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 Os out of place | 1A' |
hartrees | |
---|---|
Energy at 0K | -244.448857 |
Energy at 298.15K | |
HF Energy | -243.699838 |
Nuclear repulsion energy | 123.961559 |
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' | 3231 | 3131 | 1.68 | |||
2 | A' | 3117 | 3021 | 2.25 | |||
3 | A' | 1478 | 1432 | 10.98 | |||
4 | A' | 1423 | 1379 | 36.47 | |||
5 | A' | 1407 | 1364 | 14.04 | |||
6 | A' | 1135 | 1100 | 0.14 | |||
7 | A' | 940 | 911 | 4.24 | |||
8 | A' | 669 | 648 | 23.14 | |||
9 | A' | 597 | 579 | 2.62 | |||
10 | A" | 3259 | 3159 | 0.02 | |||
11 | A" | 1762 | 1708 | 156.59 | |||
12 | A" | 1467 | 1422 | 21.26 | |||
13 | A" | 1118 | 1084 | 3.07 | |||
14 | A" | 480 | 465 | 0.87 | |||
15 | A" | 19 | 18 | 0.00 |
A | B | C |
---|---|---|
0.40145 | 0.34995 | 0.19395 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.001 | -1.325 | 0.000 |
N2 | -0.011 | 0.167 | 0.000 |
H3 | 1.054 | -1.633 | 0.000 |
H4 | -0.499 | -1.664 | 0.912 |
H5 | -0.499 | -1.664 | -0.912 |
O6 | 0.001 | 0.734 | -1.100 |
O7 | 0.001 | 0.734 | 1.100 |
C1 | N2 | H3 | H4 | H5 | O6 | O7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4922 | 1.0971 | 1.0939 | 1.0939 | 2.3340 | 2.3340 | N2 | 1.4922 | 2.0916 | 2.1030 | 2.1030 | 1.2372 | 1.2372 | H3 | 1.0971 | 2.0916 | 1.8012 | 1.8012 | 2.8138 | 2.8138 | H4 | 1.0939 | 2.1030 | 1.8012 | 1.8240 | 3.1696 | 2.4565 | H5 | 1.0939 | 2.1030 | 1.8012 | 1.8240 | 2.4565 | 3.1696 | O6 | 2.3340 | 1.2372 | 2.8138 | 3.1696 | 2.4565 | 2.1996 | O7 | 2.3340 | 1.2372 | 2.8138 | 2.4565 | 3.1696 | 2.1996 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O6 | 117.245 | C1 | N2 | O7 | 117.245 | |
N2 | C1 | H3 | 106.769 | N2 | C1 | H4 | 107.827 | |
N2 | C1 | H5 | 107.827 | H3 | C1 | H4 | 110.591 | |
H3 | C1 | H5 | 110.591 | H4 | C1 | H5 | 112.964 | |
O6 | N2 | O7 | 125.483 |