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 | -592.751743 |
Energy at 298.15K | -592.762203 |
Nuclear repulsion energy | 286.642129 |
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 | 3370 | 3067 | 18.95 | |||
2 | A | 3295 | 2999 | 7.17 | |||
3 | A | 3272 | 2978 | 20.69 | |||
4 | A | 3223 | 2933 | 43.42 | |||
5 | A | 3177 | 2891 | 32.64 | |||
6 | A | 3163 | 2879 | 22.31 | |||
7 | A | 3163 | 2878 | 39.44 | |||
8 | A | 1848 | 1682 | 25.73 | |||
9 | A | 1620 | 1474 | 1.80 | |||
10 | A | 1611 | 1467 | 2.34 | |||
11 | A | 1594 | 1451 | 8.53 | |||
12 | A | 1573 | 1432 | 6.83 | |||
13 | A | 1537 | 1399 | 1.38 | |||
14 | A | 1450 | 1320 | 3.52 | |||
15 | A | 1435 | 1306 | 5.74 | |||
16 | A | 1409 | 1283 | 46.53 | |||
17 | A | 1175 | 1069 | 3.64 | |||
18 | A | 1150 | 1046 | 1.28 | |||
19 | A | 1055 | 960 | 3.46 | |||
20 | A | 994 | 905 | 3.08 | |||
21 | A | 817 | 744 | 1.31 | |||
22 | A | 751 | 683 | 2.35 | |||
23 | A | 542 | 493 | 0.74 | |||
24 | A | 358 | 326 | 0.52 | |||
25 | A | 260 | 237 | 0.19 | |||
26 | A | 133 | 121 | 0.25 | |||
27 | A | 3238 | 2947 | 50.75 | |||
28 | A | 3210 | 2922 | 1.23 | |||
29 | A | 3195 | 2907 | 19.10 | |||
30 | A | 1610 | 1465 | 7.05 | |||
31 | A | 1375 | 1251 | 0.00 | |||
32 | A | 1294 | 1178 | 2.69 | |||
33 | A | 1136 | 1034 | 0.06 | |||
34 | A | 1127 | 1026 | 7.12 | |||
35 | A | 1076 | 979 | 53.97 | |||
36 | A | 1000 | 910 | 1.11 | |||
37 | A | 848 | 772 | 2.33 | |||
38 | A | 606 | 551 | 12.39 | |||
39 | A | 256 | 233 | 0.14 | |||
40 | A | 150 | 137 | 0.56 | |||
41 | A | 74 | 67 | 0.18 | |||
42 | A | 39 | 36 | 1.98 |
A | B | C |
---|---|---|
0.33459 | 0.04209 | 0.03817 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -3.766 | -1.324 | 0.000 |
H2 | -2.711 | 0.169 | 0.000 |
C3 | -2.779 | -0.902 | 0.000 |
H4 | -1.864 | -2.749 | 0.000 |
C5 | -1.720 | -1.681 | 0.000 |
H6 | 0.210 | -1.697 | 0.872 |
H7 | 0.210 | -1.697 | -0.872 |
C8 | -0.275 | -1.273 | 0.000 |
S9 | 0.000 | 0.519 | 0.000 |
H10 | 2.171 | 0.014 | 0.876 |
H11 | 2.171 | 0.014 | -0.876 |
C12 | 1.815 | 0.541 | 0.000 |
H13 | 3.409 | 1.983 | 0.000 |
H14 | 1.984 | 2.510 | -0.877 |
H15 | 1.984 | 2.510 | 0.877 |
C16 | 2.325 | 1.975 | 0.000 |
H1 | H2 | C3 | H4 | C5 | H6 | H7 | C8 | S9 | H10 | H11 | C12 | H13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.8278 | 1.0734 | 2.3763 | 2.0764 | 4.0869 | 4.0869 | 3.4911 | 4.1926 | 6.1483 | 6.1483 | 5.8838 | 7.9001 | 6.9664 | 6.9664 | 6.9269 | H2 | 1.8278 | 1.0729 | 3.0377 | 2.0980 | 3.5734 | 3.5734 | 2.8302 | 2.7333 | 4.9619 | 4.9619 | 4.5409 | 6.3830 | 5.3192 | 5.3192 | 5.3501 | C3 | 1.0734 | 1.0729 | 2.0607 | 1.3140 | 3.2128 | 3.2128 | 2.5310 | 3.1211 | 5.1093 | 5.1093 | 4.8148 | 6.8272 | 5.9243 | 5.9243 | 5.8589 | H4 | 2.3763 | 3.0377 | 2.0607 | 1.0775 | 2.4830 | 2.4830 | 2.1687 | 3.7621 | 4.9679 | 4.9679 | 4.9347 | 7.0843 | 6.5750 | 6.5750 | 6.3133 | C5 | 2.0764 | 2.0980 | 1.3140 | 1.0775 | 2.1177 | 2.1177 | 1.5018 | 2.7927 | 4.3337 | 4.3337 | 4.1750 | 6.3031 | 5.6617 | 5.6617 | 5.4523 | H6 | 4.0869 | 3.5734 | 3.2128 | 2.4830 | 2.1177 | 1.7442 | 1.0842 | 2.3910 | 2.6029 | 3.1356 | 2.8886 | 4.9534 | 4.8896 | 4.5660 | 4.3264 | H7 | 4.0869 | 3.5734 | 3.2128 | 2.4830 | 2.1177 | 1.7442 | 1.0842 | 2.3910 | 3.1356 | 2.6029 | 2.8886 | 4.9534 | 4.5660 | 4.8896 | 4.3264 | C8 | 3.4911 | 2.8302 | 2.5310 | 2.1687 | 1.5018 | 1.0842 | 1.0842 | 1.8128 | 2.8993 | 2.8993 | 2.7667 | 4.9161 | 4.4924 | 4.4924 | 4.1600 | S9 | 4.1926 | 2.7333 | 3.1211 | 3.7621 | 2.7927 | 2.3910 | 2.3910 | 1.8128 | 2.3949 | 2.3949 | 1.8151 | 3.7099 | 2.9444 | 2.9444 | 2.7432 | H10 | 6.1483 | 4.9619 | 5.1093 | 4.9679 | 4.3337 | 2.6029 | 3.1356 | 2.8993 | 2.3949 | 1.7528 | 1.0824 | 2.4850 | 3.0559 | 2.5027 | 2.1527 | H11 | 6.1483 | 4.9619 | 5.1093 | 4.9679 | 4.3337 | 3.1356 | 2.6029 | 2.8993 | 2.3949 | 1.7528 | 1.0824 | 2.4850 | 2.5027 | 3.0559 | 2.1527 | C12 | 5.8838 | 4.5409 | 4.8148 | 4.9347 | 4.1750 | 2.8886 | 2.8886 | 2.7667 | 1.8151 | 1.0824 | 1.0824 | 2.1497 | 2.1627 | 2.1627 | 1.5222 | H13 | 7.9001 | 6.3830 | 6.8272 | 7.0843 | 6.3031 | 4.9534 | 4.9534 | 4.9161 | 3.7099 | 2.4850 | 2.4850 | 2.1497 | 1.7544 | 1.7544 | 1.0837 | H14 | 6.9664 | 5.3192 | 5.9243 | 6.5750 | 5.6617 | 4.8896 | 4.5660 | 4.4924 | 2.9444 | 3.0559 | 2.5027 | 2.1627 | 1.7544 | 1.7543 | 1.0829 | H15 | 6.9664 | 5.3192 | 5.9243 | 6.5750 | 5.6617 | 4.5660 | 4.8896 | 4.4924 | 2.9444 | 2.5027 | 3.0559 | 2.1627 | 1.7544 | 1.7543 | 1.0829 | C16 | 6.9269 | 5.3501 | 5.8589 | 6.3133 | 5.4523 | 4.3264 | 4.3264 | 4.1600 | 2.7432 | 2.1527 | 2.1527 | 1.5222 | 1.0837 | 1.0829 | 1.0829 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 116.772 | H1 | C3 | C5 | 120.522 | |
H2 | C3 | C5 | 122.706 | C3 | C5 | H4 | 118.678 | |
C3 | C5 | C8 | 127.889 | H4 | C5 | C8 | 113.433 | |
C5 | C8 | H6 | 108.884 | C5 | C8 | H7 | 108.884 | |
C5 | C8 | S9 | 114.497 | H6 | C8 | H7 | 107.096 | |
H6 | C8 | S9 | 108.614 | H7 | C8 | S9 | 108.614 | |
C8 | S9 | C12 | 99.390 | S9 | C12 | H10 | 108.851 | |
S9 | C12 | H11 | 108.851 | S9 | C12 | C16 | 110.264 | |
H10 | C12 | H11 | 108.131 | H10 | C12 | C16 | 110.345 | |
H11 | C12 | C16 | 110.345 | C12 | C16 | H13 | 110.021 | |
C12 | C16 | H14 | 111.113 | C12 | C16 | H15 | 111.113 | |
H13 | C16 | H14 | 108.146 | H13 | C16 | H15 | 108.146 | |
H14 | C16 | H15 | 108.195 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.143 | 0.153 | 0.185 | |
2 | H | 0.146 | 0.198 | 0.233 | |
3 | C | -0.331 | -0.410 | -0.507 | |
4 | H | 0.156 | 0.074 | 0.085 | |
5 | C | -0.168 | -0.060 | 0.050 | |
6 | H | 0.100 | 0.002 | 0.119 | |
7 | H | 0.100 | 0.002 | 0.119 | |
8 | C | -0.078 | 0.237 | -0.174 | |
9 | S | -0.136 | -0.409 | -0.307 | |
10 | H | 0.103 | -0.001 | 0.029 | |
11 | H | 0.103 | -0.001 | 0.029 | |
12 | C | -0.153 | 0.193 | 0.135 | |
13 | H | 0.104 | -0.015 | 0.035 | |
14 | H | 0.105 | 0.035 | 0.075 | |
15 | H | 0.105 | 0.035 | 0.075 | |
16 | C | -0.299 | -0.032 | -0.183 |
x | y | z | Total | |
---|---|---|---|---|
1.447 | -1.205 | 0.000 | 1.883 | |
CHELPG | ||||
AIM | ||||
ESP | 1.429 | -1.202 | 0.000 | 1.867 |
|
|
|
x | y | z | |
---|---|---|---|
x | 14.043 | 1.181 | 0.000 |
y | 1.181 | 11.721 | 0.000 |
z | 0.000 | 0.000 | 7.850 |
<r2> | 296.085 |
---|---|
(<r2>)1/2 | 17.207 |