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 | -568.729425 |
Energy at 298.15K | |
HF Energy | -568.488726 |
Nuclear repulsion energy | 204.540398 |
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' | 3315 | 3315 | 1.63 | 113.35 | 0.22 | 0.35 |
2 | A' | 3281 | 3281 | 0.58 | 102.58 | 0.29 | 0.44 |
3 | A' | 3272 | 3272 | 4.65 | 102.38 | 0.46 | 0.63 |
4 | A' | 1540 | 1540 | 21.13 | 2.36 | 0.17 | 0.29 |
5 | A' | 1456 | 1456 | 29.83 | 25.18 | 0.26 | 0.41 |
6 | A' | 1379 | 1379 | 4.60 | 3.46 | 0.59 | 0.74 |
7 | A' | 1286 | 1286 | 11.20 | 3.37 | 0.51 | 0.68 |
8 | A' | 1171 | 1171 | 5.07 | 7.15 | 0.73 | 0.84 |
9 | A' | 1083 | 1083 | 7.69 | 9.89 | 0.27 | 0.42 |
10 | A' | 897 | 897 | 1.32 | 2.02 | 0.22 | 0.36 |
11 | A' | 880 | 880 | 55.67 | 12.21 | 0.17 | 0.29 |
12 | A' | 761 | 761 | 0.42 | 5.98 | 0.74 | 0.85 |
13 | A' | 622 | 622 | 1.51 | 10.52 | 0.37 | 0.54 |
14 | A" | 899 | 899 | 0.10 | 1.64 | 0.75 | 0.86 |
15 | A" | 808 | 808 | 48.06 | 0.33 | 0.75 | 0.86 |
16 | A" | 732 | 732 | 13.91 | 3.24 | 0.75 | 0.86 |
17 | A" | 615 | 615 | 14.65 | 0.52 | 0.75 | 0.86 |
18 | A" | 473 | 473 | 0.02 | 0.70 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.28394 | 0.18162 | 0.11077 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 1.189 | 0.000 |
C2 | -1.202 | -0.070 | 0.000 |
C3 | 1.221 | -0.030 | 0.000 |
N4 | -0.736 | -1.288 | 0.000 |
C5 | 0.640 | -1.268 | 0.000 |
H6 | -2.254 | 0.176 | 0.000 |
H7 | 2.269 | 0.221 | 0.000 |
H8 | 1.182 | -2.203 | 0.000 |
S1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
S1 | 1.7410 | 1.7259 | 2.5843 | 2.5390 | 2.4718 | 2.4671 | 3.5919 | C2 | 1.7410 | 2.4240 | 1.3046 | 2.1978 | 1.0802 | 3.4837 | 3.1990 | C3 | 1.7259 | 2.4240 | 2.3263 | 1.3670 | 3.4817 | 1.0776 | 2.1726 | N4 | 2.5843 | 1.3046 | 2.3263 | 1.3762 | 2.1091 | 3.3625 | 2.1245 | C5 | 2.5390 | 2.1978 | 1.3670 | 1.3762 | 3.2345 | 2.2066 | 1.0805 | H6 | 2.4718 | 1.0802 | 3.4817 | 2.1091 | 3.2345 | 4.5238 | 4.1789 | H7 | 2.4671 | 3.4837 | 1.0776 | 3.3625 | 2.2066 | 4.5238 | 2.6562 | H8 | 3.5919 | 3.1990 | 2.1726 | 2.1245 | 1.0805 | 4.1789 | 2.6562 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | N4 | 115.361 | S1 | C2 | H6 | 120.551 | |
S1 | C3 | C5 | 109.808 | S1 | C3 | H7 | 121.556 | |
C2 | S1 | C3 | 88.719 | C2 | N4 | C5 | 110.109 | |
C3 | C5 | N4 | 116.003 | C3 | C5 | H8 | 124.764 | |
N4 | C2 | H6 | 124.088 | N4 | C5 | H8 | 119.233 | |
C5 | C3 | H7 | 128.635 |