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 | -639.401898 |
Energy at 298.15K | -639.409180 |
HF Energy | -638.933507 |
Nuclear repulsion energy | 263.113975 |
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' | 3513 | 3306 | 33.66 | |||
2 | A' | 3290 | 3097 | 0.53 | |||
3 | A' | 3182 | 2995 | 0.01 | |||
4 | A' | 1692 | 1593 | 40.83 | |||
5 | A' | 1555 | 1464 | 13.38 | |||
6 | A' | 1474 | 1387 | 5.88 | |||
7 | A' | 1092 | 1028 | 31.92 | |||
8 | A' | 942 | 887 | 192.60 | |||
9 | A' | 930 | 875 | 19.89 | |||
10 | A' | 679 | 640 | 29.18 | |||
11 | A' | 640 | 603 | 185.16 | |||
12 | A' | 431 | 406 | 18.96 | |||
13 | A' | 371 | 350 | 72.06 | |||
14 | A' | 268 | 252 | 4.79 | |||
15 | A" | 3641 | 3427 | 43.13 | |||
16 | A" | 3295 | 3101 | 0.56 | |||
17 | A" | 1565 | 1473 | 12.83 | |||
18 | A" | 1227 | 1155 | 48.99 | |||
19 | A" | 1079 | 1015 | 10.93 | |||
20 | A" | 1025 | 965 | 1.26 | |||
21 | A" | 329 | 310 | 0.03 | |||
22 | A" | 261 | 246 | 11.57 | |||
23 | A" | 177 | 167 | 2.34 | |||
24 | A" | 154 | 145 | 48.83 |
A | B | C |
---|---|---|
0.13625 | 0.13277 | 0.13073 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.541 | 1.650 | 0.000 |
S2 | -0.108 | -0.134 | 0.000 |
N3 | 1.633 | -0.005 | 0.000 |
O4 | -0.541 | -0.800 | 1.367 |
O5 | -0.541 | -0.800 | -1.367 |
H6 | -1.623 | 1.733 | 0.000 |
H7 | -0.109 | 2.082 | 0.896 |
H8 | -0.109 | 2.082 | -0.896 |
H9 | 2.017 | -0.409 | 0.852 |
H10 | 2.017 | -0.409 | -0.852 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8359 | 2.7324 | 2.8056 | 2.8056 | 1.0853 | 1.0847 | 1.0847 | 3.3926 | 3.3926 | S2 | 1.8359 | 1.7454 | 1.5811 | 1.5811 | 2.4047 | 2.3900 | 2.3900 | 2.3054 | 2.3054 | N3 | 2.7324 | 1.7454 | 2.6883 | 2.6883 | 3.6910 | 2.8622 | 2.8622 | 1.0182 | 1.0182 | O4 | 2.8056 | 1.5811 | 2.6883 | 2.7338 | 3.0750 | 2.9516 | 3.6896 | 2.6382 | 3.4086 | O5 | 2.8056 | 1.5811 | 2.6883 | 2.7338 | 3.0750 | 3.6896 | 2.9516 | 3.4086 | 2.6382 | H6 | 1.0853 | 2.4047 | 3.6910 | 3.0750 | 3.0750 | 1.7939 | 1.7939 | 4.3087 | 4.3087 | H7 | 1.0847 | 2.3900 | 2.8622 | 2.9516 | 3.6896 | 1.7939 | 1.7929 | 3.2750 | 3.7122 | H8 | 1.0847 | 2.3900 | 2.8622 | 3.6896 | 2.9516 | 1.7939 | 1.7929 | 3.7122 | 3.2750 | H9 | 3.3926 | 2.3054 | 1.0182 | 2.6382 | 3.4086 | 4.3087 | 3.2750 | 3.7122 | 1.7041 | H10 | 3.3926 | 2.3054 | 1.0182 | 3.4086 | 2.6382 | 4.3087 | 3.7122 | 3.2750 | 1.7041 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 99.423 | C1 | S2 | O4 | 110.160 | |
C1 | S2 | O5 | 110.160 | S2 | C1 | H6 | 108.041 | |
S2 | C1 | H7 | 107.011 | S2 | C1 | H8 | 107.011 | |
S2 | N3 | H9 | 110.273 | S2 | N3 | H10 | 110.273 | |
N3 | S2 | O4 | 107.727 | N3 | S2 | O5 | 107.727 | |
O4 | S2 | O5 | 119.653 | H6 | C1 | H7 | 111.518 | |
H6 | C1 | H8 | 111.518 | H7 | C1 | H8 | 111.469 | |
H9 | N3 | H10 | 113.620 |