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 | -244.351318 |
Energy at 298.15K | |
HF Energy | -243.657013 |
Nuclear repulsion energy | 124.688318 |
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' | 3225 | 3063 | 1.57 | |||
2 | A' | 3126 | 2969 | 1.36 | |||
3 | A' | 1524 | 1448 | 11.14 | |||
4 | A' | 1490 | 1415 | 70.09 | |||
5 | A' | 1461 | 1388 | 5.96 | |||
6 | A' | 1175 | 1116 | 0.88 | |||
7 | A' | 961 | 913 | 5.01 | |||
8 | A' | 684 | 650 | 30.28 | |||
9 | A' | 619 | 588 | 6.94 | |||
10 | A" | 3253 | 3090 | 0.38 | |||
11 | A" | 1719 | 1633 | 272.85 | |||
12 | A" | 1516 | 1440 | 32.97 | |||
13 | A" | 1145 | 1087 | 13.85 | |||
14 | A" | 492 | 467 | 0.79 | |||
15 | A" | 31 | 29 | 0.00 |
A | B | C |
---|---|---|
0.40634 | 0.35357 | 0.19616 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.002 | -1.319 | 0.000 |
N2 | -0.014 | 0.170 | 0.000 |
H3 | 1.050 | -1.625 | 0.000 |
H4 | -0.498 | -1.656 | 0.907 |
H5 | -0.498 | -1.656 | -0.907 |
O6 | 0.002 | 0.729 | -1.093 |
O7 | 0.002 | 0.729 | 1.093 |
C1 | N2 | H3 | H4 | H5 | O6 | O7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4885 | 1.0925 | 1.0890 | 1.0890 | 2.3210 | 2.3210 | N2 | 1.4885 | 2.0866 | 2.0955 | 2.0955 | 1.2278 | 1.2278 | H3 | 1.0925 | 2.0866 | 1.7944 | 1.7944 | 2.7992 | 2.7992 | H4 | 1.0890 | 2.0955 | 1.7944 | 1.8140 | 3.1525 | 2.4440 | H5 | 1.0890 | 2.0955 | 1.7944 | 1.8140 | 2.4440 | 3.1525 | O6 | 2.3210 | 1.2278 | 2.7992 | 3.1525 | 2.4440 | 2.1859 | O7 | 2.3210 | 1.2278 | 2.7992 | 2.4440 | 3.1525 | 2.1859 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O6 | 117.081 | C1 | N2 | O7 | 117.081 | |
N2 | C1 | H3 | 106.883 | N2 | C1 | H4 | 107.771 | |
N2 | C1 | H5 | 107.771 | H3 | C1 | H4 | 110.681 | |
H3 | C1 | H5 | 110.681 | H4 | C1 | H5 | 112.788 | |
O6 | N2 | O7 | 125.795 |