | ||||
17 | A" | 1069 | 1027 | ||||
18 | A" | 851 | 818 | ||||
19 | A" | 605 | 582 | ||||
20 | A" | 502 | 483 | ||||
21 | A" | 119 | 115 |
A | B | C |
---|---|---|
0.36014 | 0.30793 | 0.17133 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.132 | 0.000 |
C2 | 0.927 | -1.056 | 0.000 |
N3 | 0.274 | 1.382 | 0.000 |
O4 | -1.300 | -0.265 | 0.000 |
H5 | 1.973 | -0.735 | 0.000 |
H6 | 0.733 | -1.672 | 0.886 |
H7 | 0.733 | -1.672 | -0.886 |
H8 | 1.286 | 1.506 | 0.000 |
H9 | -1.805 | 0.560 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5077 | 1.2791 | 1.3595 | 2.1550 | 2.1391 | 2.1391 | 1.8814 | 1.8547 | C2 | 1.5077 | 2.5241 | 2.3640 | 1.0935 | 1.0956 | 1.0956 | 2.5875 | 3.1743 | N3 | 1.2791 | 2.5241 | 2.2780 | 2.7142 | 3.2121 | 3.2121 | 1.0190 | 2.2356 | O4 | 1.3595 | 2.3640 | 2.2780 | 3.3065 | 2.6263 | 2.6263 | 3.1339 | 0.9666 | H5 | 2.1550 | 1.0935 | 2.7142 | 3.3065 | 1.7881 | 1.7881 | 2.3444 | 3.9933 | H6 | 2.1391 | 1.0956 | 3.2121 | 2.6263 | 1.7881 | 1.7712 | 3.3447 | 3.4933 | H7 | 2.1391 | 1.0956 | 3.2121 | 2.6263 | 1.7881 | 1.7712 | 3.3447 | 3.4933 | H8 | 1.8814 | 2.5875 | 1.0190 | 3.1339 | 2.3444 | 3.3447 | 3.3447 | 3.2320 | H9 | 1.8547 | 3.1743 | 2.2356 | 0.9666 | 3.9933 | 3.4933 | 3.4933 | 3.2320 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.880 | C1 | C2 | H6 | 109.490 | |
C1 | C2 | H7 | 109.490 | C1 | N3 | H8 | 109.387 | |
C1 | O4 | H9 | 104.492 | C2 | C1 | N3 | 129.669 | |
C2 | C1 | O4 | 110.974 | N3 | C1 | O4 | 119.357 | |
H5 | C2 | H6 | 109.533 | H5 | C2 | H7 | 109.533 | |
H6 | C2 | H7 | 107.859 |