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 | -244.497085 |
Energy at 298.15K | |
HF Energy | -243.759272 |
Nuclear repulsion energy | 127.069034 |
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' | 3298 | 3040 | 1.33 | |||
2 | A' | 3200 | 2950 | 1.20 | |||
3 | A' | 1592 | 1468 | 75.12 | |||
4 | A' | 1549 | 1428 | 16.52 | |||
5 | A' | 1496 | 1379 | 1.24 | |||
6 | A' | 1211 | 1117 | 0.95 | |||
7 | A' | 1018 | 938 | 4.42 | |||
8 | A' | 722 | 665 | 30.02 | |||
9 | A' | 666 | 614 | 7.35 | |||
10 | A" | 3329 | 3069 | 0.03 | |||
11 | A" | 1794 | 1654 | 492.96 | |||
12 | A" | 1542 | 1422 | 38.43 | |||
13 | A" | 1178 | 1086 | 17.80 | |||
14 | A" | 511 | 471 | 1.41 | |||
15 | A" | 22i | 20i | 0.01 |
A | B | C |
---|---|---|
0.42679 | 0.36211 | 0.20331 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | -1.304 | 0.000 |
N2 | -0.010 | 0.173 | 0.000 |
H3 | 1.038 | -1.604 | 0.000 |
H4 | -0.489 | -1.640 | 0.897 |
H5 | -0.489 | -1.640 | -0.897 |
O6 | 0.000 | 0.719 | -1.065 |
O7 | 0.000 | 0.719 | 1.065 |
C1 | N2 | H3 | H4 | H5 | O6 | O7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4774 | 1.0796 | 1.0759 | 1.0759 | 2.2863 | 2.2863 | N2 | 1.4774 | 2.0623 | 2.0792 | 2.0792 | 1.1970 | 1.1970 | H3 | 1.0796 | 2.0623 | 1.7713 | 1.7713 | 2.7574 | 2.7574 | H4 | 1.0759 | 2.0792 | 1.7713 | 1.7947 | 3.1074 | 2.4150 | H5 | 1.0759 | 2.0792 | 1.7713 | 1.7947 | 2.4150 | 3.1074 | O6 | 2.2863 | 1.1970 | 2.7574 | 3.1074 | 2.4150 | 2.1307 | O7 | 2.2863 | 1.1970 | 2.7574 | 2.4150 | 3.1074 | 2.1307 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O6 | 117.112 | C1 | N2 | O7 | 117.112 | |
N2 | C1 | H3 | 106.479 | N2 | C1 | H4 | 108.010 | |
N2 | C1 | H5 | 108.010 | H3 | C1 | H4 | 110.517 | |
H3 | C1 | H5 | 110.517 | H4 | C1 | H5 | 113.030 | |
O6 | N2 | O7 | 125.757 |