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 | -590.156310 |
Energy at 298.15K | -590.167869 |
HF Energy | -589.644014 |
Nuclear repulsion energy | 296.722361 |
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 | 3179 | 3035 | 47.75 | |||
2 | A | 3165 | 3021 | 10.41 | |||
3 | A | 3161 | 3017 | 2.17 | |||
4 | A | 3145 | 3002 | 10.10 | |||
5 | A | 3133 | 2991 | 3.85 | |||
6 | A | 3117 | 2976 | 28.18 | |||
7 | A | 3104 | 2963 | 22.84 | |||
8 | A | 3102 | 2961 | 18.59 | |||
9 | A | 3101 | 2959 | 3.52 | |||
10 | A | 2462 | 2350 | 32.25 | |||
11 | A | 1604 | 1531 | 0.92 | |||
12 | A | 1586 | 1514 | 8.25 | |||
13 | A | 1583 | 1511 | 3.45 | |||
14 | A | 1575 | 1503 | 1.32 | |||
15 | A | 1411 | 1347 | 7.45 | |||
16 | A | 1406 | 1342 | 1.42 | |||
17 | A | 1391 | 1328 | 0.16 | |||
18 | A | 1373 | 1311 | 1.58 | |||
19 | A | 1358 | 1297 | 0.69 | |||
20 | A | 1327 | 1266 | 14.24 | |||
21 | A | 1320 | 1260 | 2.48 | |||
22 | A | 1266 | 1209 | 7.88 | |||
23 | A | 1244 | 1187 | 1.60 | |||
24 | A | 1216 | 1161 | 4.76 | |||
25 | A | 1108 | 1058 | 0.84 | |||
26 | A | 1056 | 1008 | 2.79 | |||
27 | A | 1030 | 983 | 1.40 | |||
28 | A | 990 | 945 | 0.67 | |||
29 | A | 951 | 907 | 0.92 | |||
30 | A | 939 | 896 | 1.91 | |||
31 | A | 880 | 840 | 3.56 | |||
32 | A | 864 | 824 | 3.38 | |||
33 | A | 829 | 791 | 3.60 | |||
34 | A | 816 | 779 | 4.02 | |||
35 | A | 759 | 725 | 3.13 | |||
36 | A | 636 | 607 | 0.66 | |||
37 | A | 468 | 447 | 0.31 | |||
38 | A | 357 | 341 | 1.87 | |||
39 | A | 247 | 236 | 3.25 | |||
40 | A | 203 | 193 | 26.89 | |||
41 | A | 165 | 158 | 1.05 | |||
42 | A | 29 | 27 | 0.06 |
A | B | C |
---|---|---|
0.20559 | 0.05876 | 0.04889 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -2.614 | 1.254 | -0.686 |
H2 | -2.239 | 1.113 | 1.044 |
C3 | -1.936 | 0.796 | 0.040 |
H4 | -2.456 | -1.119 | -0.956 |
H5 | -2.468 | -1.208 | 0.814 |
C6 | -1.948 | -0.780 | -0.048 |
H7 | -0.124 | -1.445 | -1.089 |
H8 | -0.249 | -2.099 | 0.562 |
C9 | -0.439 | -1.222 | -0.063 |
H10 | -0.197 | 2.173 | 0.235 |
H11 | -0.231 | 1.227 | -1.278 |
C12 | -0.450 | 1.202 | -0.205 |
H13 | 0.288 | 0.093 | 1.521 |
C14 | 0.327 | 0.031 | 0.430 |
H15 | 2.548 | 1.103 | 0.480 |
S16 | 2.151 | -0.078 | -0.098 |
H1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | C14 | H15 | S16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7755 | 1.0940 | 2.3939 | 2.8868 | 2.2334 | 3.6941 | 4.2882 | 3.3539 | 2.7445 | 2.4552 | 2.2172 | 3.8266 | 3.3747 | 5.2940 | 4.9824 | H2 | 1.7755 | 1.0955 | 3.0053 | 2.3440 | 2.2053 | 3.9454 | 3.8088 | 3.1493 | 2.4381 | 3.0716 | 2.1832 | 2.7669 | 2.8514 | 4.8198 | 4.6896 | C3 | 1.0940 | 1.0955 | 2.2206 | 2.2132 | 1.5787 | 3.0950 | 3.3904 | 2.5145 | 2.2262 | 2.1974 | 1.5596 | 2.7631 | 2.4200 | 4.5157 | 4.1814 | H4 | 2.3939 | 3.0053 | 2.2206 | 1.7727 | 1.0939 | 2.3582 | 2.8517 | 2.2082 | 4.1661 | 3.2490 | 3.1586 | 3.8905 | 3.3147 | 5.6603 | 4.8000 | H5 | 2.8868 | 2.3440 | 2.2132 | 1.7727 | 1.0941 | 3.0286 | 2.4035 | 2.2105 | 4.1134 | 3.9126 | 3.3044 | 3.1284 | 3.0811 | 5.5327 | 4.8413 | C6 | 2.2334 | 2.2053 | 1.5787 | 1.0939 | 1.0941 | 2.2029 | 2.2352 | 1.5726 | 3.4446 | 2.9135 | 2.4898 | 2.8683 | 2.4622 | 4.9032 | 4.1589 | H7 | 3.6941 | 3.9454 | 3.0950 | 2.3582 | 3.0286 | 2.2029 | 1.7805 | 1.0963 | 3.8527 | 2.6804 | 2.8098 | 3.0574 | 2.1654 | 4.0116 | 2.8325 | H8 | 4.2882 | 3.8088 | 3.3904 | 2.8517 | 2.4035 | 2.2352 | 1.7805 | 1.0935 | 4.2841 | 3.8009 | 3.3949 | 2.4518 | 2.2105 | 4.2527 | 3.2060 | C9 | 3.3539 | 3.1493 | 2.5145 | 2.2082 | 2.2105 | 1.5726 | 1.0963 | 1.0935 | 3.4159 | 2.7414 | 2.4282 | 2.1831 | 1.5488 | 3.8237 | 2.8309 | H10 | 2.7445 | 2.4381 | 2.2262 | 4.1661 | 4.1134 | 3.4446 | 3.8527 | 4.2841 | 3.4159 | 1.7848 | 1.0949 | 2.4932 | 2.2132 | 2.9562 | 3.2697 | H11 | 2.4552 | 3.0716 | 2.1974 | 3.2490 | 3.9126 | 2.9135 | 2.6804 | 3.8009 | 2.7414 | 1.7848 | 1.0958 | 3.0649 | 2.1585 | 3.2910 | 2.9618 | C12 | 2.2172 | 2.1832 | 1.5596 | 3.1586 | 3.3044 | 2.4898 | 2.8098 | 3.3949 | 2.4282 | 1.0949 | 1.0958 | 2.1807 | 1.5421 | 3.0769 | 2.9012 | H13 | 3.8266 | 2.7669 | 2.7631 | 3.8905 | 3.1284 | 2.8683 | 3.0574 | 2.4518 | 2.1831 | 2.4932 | 3.0649 | 2.1807 | 1.0938 | 2.6855 | 2.4738 | C14 | 3.3747 | 2.8514 | 2.4200 | 3.3147 | 3.0811 | 2.4622 | 2.1654 | 2.2105 | 1.5488 | 2.2132 | 2.1585 | 1.5421 | 1.0938 | 2.4668 | 1.9019 | H15 | 5.2940 | 4.8198 | 4.5157 | 5.6603 | 5.5327 | 4.9032 | 4.0116 | 4.2527 | 3.8237 | 2.9562 | 3.2910 | 3.0769 | 2.6855 | 2.4668 | 1.3741 | S16 | 4.9824 | 4.6896 | 4.1814 | 4.8000 | 4.8413 | 4.1589 | 2.8325 | 3.2060 | 2.8309 | 3.2697 | 2.9618 | 2.9012 | 2.4738 | 1.9019 | 1.3741 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 108.377 | H1 | C3 | C6 | 112.087 | |
H1 | C3 | C12 | 112.159 | H2 | C3 | C6 | 109.787 | |
H2 | C3 | C12 | 109.382 | C3 | C6 | H4 | 111.071 | |
C3 | C6 | H5 | 110.483 | C3 | C6 | C9 | 105.859 | |
C3 | C12 | H10 | 112.823 | C3 | C12 | H11 | 110.478 | |
C3 | C12 | C14 | 102.560 | H4 | C6 | H5 | 108.223 | |
H4 | C6 | C9 | 110.526 | H5 | C6 | C9 | 110.693 | |
C6 | C3 | C12 | 104.997 | C6 | C9 | H7 | 109.971 | |
C6 | C9 | H8 | 112.700 | C6 | C9 | C14 | 104.146 | |
H7 | C9 | H8 | 108.798 | H7 | C9 | C14 | 108.689 | |
H8 | C9 | C14 | 112.411 | C9 | C14 | C12 | 103.548 | |
C9 | C14 | H13 | 110.218 | C9 | C14 | S16 | 109.822 | |
H10 | C12 | H11 | 109.115 | H10 | C12 | C14 | 113.034 | |
H11 | C12 | C14 | 108.641 | C12 | C14 | H13 | 110.500 | |
C12 | C14 | S16 | 114.380 | H13 | C14 | S16 | 108.298 | |
C14 | S16 | H15 | 96.367 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.195 | 0.015 | ||
2 | H | 0.191 | 0.012 | ||
3 | C | -0.375 | 0.047 | ||
4 | H | 0.196 | 0.065 | ||
5 | H | 0.194 | 0.068 | ||
6 | C | -0.371 | -0.210 | ||
7 | H | 0.207 | 0.091 | ||
8 | H | 0.203 | 0.042 | ||
9 | C | -0.358 | -0.014 | ||
10 | H | 0.189 | 0.039 | ||
11 | H | 0.207 | 0.052 | ||
12 | C | -0.353 | -0.094 | ||
13 | H | 0.225 | 0.102 | ||
14 | C | -0.455 | -0.035 | ||
15 | H | 0.064 | 0.216 | ||
16 | S | 0.042 | -0.397 |
x | y | z | Total | |
---|---|---|---|---|
-1.662 | 0.944 | 0.785 | 2.067 | |
CHELPG | ||||
AIM | ||||
ESP | -1.710 | 0.919 | 0.847 | 2.118 |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.208 | 0.383 | -0.132 |
y | 0.383 | 8.686 | 0.437 |
z | -0.132 | 0.437 | 7.422 |
<r2> | 237.965 |
---|---|
(<r2>)1/2 | 15.426 |