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 | -568.071422 |
Energy at 298.15K | |
HF Energy | -567.327731 |
Nuclear repulsion energy | 203.655362 |
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' | 3300 | 3198 | 1.17 | 139.91 | 0.16 | 0.28 |
2 | A' | 3277 | 3176 | 0.31 | 94.19 | 0.27 | 0.42 |
3 | A' | 3266 | 3165 | 2.16 | 93.89 | 0.47 | 0.64 |
4 | A' | 1473 | 1428 | 12.06 | 8.74 | 0.23 | 0.38 |
5 | A' | 1393 | 1350 | 31.66 | 27.93 | 0.20 | 0.34 |
6 | A' | 1352 | 1310 | 2.33 | 2.03 | 0.71 | 0.83 |
7 | A' | 1247 | 1209 | 10.66 | 2.72 | 0.24 | 0.39 |
8 | A' | 1151 | 1116 | 5.33 | 6.27 | 0.20 | 0.33 |
9 | A' | 1058 | 1026 | 5.78 | 15.69 | 0.09 | 0.16 |
10 | A' | 898 | 870 | 9.85 | 11.78 | 0.05 | 0.09 |
11 | A' | 886 | 859 | 41.36 | 10.32 | 0.09 | 0.16 |
12 | A' | 772 | 748 | 0.59 | 3.38 | 0.73 | 0.85 |
13 | A' | 619 | 600 | 0.41 | 8.16 | 0.27 | 0.42 |
14 | A" | 869 | 842 | 3.12 | 0.03 | 0.75 | 0.86 |
15 | A" | 781 | 757 | 63.50 | 0.00 | 0.75 | 0.86 |
16 | A" | 706 | 684 | 11.04 | 0.18 | 0.75 | 0.86 |
17 | A" | 610 | 592 | 12.25 | 0.11 | 0.75 | 0.86 |
18 | A" | 467 | 453 | 0.14 | 0.20 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.28215 | 0.18000 | 0.10989 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 1.190 | 0.000 |
C2 | -1.207 | -0.059 | 0.000 |
C3 | 1.225 | -0.022 | 0.000 |
N4 | -0.736 | -1.298 | 0.000 |
C5 | 0.639 | -1.280 | 0.000 |
H6 | -2.268 | 0.188 | 0.000 |
H7 | 2.283 | 0.237 | 0.000 |
H8 | 1.191 | -2.220 | 0.000 |
S1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
S1 | 1.7364 | 1.7232 | 2.5943 | 2.5511 | 2.4791 | 2.4735 | 3.6116 | C2 | 1.7364 | 2.4324 | 1.3255 | 2.2129 | 1.0895 | 3.5017 | 3.2275 | C3 | 1.7232 | 2.4324 | 2.3401 | 1.3883 | 3.4995 | 1.0883 | 2.1985 | N4 | 2.5943 | 1.3255 | 2.3401 | 1.3750 | 2.1342 | 3.3864 | 2.1358 | C5 | 2.5511 | 2.2129 | 1.3883 | 1.3750 | 3.2564 | 2.2367 | 1.0899 | H6 | 2.4791 | 1.0895 | 3.4995 | 2.1342 | 3.2564 | 4.5506 | 4.2141 | H7 | 2.4735 | 3.5017 | 1.0883 | 3.3864 | 2.2367 | 4.5506 | 2.6886 | H8 | 3.6116 | 3.2275 | 2.1985 | 2.1358 | 1.0899 | 4.2141 | 2.6886 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | N4 | 115.184 | S1 | C2 | H6 | 120.916 | |
S1 | C3 | C5 | 109.679 | S1 | C3 | H7 | 121.583 | |
C2 | S1 | C3 | 89.348 | C2 | N4 | C5 | 110.048 | |
C3 | C5 | N4 | 115.741 | C3 | C5 | H8 | 124.600 | |
N4 | C2 | H6 | 123.900 | N4 | C5 | H8 | 119.659 | |
C5 | C3 | H7 | 128.738 |