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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -592.728186 |
Energy at 298.15K | -592.740110 |
Nuclear repulsion energy | 301.946599 |
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 | 3259 | 2948 | 137.82 | |||
2 | A | 3244 | 2934 | 38.99 | |||
3 | A | 3239 | 2929 | 18.58 | |||
4 | A | 3221 | 2913 | 47.97 | |||
5 | A | 3214 | 2907 | 11.78 | |||
6 | A | 3208 | 2902 | 55.07 | |||
7 | A | 3196 | 2891 | 37.78 | |||
8 | A | 3191 | 2886 | 40.44 | |||
9 | A | 3188 | 2883 | 8.03 | |||
10 | A | 2823 | 2553 | 16.77 | |||
11 | A | 1660 | 1502 | 0.50 | |||
12 | A | 1635 | 1479 | 3.63 | |||
13 | A | 1633 | 1477 | 3.48 | |||
14 | A | 1620 | 1465 | 0.35 | |||
15 | A | 1501 | 1357 | 7.43 | |||
16 | A | 1482 | 1341 | 0.29 | |||
17 | A | 1471 | 1330 | 0.45 | |||
18 | A | 1456 | 1317 | 3.60 | |||
19 | A | 1423 | 1287 | 0.67 | |||
20 | A | 1405 | 1271 | 24.46 | |||
21 | A | 1383 | 1251 | 1.35 | |||
22 | A | 1352 | 1223 | 4.89 | |||
23 | A | 1319 | 1192 | 0.79 | |||
24 | A | 1286 | 1163 | 7.13 | |||
25 | A | 1207 | 1092 | 1.51 | |||
26 | A | 1129 | 1021 | 1.61 | |||
27 | A | 1076 | 974 | 0.24 | |||
28 | A | 1056 | 955 | 0.85 | |||
29 | A | 1025 | 927 | 0.96 | |||
30 | A | 998 | 903 | 2.25 | |||
31 | A | 955 | 864 | 7.65 | |||
32 | A | 947 | 856 | 1.21 | |||
33 | A | 889 | 804 | 2.72 | |||
34 | A | 870 | 787 | 5.36 | |||
35 | A | 802 | 726 | 2.30 | |||
36 | A | 670 | 606 | 0.34 | |||
37 | A | 494 | 447 | 0.15 | |||
38 | A | 394 | 356 | 1.53 | |||
39 | A | 267 | 242 | 2.67 | |||
40 | A | 221 | 200 | 23.81 | |||
41 | A | 177 | 160 | 0.49 | |||
42 | A | 43 | 39 | 0.08 |
A | B | C |
---|---|---|
0.21188 | 0.06112 | 0.05068 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -2.580 | 1.227 | -0.676 |
H2 | -2.223 | 1.114 | 1.023 |
C3 | -1.904 | 0.779 | 0.042 |
H4 | -2.452 | -1.133 | -0.890 |
H5 | -2.402 | -1.189 | 0.846 |
C6 | -1.910 | -0.771 | -0.024 |
H7 | -0.142 | -1.433 | -1.104 |
H8 | -0.217 | -2.081 | 0.516 |
C9 | -0.428 | -1.202 | -0.082 |
H10 | -0.193 | 2.150 | 0.237 |
H11 | -0.236 | 1.254 | -1.267 |
C12 | -0.445 | 1.191 | -0.203 |
H13 | 0.308 | 0.080 | 1.478 |
C14 | 0.347 | 0.030 | 0.396 |
H15 | 2.523 | 1.043 | 0.503 |
S16 | 2.103 | -0.074 | -0.090 |
H1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | C14 | H15 | S16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7403 | 1.0837 | 2.3737 | 2.8620 | 2.2061 | 3.6336 | 4.2370 | 3.3001 | 2.7170 | 2.4177 | 2.1873 | 3.7816 | 3.3398 | 5.2406 | 4.8961 | H2 | 1.7403 | 1.0854 | 2.9597 | 2.3169 | 2.1786 | 3.9167 | 3.8067 | 3.1321 | 2.4114 | 3.0356 | 2.1620 | 2.7723 | 2.8599 | 4.7751 | 4.6227 | C3 | 1.0837 | 1.0854 | 2.1963 | 2.1840 | 1.5509 | 3.0506 | 3.3539 | 2.4736 | 2.2007 | 2.1725 | 1.5355 | 2.7283 | 2.3987 | 4.4581 | 4.0987 | H4 | 2.3737 | 2.9597 | 2.1963 | 1.7375 | 1.0836 | 2.3391 | 2.8052 | 2.1805 | 4.1409 | 3.2794 | 3.1463 | 3.8335 | 3.2925 | 5.6055 | 4.7445 | H5 | 2.8620 | 2.3169 | 2.1840 | 1.7375 | 1.0841 | 2.9950 | 2.3834 | 2.1816 | 4.0498 | 3.8898 | 3.2554 | 3.0591 | 3.0414 | 5.4180 | 4.7347 | C6 | 2.2061 | 2.1786 | 1.5509 | 1.0836 | 1.0841 | 2.1747 | 2.2080 | 1.5448 | 3.3976 | 2.9066 | 2.4547 | 2.8108 | 2.4316 | 4.8182 | 4.0736 | H7 | 3.6336 | 3.9167 | 3.0506 | 2.3391 | 2.9950 | 2.1747 | 1.7458 | 1.0859 | 3.8250 | 2.6937 | 2.7900 | 3.0257 | 2.1508 | 3.9762 | 2.8133 | H8 | 4.2370 | 3.8067 | 3.3539 | 2.8052 | 2.3834 | 2.2080 | 1.7458 | 1.0831 | 4.2397 | 3.7818 | 3.3574 | 2.4231 | 2.1880 | 4.1548 | 3.1265 | C9 | 3.3001 | 3.1321 | 2.4736 | 2.1805 | 2.1816 | 1.5448 | 1.0859 | 1.0831 | 3.3752 | 2.7345 | 2.3962 | 2.1491 | 1.5319 | 3.7534 | 2.7710 | H10 | 2.7170 | 2.4114 | 2.2007 | 4.1409 | 4.0498 | 3.3976 | 3.8250 | 4.2397 | 3.3752 | 1.7501 | 1.0847 | 2.4646 | 2.1934 | 2.9447 | 3.2130 | H11 | 2.4177 | 3.0356 | 2.1725 | 3.2794 | 3.8898 | 2.9066 | 2.6937 | 3.7818 | 2.7345 | 1.7501 | 1.0855 | 3.0343 | 2.1455 | 3.2842 | 2.9362 | C12 | 2.1873 | 2.1620 | 1.5355 | 3.1463 | 3.2554 | 2.4547 | 2.7900 | 3.3574 | 2.3962 | 1.0847 | 1.0855 | 2.1510 | 1.5278 | 3.0541 | 2.8469 | H13 | 3.7816 | 2.7723 | 2.7283 | 3.8335 | 3.0591 | 2.8108 | 3.0257 | 2.4231 | 2.1491 | 2.4646 | 3.0343 | 2.1510 | 1.0840 | 2.6037 | 2.3877 | C14 | 3.3398 | 2.8599 | 2.3987 | 3.2925 | 3.0414 | 2.4316 | 2.1508 | 2.1880 | 1.5319 | 2.1934 | 2.1455 | 1.5278 | 1.0840 | 2.4020 | 1.8244 | H15 | 5.2406 | 4.7751 | 4.4581 | 5.6055 | 5.4180 | 4.8182 | 3.9762 | 4.1548 | 3.7534 | 2.9447 | 3.2842 | 3.0541 | 2.6037 | 2.4020 | 1.3322 | S16 | 4.8961 | 4.6227 | 4.0987 | 4.7445 | 4.7347 | 4.0736 | 2.8133 | 3.1265 | 2.7710 | 3.2130 | 2.9362 | 2.8469 | 2.3877 | 1.8244 | 1.3322 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 106.708 | H1 | C3 | C6 | 112.515 | |
H1 | C3 | C12 | 112.106 | H2 | C3 | C6 | 110.208 | |
H2 | C3 | C12 | 109.973 | C3 | C6 | H4 | 111.724 | |
C3 | C6 | H5 | 110.716 | C3 | C6 | C9 | 106.074 | |
C3 | C12 | H10 | 113.138 | C3 | C12 | H11 | 110.800 | |
C3 | C12 | C14 | 103.081 | H4 | C6 | H5 | 106.556 | |
H4 | C6 | C9 | 110.891 | H5 | C6 | C9 | 110.954 | |
C6 | C3 | C12 | 105.369 | C6 | C9 | H7 | 110.295 | |
C6 | C9 | H8 | 113.149 | C6 | C9 | C14 | 104.427 | |
H7 | C9 | H8 | 107.200 | H7 | C9 | C14 | 109.301 | |
H8 | C9 | C14 | 112.454 | C9 | C14 | C12 | 103.095 | |
C9 | C14 | H13 | 109.281 | C9 | C14 | S16 | 111.000 | |
H10 | C12 | H11 | 107.492 | H10 | C12 | C14 | 113.098 | |
H11 | C12 | C14 | 109.198 | C12 | C14 | H13 | 109.717 | |
C12 | C14 | S16 | 115.979 | H13 | C14 | S16 | 107.621 | |
C14 | S16 | H15 | 97.878 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.223 | -0.030 | -0.022 | |
2 | H | 0.214 | -0.043 | -0.027 | |
3 | C | -0.433 | 0.136 | 0.137 | |
4 | H | 0.221 | -0.001 | 0.032 | |
5 | H | 0.218 | 0.012 | 0.045 | |
6 | C | -0.410 | -0.089 | -0.170 | |
7 | H | 0.228 | 0.026 | 0.074 | |
8 | H | 0.233 | -0.037 | 0.009 | |
9 | C | -0.429 | 0.136 | 0.059 | |
10 | H | 0.216 | -0.019 | 0.006 | |
11 | H | 0.231 | -0.032 | 0.012 | |
12 | C | -0.390 | 0.035 | -0.017 | |
13 | H | 0.243 | 0.006 | 0.077 | |
14 | C | -0.389 | 0.120 | -0.010 | |
15 | H | 0.131 | 0.209 | 0.222 | |
16 | S | -0.106 | -0.429 | -0.425 |
x | y | z | Total | |
---|---|---|---|---|
-1.697 | 0.857 | 0.765 | 2.049 | |
CHELPG | ||||
AIM | ||||
ESP | -1.697 | 0.826 | 0.830 | 2.062 |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.099 | 0.162 | -0.123 |
y | 0.162 | 9.500 | 0.290 |
z | -0.123 | 0.290 | 8.210 |
<r2> | 230.598 |
---|---|
(<r2>)1/2 | 15.185 |