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 | -554.743742 |
Energy at 298.15K | -554.754258 |
Nuclear repulsion energy | 236.206920 |
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 | 3062 | 3028 | 23.85 | |||
2 | A | 3062 | 3027 | 10.39 | |||
3 | A | 3048 | 3014 | 23.36 | |||
4 | A | 3044 | 3010 | 9.55 | |||
5 | A | 3043 | 3009 | 8.48 | |||
6 | A | 2973 | 2940 | 30.37 | |||
7 | A | 2963 | 2930 | 8.45 | |||
8 | A | 2961 | 2927 | 18.87 | |||
9 | A | 2955 | 2921 | 2.23 | |||
10 | A | 2626 | 2596 | 1.58 | |||
11 | A | 1410 | 1394 | 8.46 | |||
12 | A | 1405 | 1390 | 17.91 | |||
13 | A | 1394 | 1378 | 4.34 | |||
14 | A | 1381 | 1365 | 1.26 | |||
15 | A | 1372 | 1357 | 3.71 | |||
16 | A | 1331 | 1316 | 19.44 | |||
17 | A | 1321 | 1306 | 13.76 | |||
18 | A | 1297 | 1282 | 0.61 | |||
19 | A | 1279 | 1265 | 3.93 | |||
20 | A | 1191 | 1178 | 7.40 | |||
21 | A | 1176 | 1162 | 9.00 | |||
22 | A | 1160 | 1147 | 1.36 | |||
23 | A | 1122 | 1109 | 2.07 | |||
24 | A | 1031 | 1019 | 2.56 | |||
25 | A | 961 | 950 | 3.84 | |||
26 | A | 934 | 924 | 2.16 | |||
27 | A | 882 | 873 | 2.50 | |||
28 | A | 875 | 865 | 1.52 | |||
29 | A | 839 | 829 | 3.99 | |||
30 | A | 795 | 786 | 2.86 | |||
31 | A | 732 | 723 | 0.71 | |||
32 | A | 415 | 410 | 0.10 | |||
33 | A | 384 | 380 | 1.02 | |||
34 | A | 328 | 325 | 0.11 | |||
35 | A | 253 | 250 | 0.03 | |||
36 | A | 219 | 216 | 0.57 | |||
37 | A | 206 | 204 | 1.56 | |||
38 | A | 155 | 153 | 8.77 | |||
39 | A | 83 | 83 | 9.06 |
A | B | C |
---|---|---|
0.25246 | 0.07383 | 0.06142 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.912 | 1.434 | 0.157 |
H2 | -0.024 | 1.980 | -0.070 |
H3 | 1.053 | 1.458 | 1.258 |
H4 | 1.752 | 1.986 | -0.305 |
S5 | -1.864 | 0.066 | -0.100 |
H6 | -2.676 | -0.964 | 0.278 |
C7 | 2.164 | -0.716 | -0.041 |
H8 | 2.147 | -1.760 | -0.409 |
H9 | 3.019 | -0.200 | -0.518 |
H10 | 2.356 | -0.742 | 1.051 |
C11 | -0.283 | -0.759 | 0.292 |
H12 | -0.308 | -1.794 | -0.099 |
H13 | -0.145 | -0.798 | 1.393 |
C14 | 0.865 | 0.003 | -0.333 |
H15 | 0.698 | 0.012 | -1.432 |
C1 | H2 | H3 | H4 | S5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1077 | 1.1100 | 1.1067 | 3.1056 | 4.3174 | 2.4951 | 3.4708 | 2.7500 | 2.7595 | 2.5011 | 3.4600 | 2.7613 | 1.5125 | 2.1435 | H2 | 1.1077 | 1.7885 | 1.7915 | 2.6557 | 3.9781 | 3.4721 | 4.3382 | 3.7699 | 3.7855 | 2.7757 | 3.7849 | 3.1425 | 2.1832 | 2.5002 | H3 | 1.1100 | 1.7885 | 1.7919 | 3.5061 | 4.5534 | 2.7650 | 3.7854 | 3.1248 | 2.5644 | 2.7627 | 3.7772 | 2.5577 | 2.1635 | 3.0749 | H4 | 1.1067 | 1.7915 | 1.7919 | 4.0996 | 5.3530 | 2.7457 | 3.7687 | 2.5353 | 3.1055 | 3.4693 | 4.3101 | 3.7728 | 2.1724 | 2.5060 | S5 | 3.1056 | 2.6557 | 3.5061 | 4.0996 | 1.3649 | 4.1033 | 4.4179 | 4.9081 | 4.4479 | 1.8260 | 2.4243 | 2.4351 | 2.7393 | 2.8882 | H6 | 4.3174 | 3.9781 | 4.5534 | 5.3530 | 1.3649 | 4.8570 | 4.9366 | 5.8014 | 5.0960 | 2.4021 | 2.5372 | 2.7707 | 3.7212 | 3.9070 | C7 | 2.4951 | 3.4721 | 2.7650 | 2.7457 | 4.1033 | 4.8570 | 1.1074 | 1.1068 | 1.1096 | 2.4698 | 2.6977 | 2.7195 | 1.5131 | 2.1476 | H8 | 3.4708 | 4.3382 | 3.7854 | 3.7687 | 4.4179 | 4.9366 | 1.1074 | 1.7913 | 1.7922 | 2.7200 | 2.4751 | 3.0702 | 2.1820 | 2.5076 | H9 | 2.7500 | 3.7699 | 3.1248 | 2.5353 | 4.9081 | 5.8014 | 1.1068 | 1.7913 | 1.7876 | 3.4458 | 3.7135 | 3.7446 | 2.1719 | 2.5036 | H10 | 2.7595 | 3.7855 | 2.5644 | 3.1055 | 4.4479 | 5.0960 | 1.1096 | 1.7922 | 1.7876 | 2.7457 | 3.0867 | 2.5249 | 2.1664 | 3.0795 | C11 | 2.5011 | 2.7757 | 2.7627 | 3.4693 | 1.8260 | 2.4021 | 2.4698 | 2.7200 | 3.4458 | 2.7457 | 1.1063 | 1.1098 | 1.5132 | 2.1289 | H12 | 3.4600 | 3.7849 | 3.7772 | 4.3101 | 2.4243 | 2.5372 | 2.6977 | 2.4751 | 3.7135 | 3.0867 | 1.1063 | 1.8011 | 2.1589 | 2.4600 | H13 | 2.7613 | 3.1425 | 2.5577 | 3.7728 | 2.4351 | 2.7707 | 2.7195 | 3.0702 | 3.7446 | 2.5249 | 1.1098 | 1.8011 | 2.1541 | 3.0577 | C14 | 1.5125 | 2.1832 | 2.1635 | 2.1724 | 2.7393 | 3.7212 | 1.5131 | 2.1820 | 2.1719 | 2.1664 | 1.5132 | 2.1589 | 2.1541 | 1.1122 | H15 | 2.1435 | 2.5002 | 3.0749 | 2.5060 | 2.8882 | 3.9070 | 2.1476 | 2.5076 | 2.5036 | 3.0795 | 2.1289 | 2.4600 | 3.0577 | 1.1122 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C7 | 111.107 | C1 | C14 | C11 | 111.506 | |
C1 | C14 | H15 | 108.535 | H2 | C1 | H3 | 107.507 | |
H2 | C1 | H4 | 108.005 | H2 | C1 | C14 | 111.931 | |
H3 | C1 | H4 | 107.879 | H3 | C1 | C14 | 110.222 | |
H4 | C1 | C14 | 111.133 | S5 | C11 | H12 | 109.055 | |
S5 | C11 | H13 | 109.658 | S5 | C11 | C14 | 109.884 | |
H6 | S5 | C11 | 96.597 | C7 | C14 | C11 | 109.394 | |
C7 | C14 | H15 | 108.810 | H8 | C7 | H9 | 107.995 | |
H8 | C7 | H10 | 107.879 | H8 | C7 | C14 | 111.810 | |
H9 | C7 | H10 | 107.515 | H9 | C7 | C14 | 111.038 | |
H10 | C7 | C14 | 110.439 | C11 | C14 | H15 | 107.376 | |
H12 | C11 | H13 | 108.726 | H12 | C11 | C14 | 110.044 | |
H13 | C11 | C14 | 109.453 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.990 | |||
2 | H | -0.272 | |||
3 | H | -0.133 | |||
4 | H | -0.204 | |||
5 | S | 0.212 | |||
6 | H | -0.017 | |||
7 | C | 0.859 | |||
8 | H | -0.205 | |||
9 | H | -0.206 | |||
10 | H | -0.124 | |||
11 | C | 0.679 | |||
12 | H | -0.393 | |||
13 | H | -0.306 | |||
14 | C | -0.356 | |||
15 | H | -0.525 |
x | y | z | Total | |
---|---|---|---|---|
1.081 | -1.090 | 0.366 | 1.578 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 13.646 | -0.039 | 0.047 |
y | -0.039 | 11.015 | -0.037 |
z | 0.047 | -0.037 | 9.986 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |