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 | -556.233031 |
Energy at 298.15K | |
HF Energy | -556.233031 |
Nuclear repulsion energy | 222.062079 |
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' | 3056 | 3024 | 28.34 | |||
2 | A' | 2987 | 2957 | 34.31 | |||
3 | A' | 2973 | 2943 | 32.88 | |||
4 | A' | 2964 | 2934 | 19.25 | |||
5 | A' | 2955 | 2924 | 5.50 | |||
6 | A' | 2625 | 2598 | 6.76 | |||
7 | A' | 1461 | 1446 | 3.51 | |||
8 | A' | 1447 | 1432 | 1.02 | |||
9 | A' | 1434 | 1420 | 0.95 | |||
10 | A' | 1431 | 1416 | 1.38 | |||
11 | A' | 1360 | 1346 | 1.32 | |||
12 | A' | 1340 | 1326 | 4.49 | |||
13 | A' | 1284 | 1271 | 5.80 | |||
14 | A' | 1202 | 1189 | 27.67 | |||
15 | A' | 1103 | 1091 | 1.29 | |||
16 | A' | 1054 | 1043 | 0.38 | |||
17 | A' | 1018 | 1007 | 0.34 | |||
18 | A' | 902 | 892 | 2.37 | |||
19 | A' | 823 | 815 | 0.72 | |||
20 | A' | 732 | 725 | 3.82 | |||
21 | A' | 377 | 373 | 0.71 | |||
22 | A' | 309 | 305 | 0.86 | |||
23 | A' | 145 | 144 | 1.27 | |||
24 | A" | 3049 | 3018 | 54.97 | |||
25 | A" | 3045 | 3013 | 3.81 | |||
26 | A" | 3009 | 2978 | 14.55 | |||
27 | A" | 2986 | 2955 | 1.83 | |||
28 | A" | 1450 | 1435 | 6.11 | |||
29 | A" | 1287 | 1274 | 0.21 | |||
30 | A" | 1262 | 1249 | 0.62 | |||
31 | A" | 1188 | 1176 | 0.57 | |||
32 | A" | 1034 | 1023 | 0.81 | |||
33 | A" | 893 | 884 | 1.80 | |||
34 | A" | 767 | 759 | 0.00 | |||
35 | A" | 719 | 712 | 4.49 | |||
36 | A" | 243 | 241 | 0.04 | |||
37 | A" | 194 | 192 | 15.70 | |||
38 | A" | 111 | 110 | 1.80 | |||
39 | A" | 93 | 92 | 2.14 |
A | B | C |
---|---|---|
0.52720 | 0.04408 | 0.04197 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.391 | -1.855 | 0.000 |
C2 | -0.232 | -0.991 | 0.000 |
C3 | 0.000 | 0.522 | 0.000 |
C4 | -1.315 | 1.315 | 0.000 |
C5 | -1.092 | 2.831 | 0.000 |
H6 | 0.902 | -3.119 | 0.000 |
H7 | -0.801 | -1.293 | 0.894 |
H8 | -0.801 | -1.293 | -0.894 |
H9 | 0.601 | 0.801 | -0.885 |
H10 | 0.601 | 0.801 | 0.885 |
H11 | -1.915 | 1.026 | 0.883 |
H12 | -1.915 | 1.026 | -0.883 |
H13 | -2.049 | 3.378 | 0.000 |
H14 | -0.523 | 3.150 | 0.889 |
H15 | -0.523 | 3.150 | -0.889 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8397 | 2.7547 | 4.1683 | 5.3037 | 1.3555 | 2.4339 | 2.4339 | 2.9092 | 2.9092 | 4.4740 | 4.4740 | 6.2627 | 5.4321 | 5.4321 | C2 | 1.8397 | 1.5307 | 2.5471 | 3.9172 | 2.4120 | 1.1019 | 1.1019 | 2.1653 | 2.1653 | 2.7713 | 2.7713 | 4.7313 | 4.2450 | 4.2450 | C3 | 2.7547 | 1.5307 | 1.5355 | 2.5541 | 3.7516 | 2.1759 | 2.1759 | 1.1055 | 1.1055 | 2.1682 | 2.1682 | 3.5147 | 2.8229 | 2.8229 | C4 | 4.1683 | 2.5471 | 1.5355 | 1.5324 | 4.9575 | 2.8038 | 2.8038 | 2.1724 | 2.1724 | 1.1058 | 1.1058 | 2.1899 | 2.1876 | 2.1876 | C5 | 5.3037 | 3.9172 | 2.5541 | 1.5324 | 6.2756 | 4.2292 | 4.2292 | 2.7878 | 2.7878 | 2.1707 | 2.1707 | 1.1016 | 1.1030 | 1.1030 | H6 | 1.3555 | 2.4120 | 3.7516 | 4.9575 | 6.2756 | 2.6530 | 2.6530 | 4.0302 | 4.0302 | 5.0896 | 5.0896 | 7.1360 | 6.4903 | 6.4903 | H7 | 2.4339 | 1.1019 | 2.1759 | 2.8038 | 4.2292 | 2.6530 | 1.7886 | 3.0846 | 2.5199 | 2.5726 | 3.1270 | 4.9163 | 4.4509 | 4.7950 | H8 | 2.4339 | 1.1019 | 2.1759 | 2.8038 | 4.2292 | 2.6530 | 1.7886 | 2.5199 | 3.0846 | 3.1270 | 2.5726 | 4.9163 | 4.7950 | 4.4509 | H9 | 2.9092 | 2.1653 | 1.1055 | 2.1724 | 2.7878 | 4.0302 | 3.0846 | 2.5199 | 1.7696 | 3.0835 | 2.5262 | 3.8008 | 3.1509 | 2.6040 | H10 | 2.9092 | 2.1653 | 1.1055 | 2.1724 | 2.7878 | 4.0302 | 2.5199 | 3.0846 | 1.7696 | 2.5262 | 3.0835 | 3.8008 | 2.6040 | 3.1509 | H11 | 4.4740 | 2.7713 | 2.1682 | 1.1058 | 2.1707 | 5.0896 | 2.5726 | 3.1270 | 3.0835 | 2.5262 | 1.7666 | 2.5155 | 2.5386 | 3.0962 | H12 | 4.4740 | 2.7713 | 2.1682 | 1.1058 | 2.1707 | 5.0896 | 3.1270 | 2.5726 | 2.5262 | 3.0835 | 1.7666 | 2.5155 | 3.0962 | 2.5386 | H13 | 6.2627 | 4.7313 | 3.5147 | 2.1899 | 1.1016 | 7.1360 | 4.9163 | 4.9163 | 3.8008 | 3.8008 | 2.5155 | 2.5155 | 1.7803 | 1.7803 | H14 | 5.4321 | 4.2450 | 2.8229 | 2.1876 | 1.1030 | 6.4903 | 4.4509 | 4.7950 | 3.1509 | 2.6040 | 2.5386 | 3.0962 | 1.7803 | 1.7786 | H15 | 5.4321 | 4.2450 | 2.8229 | 2.1876 | 1.1030 | 6.4903 | 4.7950 | 4.4509 | 2.6040 | 3.1509 | 3.0962 | 2.5386 | 1.7803 | 1.7786 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.294 | S1 | C2 | H7 | 109.081 | |
S1 | C2 | H8 | 109.081 | C2 | S1 | H6 | 96.866 | |
C2 | C3 | C4 | 112.338 | C2 | C3 | H9 | 109.384 | |
C2 | C3 | H10 | 109.384 | C3 | C2 | H7 | 110.425 | |
C3 | C2 | H8 | 110.425 | C3 | C4 | C5 | 112.716 | |
C3 | C4 | H11 | 109.268 | C3 | C4 | H12 | 109.268 | |
C4 | C3 | H9 | 109.612 | C4 | C3 | H10 | 109.612 | |
C4 | C5 | H13 | 111.430 | C4 | C5 | H14 | 111.167 | |
C4 | C5 | H15 | 111.167 | C5 | C4 | H11 | 109.670 | |
C5 | C4 | H12 | 109.670 | H7 | C2 | H8 | 108.504 | |
H9 | C3 | H10 | 106.329 | H11 | C4 | H12 | 106.027 | |
H13 | C5 | H14 | 107.714 | H13 | C5 | H15 | 107.714 | |
H14 | C5 | H15 | 107.464 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.282 | |||
2 | C | -0.225 | |||
3 | C | -0.180 | |||
4 | C | -0.198 | |||
5 | C | -0.412 | |||
6 | H | 0.164 | |||
7 | H | 0.139 | |||
8 | H | 0.139 | |||
9 | H | 0.125 | |||
10 | H | 0.125 | |||
11 | H | 0.111 | |||
12 | H | 0.111 | |||
13 | H | 0.126 | |||
14 | H | 0.129 | |||
15 | H | 0.129 |
x | y | z | Total | |
---|---|---|---|---|
-1.781 | 0.329 | 0.000 | 1.811 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.549 | -1.639 | 0.000 |
y | -1.639 | 11.357 | 0.000 |
z | 0.000 | 0.000 | 7.853 |
<r2> | 264.353 |
---|---|
(<r2>)1/2 | 16.259 |