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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -553.685903 |
Energy at 298.15K | -553.696564 |
Nuclear repulsion energy | 231.871161 |
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 | 3060 | 3043 | 18.54 | |||
2 | A | 3055 | 3038 | 18.76 | |||
3 | A | 3035 | 3018 | 49.28 | |||
4 | A | 3028 | 3011 | 15.93 | |||
5 | A | 3010 | 2993 | 2.24 | |||
6 | A | 2983 | 2966 | 14.72 | |||
7 | A | 2975 | 2959 | 16.40 | |||
8 | A | 2965 | 2949 | 32.92 | |||
9 | A | 2947 | 2931 | 16.90 | |||
10 | A | 2366 | 2353 | 38.08 | |||
11 | A | 1541 | 1533 | 5.60 | |||
12 | A | 1527 | 1519 | 8.57 | |||
13 | A | 1526 | 1518 | 2.37 | |||
14 | A | 1522 | 1514 | 9.92 | |||
15 | A | 1504 | 1496 | 2.14 | |||
16 | A | 1425 | 1417 | 4.73 | |||
17 | A | 1420 | 1413 | 10.67 | |||
18 | A | 1358 | 1351 | 1.72 | |||
19 | A | 1325 | 1318 | 9.14 | |||
20 | A | 1310 | 1302 | 3.61 | |||
21 | A | 1253 | 1246 | 8.56 | |||
22 | A | 1167 | 1161 | 2.51 | |||
23 | A | 1109 | 1103 | 8.28 | |||
24 | A | 1088 | 1082 | 6.18 | |||
25 | A | 1009 | 1003 | 8.97 | |||
26 | A | 996 | 990 | 2.50 | |||
27 | A | 954 | 949 | 5.47 | |||
28 | A | 851 | 847 | 3.80 | |||
29 | A | 811 | 806 | 8.51 | |||
30 | A | 789 | 785 | 12.09 | |||
31 | A | 540 | 537 | 11.46 | |||
32 | A | 444 | 442 | 0.34 | |||
33 | A | 361 | 359 | 0.53 | |||
34 | A | 315 | 313 | 1.44 | |||
35 | A | 255 | 254 | 0.28 | |||
36 | A | 239 | 237 | 8.90 | |||
37 | A | 220 | 219 | 10.91 | |||
38 | A | 214 | 213 | 5.74 | |||
39 | A | 119 | 118 | 0.05 |
A | B | C |
---|---|---|
0.14060 | 0.09837 | 0.06333 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.016 | -1.239 | -0.008 |
H2 | 1.158 | -1.015 | 1.356 |
C3 | 1.204 | 1.622 | -0.005 |
H4 | 1.389 | 1.634 | 1.083 |
H5 | 0.784 | 2.603 | -0.293 |
C6 | 0.208 | 0.499 | -0.371 |
H7 | 0.060 | 0.456 | -1.462 |
C8 | -1.157 | 0.646 | 0.346 |
H9 | -1.523 | 1.673 | 0.152 |
H10 | -0.999 | 0.559 | 1.437 |
C11 | -2.227 | -0.378 | -0.121 |
H12 | -2.436 | -0.253 | -1.197 |
H13 | -1.862 | -1.404 | 0.045 |
H14 | -3.168 | -0.236 | 0.434 |
H15 | 2.164 | 1.480 | -0.523 |
S1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.3898 | 2.8678 | 3.0959 | 3.8601 | 1.9513 | 2.4298 | 2.8989 | 3.8671 | 3.0631 | 3.3573 | 3.7823 | 2.8834 | 4.3259 | 2.9964 | H2 | 1.3898 | 2.9681 | 2.6728 | 3.9937 | 2.4860 | 3.3636 | 3.0232 | 3.9827 | 2.6715 | 3.7477 | 4.4744 | 3.3153 | 4.4918 | 3.2815 | C3 | 2.8678 | 2.9681 | 1.1035 | 1.1054 | 1.5451 | 2.1894 | 2.5794 | 2.7317 | 2.8392 | 3.9733 | 4.2649 | 4.3081 | 4.7714 | 1.1001 | H4 | 3.0959 | 2.6728 | 1.1035 | 1.7885 | 2.1903 | 3.1036 | 2.8292 | 3.0573 | 2.6425 | 4.3098 | 4.8366 | 4.5688 | 4.9690 | 1.7896 | H5 | 3.8601 | 3.9937 | 1.1054 | 1.7885 | 2.1826 | 2.5498 | 2.8296 | 2.5261 | 3.2163 | 4.2403 | 4.3979 | 4.8132 | 4.9203 | 1.7945 | C6 | 1.9513 | 2.4860 | 1.5451 | 2.1903 | 2.1826 | 1.1016 | 1.5497 | 2.1561 | 2.1750 | 2.6004 | 2.8706 | 2.8426 | 3.5486 | 2.1933 | H7 | 2.4298 | 3.3636 | 2.1894 | 3.1036 | 2.5498 | 1.1016 | 2.1883 | 2.5677 | 3.0881 | 2.7793 | 2.6083 | 3.0700 | 3.8079 | 2.5216 | C8 | 2.8989 | 3.0232 | 2.5794 | 2.8292 | 2.8296 | 1.5497 | 2.1883 | 1.1075 | 1.1054 | 1.5526 | 2.1966 | 2.1879 | 2.1978 | 3.5332 | H9 | 3.8671 | 3.9827 | 2.7317 | 3.0573 | 2.5261 | 2.1561 | 2.5677 | 1.1075 | 1.7791 | 2.1862 | 2.5230 | 3.0973 | 2.5366 | 3.7530 | H10 | 3.0631 | 2.6715 | 2.8392 | 2.6425 | 3.2163 | 2.1750 | 3.0881 | 1.1054 | 1.7791 | 2.1941 | 3.1087 | 2.5563 | 2.5190 | 3.8331 | C11 | 3.3573 | 3.7477 | 3.9733 | 4.3098 | 4.2403 | 2.6004 | 2.7793 | 1.5526 | 2.1862 | 2.1941 | 1.1036 | 1.1008 | 1.1025 | 4.7849 | H12 | 3.7823 | 4.4744 | 4.2649 | 4.8366 | 4.3979 | 2.8706 | 2.6083 | 2.1966 | 2.5230 | 3.1087 | 1.1036 | 1.7882 | 1.7886 | 4.9618 | H13 | 2.8834 | 3.3153 | 4.3081 | 4.5688 | 4.8132 | 2.8426 | 3.0700 | 2.1879 | 3.0973 | 2.5563 | 1.1008 | 1.7882 | 1.7947 | 4.9848 | H14 | 4.3259 | 4.4918 | 4.7714 | 4.9690 | 4.9203 | 3.5486 | 3.8079 | 2.1978 | 2.5366 | 2.5190 | 1.1025 | 1.7886 | 1.7947 | 5.6832 | H15 | 2.9964 | 3.2815 | 1.1001 | 1.7896 | 1.7945 | 2.1933 | 2.5216 | 3.5332 | 3.7530 | 3.8331 | 4.7849 | 4.9618 | 4.9848 | 5.6832 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C6 | C3 | 109.666 | S1 | C6 | H7 | 101.846 | |
S1 | C6 | C8 | 111.275 | H2 | S1 | C6 | 94.662 | |
C3 | C6 | H7 | 110.498 | C3 | C6 | C8 | 112.912 | |
H4 | C3 | H5 | 108.135 | H4 | C3 | C6 | 110.467 | |
H4 | C3 | H15 | 108.612 | H5 | C3 | C6 | 109.752 | |
H5 | C3 | H15 | 108.911 | C6 | C3 | H15 | 110.899 | |
C6 | C8 | H9 | 107.293 | C6 | C8 | H10 | 108.850 | |
C6 | C8 | C11 | 113.906 | H7 | C6 | C8 | 110.102 | |
C8 | C11 | H12 | 110.434 | C8 | C11 | H13 | 109.914 | |
C8 | C11 | H14 | 110.592 | H9 | C8 | H10 | 107.012 | |
H9 | C8 | C11 | 109.393 | H10 | C8 | C11 | 110.127 | |
H12 | C11 | H13 | 108.419 | H12 | C11 | H14 | 108.342 | |
H13 | C11 | H14 | 109.086 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.010 | |||
2 | H | 0.064 | |||
3 | C | -0.499 | |||
4 | H | 0.180 | |||
5 | H | 0.183 | |||
6 | C | -0.399 | |||
7 | H | 0.218 | |||
8 | C | -0.328 | |||
9 | H | 0.184 | |||
10 | H | 0.176 | |||
11 | C | -0.523 | |||
12 | H | 0.173 | |||
13 | H | 0.208 | |||
14 | H | 0.174 | |||
15 | H | 0.199 |
x | y | z | Total | |
---|---|---|---|---|
-0.751 | 1.882 | 0.653 | 2.129 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 194.727 |
---|---|
(<r2>)1/2 | 13.954 |