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 | -208.708888 |
Energy at 298.15K | -208.715209 |
HF Energy | -207.990807 |
Nuclear repulsion energy | 120.394533 |
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' | 3736 | 3653 | ||||
2 | A' | 3488 | 3411 | ||||
3 | A' | 3141 | 3072 | ||||
4 | A' | 3037 | 2969 | ||||
5 | A' | 1713 | 1675 | ||||
6 | A' | 1468 | 1436 | ||||
7 | A' | 1430 | 1399 | ||||
8 | A' | 1370 | 1340 | ||||
9 | A' | 1267 | 1239 | ||||
10 | A' | 1108 | 1083 | ||||
11 | A' | 1004 | 981 | ||||
12 | A' | 863 | 844 | ||||
13 | A' | 540 | 528 | ||||
14 | A' | 414 | 405 | ||||
15 | A" | 3115 | 3046 | ||||
16 | A" | 1455 | 1423 | ||||
17 | A" | 1049 | 1025 | ||||
18 | A" | 839 | 820 | ||||
19 | A" | 599 | 586 | ||||
20 | A" | 514 | 503 | ||||
21 | A" | 133 | 130 |
A | B | C |
---|---|---|
0.35462 | 0.30419 | 0.16901 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.131 | 0.000 |
C2 | 0.955 | -1.043 | 0.000 |
N3 | 0.249 | 1.395 | 0.000 |
O4 | -1.305 | -0.292 | 0.000 |
H5 | 2.000 | -0.694 | 0.000 |
H6 | 0.773 | -1.667 | 0.893 |
H7 | 0.773 | -1.667 | -0.893 |
H8 | 1.263 | 1.550 | 0.000 |
H9 | -1.844 | 0.518 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5132 | 1.2878 | 1.3718 | 2.1633 | 2.1514 | 2.1514 | 1.8997 | 1.8843 | C2 | 1.5132 | 2.5374 | 2.3814 | 1.1015 | 1.1045 | 1.1045 | 2.6109 | 3.2048 | N3 | 1.2878 | 2.5374 | 2.2934 | 2.7251 | 3.2321 | 3.2321 | 1.0257 | 2.2695 | O4 | 1.3718 | 2.3814 | 2.2934 | 3.3292 | 2.6470 | 2.6470 | 3.1603 | 0.9729 | H5 | 2.1633 | 1.1015 | 2.7251 | 3.3292 | 1.8026 | 1.8026 | 2.3617 | 4.0305 | H6 | 2.1514 | 1.1045 | 3.2321 | 2.6470 | 1.8026 | 1.7852 | 3.3746 | 3.5245 | H7 | 2.1514 | 1.1045 | 3.2321 | 2.6470 | 1.8026 | 1.7852 | 3.3746 | 3.5245 | H8 | 1.8997 | 2.6109 | 1.0257 | 3.1603 | 2.3617 | 3.3746 | 3.3746 | 3.2741 | H9 | 1.8843 | 3.2048 | 2.2695 | 0.9729 | 4.0305 | 3.5245 | 3.5245 | 3.2741 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.672 | C1 | C2 | H6 | 109.556 | |
C1 | C2 | H7 | 109.556 | C1 | N3 | H8 | 109.873 | |
C1 | O4 | H9 | 105.694 | C2 | C1 | N3 | 129.709 | |
C2 | C1 | O4 | 111.173 | N3 | C1 | O4 | 119.118 | |
H5 | C2 | H6 | 109.591 | H5 | C2 | H7 | 109.591 | |
H6 | C2 | H7 | 107.823 |