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 | -556.661589 |
Energy at 298.15K | |
HF Energy | -556.661589 |
Nuclear repulsion energy | 221.910072 |
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' | 3105 | 2989 | 40.70 | |||
2 | A' | 3059 | 2945 | 37.66 | |||
3 | A' | 3033 | 2920 | 48.84 | |||
4 | A' | 3029 | 2916 | 16.72 | |||
5 | A' | 3018 | 2906 | 14.96 | |||
6 | A' | 2679 | 2579 | 16.87 | |||
7 | A' | 1516 | 1459 | 6.58 | |||
8 | A' | 1504 | 1448 | 1.80 | |||
9 | A' | 1496 | 1440 | 2.20 | |||
10 | A' | 1492 | 1437 | 0.72 | |||
11 | A' | 1419 | 1366 | 2.43 | |||
12 | A' | 1398 | 1346 | 5.98 | |||
13 | A' | 1343 | 1293 | 11.55 | |||
14 | A' | 1263 | 1216 | 27.86 | |||
15 | A' | 1133 | 1091 | 1.87 | |||
16 | A' | 1066 | 1026 | 0.71 | |||
17 | A' | 1031 | 993 | 0.26 | |||
18 | A' | 926 | 892 | 2.39 | |||
19 | A' | 848 | 817 | 1.41 | |||
20 | A' | 732 | 705 | 4.40 | |||
21 | A' | 390 | 375 | 0.96 | |||
22 | A' | 318 | 306 | 1.14 | |||
23 | A' | 152 | 147 | 1.54 | |||
24 | A" | 3114 | 2998 | 31.32 | |||
25 | A" | 3100 | 2985 | 46.47 | |||
26 | A" | 3070 | 2955 | 17.47 | |||
27 | A" | 3046 | 2932 | 3.96 | |||
28 | A" | 1505 | 1449 | 8.81 | |||
29 | A" | 1333 | 1284 | 0.27 | |||
30 | A" | 1309 | 1260 | 1.13 | |||
31 | A" | 1232 | 1186 | 0.60 | |||
32 | A" | 1081 | 1041 | 1.32 | |||
33 | A" | 930 | 895 | 1.71 | |||
34 | A" | 797 | 767 | 0.05 | |||
35 | A" | 743 | 715 | 3.35 | |||
36 | A" | 247 | 238 | 0.01 | |||
37 | A" | 177 | 171 | 16.27 | |||
38 | A" | 111 | 107 | 1.90 | |||
39 | A" | 95 | 92 | 3.17 |
A | B | C |
---|---|---|
0.53230 | 0.04378 | 0.04171 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.391 | -1.870 | 0.000 |
C2 | -0.234 | -0.986 | 0.000 |
C3 | 0.000 | 0.527 | 0.000 |
C4 | -1.313 | 1.323 | 0.000 |
C5 | -1.090 | 2.840 | 0.000 |
H6 | 0.895 | -3.124 | 0.000 |
H7 | -0.800 | -1.283 | 0.888 |
H8 | -0.800 | -1.283 | -0.888 |
H9 | 0.595 | 0.803 | -0.880 |
H10 | 0.595 | 0.803 | 0.880 |
H11 | -1.909 | 1.041 | 0.879 |
H12 | -1.909 | 1.041 | -0.879 |
H13 | -2.042 | 3.382 | 0.000 |
H14 | -0.526 | 3.157 | 0.885 |
H15 | -0.526 | 3.157 | -0.885 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8498 | 2.7710 | 4.1844 | 5.3236 | 1.3484 | 2.4353 | 2.4353 | 2.9246 | 2.9246 | 4.4873 | 4.4873 | 6.2743 | 5.4528 | 5.4528 | C2 | 1.8498 | 1.5302 | 2.5487 | 3.9204 | 2.4181 | 1.0942 | 1.0942 | 2.1591 | 2.1591 | 2.7724 | 2.7724 | 4.7269 | 4.2465 | 4.2465 | C3 | 2.7710 | 1.5302 | 1.5360 | 2.5575 | 3.7588 | 2.1684 | 2.1684 | 1.0980 | 1.0980 | 2.1637 | 2.1637 | 3.5103 | 2.8250 | 2.8250 | C4 | 4.1844 | 2.5487 | 1.5360 | 1.5332 | 4.9654 | 2.8008 | 2.8008 | 2.1652 | 2.1652 | 1.0986 | 1.0986 | 2.1837 | 2.1833 | 2.1833 | C5 | 5.3236 | 3.9204 | 2.5575 | 1.5332 | 6.2859 | 4.2275 | 4.2275 | 2.7867 | 2.7867 | 2.1631 | 2.1631 | 1.0952 | 1.0962 | 1.0962 | H6 | 1.3484 | 2.4181 | 3.7588 | 4.9654 | 6.2859 | 2.6553 | 2.6553 | 4.0357 | 4.0357 | 5.0975 | 5.0975 | 7.1381 | 6.5008 | 6.5008 | H7 | 2.4353 | 1.0942 | 2.1684 | 2.8008 | 4.2275 | 2.6553 | 1.7767 | 3.0698 | 2.5090 | 2.5752 | 3.1233 | 4.9083 | 4.4486 | 4.7889 | H8 | 2.4353 | 1.0942 | 2.1684 | 2.8008 | 4.2275 | 2.6553 | 1.7767 | 2.5090 | 3.0698 | 3.1233 | 2.5752 | 4.9083 | 4.7889 | 4.4486 | H9 | 2.9246 | 2.1591 | 1.0980 | 2.1652 | 2.7867 | 4.0357 | 3.0698 | 2.5090 | 1.7607 | 3.0696 | 2.5155 | 3.7922 | 3.1490 | 2.6078 | H10 | 2.9246 | 2.1591 | 1.0980 | 2.1652 | 2.7867 | 4.0357 | 2.5090 | 3.0698 | 1.7607 | 2.5155 | 3.0696 | 3.7922 | 2.6078 | 3.1490 | H11 | 4.4873 | 2.7724 | 2.1637 | 1.0986 | 2.1631 | 5.0975 | 2.5752 | 3.1233 | 3.0696 | 2.5155 | 1.7578 | 2.5037 | 2.5281 | 3.0824 | H12 | 4.4873 | 2.7724 | 2.1637 | 1.0986 | 2.1631 | 5.0975 | 3.1233 | 2.5752 | 2.5155 | 3.0696 | 1.7578 | 2.5037 | 3.0824 | 2.5281 | H13 | 6.2743 | 4.7269 | 3.5103 | 2.1837 | 1.0952 | 7.1381 | 4.9083 | 4.9083 | 3.7922 | 3.7922 | 2.5037 | 2.5037 | 1.7696 | 1.7696 | H14 | 5.4528 | 4.2465 | 2.8250 | 2.1833 | 1.0962 | 6.5008 | 4.4486 | 4.7889 | 3.1490 | 2.6078 | 2.5281 | 3.0824 | 1.7696 | 1.7694 | H15 | 5.4528 | 4.2465 | 2.8250 | 2.1833 | 1.0962 | 6.5008 | 4.7889 | 4.4486 | 2.6078 | 3.1490 | 3.0824 | 2.5281 | 1.7696 | 1.7694 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.771 | S1 | C2 | H7 | 108.910 | |
S1 | C2 | H8 | 108.910 | C2 | S1 | H6 | 96.993 | |
C2 | C3 | C4 | 112.449 | C2 | C3 | H9 | 109.366 | |
C2 | C3 | H10 | 109.366 | C3 | C2 | H7 | 110.326 | |
C3 | C2 | H8 | 110.326 | C3 | C4 | C5 | 112.877 | |
C3 | C4 | H11 | 109.297 | C3 | C4 | H12 | 109.297 | |
C4 | C3 | H9 | 109.446 | C4 | C3 | H10 | 109.446 | |
C4 | C5 | H13 | 111.277 | C4 | C5 | H14 | 111.180 | |
C4 | C5 | H15 | 111.180 | C5 | C4 | H11 | 109.446 | |
C5 | C4 | H12 | 109.446 | H7 | C2 | H8 | 108.560 | |
H9 | C3 | H10 | 106.595 | H11 | C4 | H12 | 106.262 | |
H13 | C5 | H14 | 107.707 | H13 | C5 | H15 | 107.707 | |
H14 | C5 | H15 | 107.612 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.079 | |||
2 | C | -0.499 | |||
3 | C | -0.123 | |||
4 | C | -0.145 | |||
5 | C | -0.587 | |||
6 | H | 0.058 | |||
7 | H | 0.175 | |||
8 | H | 0.175 | |||
9 | H | 0.152 | |||
10 | H | 0.152 | |||
11 | H | 0.139 | |||
12 | H | 0.139 | |||
13 | H | 0.147 | |||
14 | H | 0.147 | |||
15 | H | 0.147 |
x | y | z | Total | |
---|---|---|---|---|
-1.863 | 0.247 | 0.000 | 1.880 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.166 | -1.567 | 0.000 |
y | -1.567 | 11.620 | 0.000 |
z | 0.000 | 0.000 | 8.703 |
<r2> | 266.316 |
---|---|
(<r2>)1/2 | 16.319 |