Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -556.640458 |
Energy at 298.15K | |
HF Energy | -556.640458 |
Nuclear repulsion energy | 222.007003 |
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' | 3116 | 2992 | 39.70 | |||
2 | A' | 3068 | 2946 | 39.03 | |||
3 | A' | 3046 | 2925 | 39.32 | |||
4 | A' | 3039 | 2918 | 16.60 | |||
5 | A' | 3027 | 2907 | 13.12 | |||
6 | A' | 2682 | 2576 | 29.65 | |||
7 | A' | 1542 | 1481 | 3.22 | |||
8 | A' | 1529 | 1469 | 1.11 | |||
9 | A' | 1519 | 1459 | 1.89 | |||
10 | A' | 1516 | 1456 | 1.43 | |||
11 | A' | 1443 | 1385 | 1.40 | |||
12 | A' | 1420 | 1364 | 5.73 | |||
13 | A' | 1361 | 1307 | 9.68 | |||
14 | A' | 1276 | 1225 | 32.39 | |||
15 | A' | 1144 | 1099 | 1.79 | |||
16 | A' | 1073 | 1030 | 0.68 | |||
17 | A' | 1039 | 998 | 0.64 | |||
18 | A' | 935 | 898 | 2.57 | |||
19 | A' | 855 | 821 | 1.07 | |||
20 | A' | 739 | 709 | 4.78 | |||
21 | A' | 391 | 376 | 0.96 | |||
22 | A' | 319 | 307 | 1.09 | |||
23 | A' | 155 | 148 | 1.53 | |||
24 | A" | 3121 | 2997 | 46.52 | |||
25 | A" | 3111 | 2987 | 37.90 | |||
26 | A" | 3078 | 2956 | 17.36 | |||
27 | A" | 3053 | 2932 | 4.29 | |||
28 | A" | 1531 | 1470 | 6.23 | |||
29 | A" | 1351 | 1297 | 0.17 | |||
30 | A" | 1325 | 1272 | 0.77 | |||
31 | A" | 1247 | 1197 | 0.51 | |||
32 | A" | 1092 | 1049 | 1.02 | |||
33 | A" | 940 | 902 | 1.90 | |||
34 | A" | 803 | 771 | 0.02 | |||
35 | A" | 749 | 720 | 3.98 | |||
36 | A" | 252 | 242 | 0.04 | |||
37 | A" | 196 | 188 | 18.69 | |||
38 | A" | 114 | 109 | 1.24 | |||
39 | A" | 98 | 94 | 3.55 |
A | B | C |
---|---|---|
0.53109 | 0.04387 | 0.04179 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.388 | -1.868 | 0.000 |
C2 | -0.236 | -0.987 | 0.000 |
C3 | 0.000 | 0.526 | 0.000 |
C4 | -1.312 | 1.323 | 0.000 |
C5 | -1.085 | 2.839 | 0.000 |
H6 | 0.894 | -3.125 | 0.000 |
H7 | -0.804 | -1.283 | 0.888 |
H8 | -0.804 | -1.283 | -0.888 |
H9 | 0.596 | 0.801 | -0.880 |
H10 | 0.596 | 0.801 | 0.880 |
H11 | -1.909 | 1.042 | 0.879 |
H12 | -1.909 | 1.042 | -0.879 |
H13 | -2.037 | 3.382 | 0.000 |
H14 | -0.520 | 3.155 | 0.885 |
H15 | -0.520 | 3.155 | -0.885 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8477 | 2.7671 | 4.1803 | 5.3171 | 1.3509 | 2.4361 | 2.4361 | 2.9197 | 2.9197 | 4.4846 | 4.4846 | 6.2687 | 5.4458 | 5.4458 | C2 | 1.8477 | 1.5306 | 2.5484 | 3.9186 | 2.4180 | 1.0948 | 1.0948 | 2.1594 | 2.1594 | 2.7727 | 2.7727 | 4.7257 | 4.2449 | 4.2449 | C3 | 2.7671 | 1.5306 | 1.5353 | 2.5551 | 3.7583 | 2.1692 | 2.1692 | 1.0984 | 1.0984 | 2.1640 | 2.1640 | 3.5084 | 2.8227 | 2.8227 | C4 | 4.1803 | 2.5484 | 1.5353 | 1.5322 | 4.9649 | 2.8000 | 2.8000 | 2.1656 | 2.1656 | 1.0991 | 1.0991 | 2.1828 | 2.1829 | 2.1829 | C5 | 5.3171 | 3.9186 | 2.5551 | 1.5322 | 6.2834 | 4.2257 | 4.2257 | 2.7851 | 2.7851 | 2.1629 | 2.1629 | 1.0958 | 1.0967 | 1.0967 | H6 | 1.3509 | 2.4180 | 3.7583 | 4.9649 | 6.2834 | 2.6572 | 2.6572 | 4.0342 | 4.0342 | 5.0979 | 5.0979 | 7.1365 | 6.4977 | 6.4977 | H7 | 2.4361 | 1.0948 | 2.1692 | 2.8000 | 4.2257 | 2.6572 | 1.7754 | 3.0707 | 2.5107 | 2.5745 | 3.1223 | 4.9066 | 4.4473 | 4.7875 | H8 | 2.4361 | 1.0948 | 2.1692 | 2.8000 | 4.2257 | 2.6572 | 1.7754 | 2.5107 | 3.0707 | 3.1223 | 2.5745 | 4.9066 | 4.7875 | 4.4473 | H9 | 2.9197 | 2.1594 | 1.0984 | 2.1656 | 2.7851 | 4.0342 | 3.0707 | 2.5107 | 1.7606 | 3.0708 | 2.5169 | 3.7912 | 3.1473 | 2.6057 | H10 | 2.9197 | 2.1594 | 1.0984 | 2.1656 | 2.7851 | 4.0342 | 2.5107 | 3.0707 | 1.7606 | 2.5169 | 3.0708 | 3.7912 | 2.6057 | 3.1473 | H11 | 4.4846 | 2.7727 | 2.1640 | 1.0991 | 2.1629 | 5.0979 | 2.5745 | 3.1223 | 3.0708 | 2.5169 | 1.7578 | 2.5031 | 2.5285 | 3.0829 | H12 | 4.4846 | 2.7727 | 2.1640 | 1.0991 | 2.1629 | 5.0979 | 3.1223 | 2.5745 | 2.5169 | 3.0708 | 1.7578 | 2.5031 | 3.0829 | 2.5285 | H13 | 6.2687 | 4.7257 | 3.5084 | 2.1828 | 1.0958 | 7.1365 | 4.9066 | 4.9066 | 3.7912 | 3.7912 | 2.5031 | 2.5031 | 1.7706 | 1.7706 | H14 | 5.4458 | 4.2449 | 2.8227 | 2.1829 | 1.0967 | 6.4977 | 4.4473 | 4.7875 | 3.1473 | 2.6057 | 2.5285 | 3.0829 | 1.7706 | 1.7699 | H15 | 5.4458 | 4.2449 | 2.8227 | 2.1829 | 1.0967 | 6.4977 | 4.7875 | 4.4473 | 2.6057 | 3.1473 | 3.0829 | 2.5285 | 1.7706 | 1.7699 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.629 | S1 | C2 | H7 | 109.079 | |
S1 | C2 | H8 | 109.079 | C2 | S1 | H6 | 96.997 | |
C2 | C3 | C4 | 112.445 | C2 | C3 | H9 | 109.340 | |
C2 | C3 | H10 | 109.340 | C3 | C2 | H7 | 110.329 | |
C3 | C2 | H8 | 110.329 | C3 | C4 | C5 | 112.805 | |
C3 | C4 | H11 | 109.337 | C3 | C4 | H12 | 109.337 | |
C4 | C3 | H9 | 109.501 | C4 | C3 | H10 | 109.501 | |
C4 | C5 | H13 | 111.243 | C4 | C5 | H14 | 111.193 | |
C4 | C5 | H15 | 111.193 | C5 | C4 | H11 | 109.474 | |
C5 | C4 | H12 | 109.474 | H7 | C2 | H8 | 108.364 | |
H9 | C3 | H10 | 106.537 | H11 | C4 | H12 | 106.199 | |
H13 | C5 | H14 | 107.722 | H13 | C5 | H15 | 107.722 | |
H14 | C5 | H15 | 107.591 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.089 | |||
2 | C | -0.399 | |||
3 | C | -0.259 | |||
4 | C | -0.250 | |||
5 | C | -0.442 | |||
6 | H | 0.088 | |||
7 | H | 0.171 | |||
8 | H | 0.171 | |||
9 | H | 0.151 | |||
10 | H | 0.151 | |||
11 | H | 0.135 | |||
12 | H | 0.135 | |||
13 | H | 0.146 | |||
14 | H | 0.146 | |||
15 | H | 0.146 |
x | y | z | Total | |
---|---|---|---|---|
-1.842 | 0.237 | 0.000 | 1.857 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.853 | -1.467 | 0.000 |
y | -1.467 | 10.457 | 0.000 |
z | 0.000 | 0.000 | 7.143 |
<r2> | 265.316 |
---|---|
(<r2>)1/2 | 16.289 |