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 | -594.280676 |
Energy at 298.15K | -594.292352 |
Nuclear repulsion energy | 310.964899 |
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 | 3065 | 3015 | 13.19 | |||
2 | A | 3063 | 3012 | 27.32 | |||
3 | A | 3059 | 3009 | 29.70 | |||
4 | A | 3056 | 3005 | 9.37 | |||
5 | A | 3033 | 2983 | 25.18 | |||
6 | A | 3007 | 2957 | 6.55 | |||
7 | A | 3004 | 2955 | 54.55 | |||
8 | A | 2988 | 2939 | 30.02 | |||
9 | A | 2984 | 2935 | 25.61 | |||
10 | A | 2972 | 2923 | 9.86 | |||
11 | A | 1492 | 1467 | 5.63 | |||
12 | A | 1485 | 1461 | 1.48 | |||
13 | A | 1473 | 1449 | 6.12 | |||
14 | A | 1465 | 1441 | 2.49 | |||
15 | A | 1456 | 1432 | 4.24 | |||
16 | A | 1388 | 1365 | 10.57 | |||
17 | A | 1342 | 1320 | 6.33 | |||
18 | A | 1312 | 1291 | 1.11 | |||
19 | A | 1285 | 1264 | 4.03 | |||
20 | A | 1268 | 1247 | 6.51 | |||
21 | A | 1227 | 1207 | 9.99 | |||
22 | A | 1207 | 1187 | 8.30 | |||
23 | A | 1155 | 1136 | 1.61 | |||
24 | A | 1111 | 1093 | 0.10 | |||
25 | A | 1058 | 1040 | 0.88 | |||
26 | A | 1046 | 1028 | 1.44 | |||
27 | A | 1023 | 1006 | 0.42 | |||
28 | A | 980 | 964 | 1.92 | |||
29 | A | 944 | 929 | 0.27 | |||
30 | A | 916 | 901 | 0.41 | |||
31 | A | 884 | 869 | 3.35 | |||
32 | A | 842 | 828 | 1.03 | |||
33 | A | 790 | 777 | 1.41 | |||
34 | A | 703 | 691 | 5.41 | |||
35 | A | 672 | 661 | 2.48 | |||
36 | A | 592 | 582 | 1.06 | |||
37 | A | 482 | 474 | 0.13 | |||
38 | A | 370 | 364 | 0.17 | |||
39 | A | 343 | 338 | 0.14 | |||
40 | A | 225 | 221 | 0.09 | |||
41 | A | 190 | 187 | 0.29 | |||
42 | A | 109 | 108 | 2.62 |
A | B | C |
---|---|---|
0.14039 | 0.08550 | 0.06997 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -1.476 | -0.450 | -0.264 |
C2 | 1.895 | -0.312 | -0.823 |
H3 | 1.215 | -0.249 | -1.690 |
H4 | 2.667 | 0.470 | -0.933 |
H5 | 2.399 | -1.293 | -0.867 |
C6 | -0.021 | -1.166 | 0.635 |
H7 | 0.228 | -2.144 | 0.191 |
H8 | -0.292 | -1.324 | 1.693 |
C9 | 1.130 | -0.150 | 0.499 |
H10 | 1.836 | -0.299 | 1.339 |
C11 | -0.751 | 1.254 | -0.316 |
H12 | -1.515 | 1.984 | -0.003 |
H13 | -0.451 | 1.491 | -1.351 |
C14 | 0.457 | 1.232 | 0.633 |
H15 | 0.109 | 1.370 | 1.673 |
H16 | 1.158 | 2.055 | 0.402 |
S1 | C2 | H3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | C11 | H12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 3.4200 | 3.0528 | 4.2964 | 4.0118 | 1.8549 | 2.4453 | 2.4490 | 2.7324 | 3.6832 | 1.8534 | 2.4482 | 2.4493 | 2.7151 | 3.0951 | 3.6958 | C2 | 3.4200 | 1.1038 | 1.1040 | 1.1037 | 2.5547 | 2.6768 | 3.4834 | 1.5358 | 2.1622 | 3.1159 | 4.1911 | 3.0054 | 2.5628 | 3.4990 | 2.7647 | H3 | 3.0528 | 1.1038 | 1.7881 | 1.7796 | 2.7889 | 2.8468 | 3.8565 | 2.1933 | 3.0924 | 2.8311 | 3.9097 | 2.4332 | 2.8575 | 3.8928 | 3.1129 | H4 | 4.2964 | 1.1040 | 1.7881 | 1.7838 | 3.5156 | 3.7478 | 4.3432 | 2.1900 | 2.5378 | 3.5601 | 4.5430 | 3.3073 | 2.8131 | 3.7600 | 2.5632 | H5 | 4.0118 | 1.1037 | 1.7796 | 1.7838 | 2.8516 | 2.5616 | 3.7147 | 2.1874 | 2.4842 | 4.0882 | 5.1768 | 4.0131 | 3.5206 | 4.3341 | 3.7890 | C6 | 1.8549 | 2.5547 | 2.7889 | 3.5156 | 2.8516 | 1.1026 | 1.1032 | 1.5415 | 2.1671 | 2.7014 | 3.5442 | 3.3452 | 2.4452 | 2.7434 | 3.4380 | H7 | 2.4453 | 2.6768 | 2.8468 | 3.7478 | 2.5616 | 1.1026 | 1.7892 | 2.2108 | 2.7041 | 3.5727 | 4.4846 | 4.0062 | 3.4125 | 3.8158 | 4.3061 | H8 | 2.4490 | 3.4834 | 3.8565 | 4.3432 | 3.7147 | 1.1032 | 1.7892 | 2.1964 | 2.3882 | 3.3003 | 3.9128 | 4.1487 | 2.8659 | 2.7232 | 3.8962 | C9 | 2.7324 | 1.5358 | 2.1933 | 2.1900 | 2.1874 | 1.5415 | 2.2108 | 2.1964 | 1.1073 | 2.4845 | 3.4348 | 2.9350 | 1.5424 | 2.1744 | 2.2068 | H10 | 3.6832 | 2.1622 | 3.0924 | 2.5378 | 2.4842 | 2.1671 | 2.7041 | 2.3882 | 1.1073 | 3.4413 | 4.2707 | 3.9585 | 2.1779 | 2.4246 | 2.6224 | C11 | 1.8534 | 3.1159 | 2.8311 | 3.5601 | 4.0882 | 2.7014 | 3.5727 | 3.3003 | 2.4845 | 3.4413 | 1.1015 | 1.1031 | 1.5360 | 2.1696 | 2.1907 | H12 | 2.4482 | 4.1911 | 3.9097 | 4.5430 | 5.1768 | 3.5442 | 4.4846 | 3.9128 | 3.4348 | 4.2707 | 1.1015 | 1.7862 | 2.2040 | 2.4129 | 2.7041 | H13 | 2.4493 | 3.0054 | 2.4332 | 3.3073 | 4.0131 | 3.3452 | 4.0062 | 4.1487 | 2.9350 | 3.9585 | 1.1031 | 1.7862 | 2.1971 | 3.0774 | 2.4456 | C14 | 2.7151 | 2.5628 | 2.8575 | 2.8131 | 3.5206 | 2.4452 | 3.4125 | 2.8659 | 1.5424 | 2.1779 | 1.5360 | 2.2040 | 2.1971 | 1.1051 | 1.1054 | H15 | 3.0951 | 3.4990 | 3.8928 | 3.7600 | 4.3341 | 2.7434 | 3.8158 | 2.7232 | 2.1744 | 2.4246 | 2.1696 | 2.4129 | 3.0774 | 1.1051 | 1.7839 | H16 | 3.6958 | 2.7647 | 3.1129 | 2.5632 | 3.7890 | 3.4380 | 4.3061 | 3.8962 | 2.2068 | 2.6224 | 2.1907 | 2.7041 | 2.4456 | 1.1054 | 1.7839 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C6 | H7 | 108.874 | S1 | C6 | H8 | 109.111 | |
S1 | C6 | C9 | 106.759 | S1 | C11 | H12 | 109.236 | |
S1 | C11 | H13 | 109.238 | S1 | C11 | C14 | 106.087 | |
C2 | C9 | C6 | 112.229 | C2 | C9 | H10 | 108.703 | |
C2 | C9 | C14 | 112.726 | H3 | C2 | H4 | 108.177 | |
H3 | C2 | H5 | 107.442 | H3 | C2 | C9 | 111.340 | |
H4 | C2 | H5 | 107.795 | H4 | C2 | C9 | 111.058 | |
H5 | C2 | C9 | 110.871 | C6 | S1 | C11 | 93.518 | |
C6 | C9 | H10 | 108.689 | C6 | C9 | C14 | 104.913 | |
H7 | C6 | H8 | 108.413 | H7 | C6 | C9 | 112.402 | |
H8 | C6 | C9 | 111.211 | C9 | C14 | C11 | 107.621 | |
C9 | C14 | H15 | 109.323 | C9 | C14 | H16 | 111.852 | |
H10 | C9 | C14 | 109.463 | C11 | C14 | H15 | 109.385 | |
C11 | C14 | H16 | 111.022 | H12 | C11 | H13 | 108.232 | |
H12 | C11 | C14 | 112.317 | H13 | C11 | C14 | 111.669 | |
H15 | C14 | H16 | 107.615 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.069 | |||
2 | C | -0.486 | |||
3 | H | 0.178 | |||
4 | H | 0.157 | |||
5 | H | 0.160 | |||
6 | C | -0.442 | |||
7 | H | 0.185 | |||
8 | H | 0.184 | |||
9 | C | -0.114 | |||
10 | H | 0.151 | |||
11 | C | -0.449 | |||
12 | H | 0.189 | |||
13 | H | 0.186 | |||
14 | C | -0.290 | |||
15 | H | 0.164 | |||
16 | H | 0.158 |
x | y | z | Total | |
---|---|---|---|---|
1.953 | 0.826 | 0.703 | 2.234 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.803 | 0.071 | 0.336 |
y | 0.071 | 10.334 | -0.198 |
z | 0.336 | -0.198 | 8.793 |
<r2> | 196.338 |
---|---|
(<r2>)1/2 | 14.012 |