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 | -592.743380 |
Energy at 298.15K | -592.753841 |
Nuclear repulsion energy | 286.927841 |
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 | 3369 | 3061 | 17.08 | |||
2 | A | 3293 | 2992 | 5.74 | |||
3 | A | 3272 | 2973 | 18.81 | |||
4 | A | 3222 | 2928 | 41.42 | |||
5 | A | 3174 | 2883 | 32.17 | |||
6 | A | 3162 | 2873 | 33.77 | |||
7 | A | 3159 | 2870 | 25.10 | |||
8 | A | 1841 | 1672 | 28.97 | |||
9 | A | 1620 | 1472 | 2.22 | |||
10 | A | 1611 | 1464 | 2.55 | |||
11 | A | 1594 | 1448 | 8.96 | |||
12 | A | 1572 | 1429 | 6.74 | |||
13 | A | 1537 | 1397 | 1.24 | |||
14 | A | 1449 | 1316 | 3.37 | |||
15 | A | 1434 | 1303 | 5.17 | |||
16 | A | 1407 | 1279 | 44.67 | |||
17 | A | 1174 | 1067 | 3.56 | |||
18 | A | 1148 | 1043 | 1.22 | |||
19 | A | 1054 | 958 | 3.35 | |||
20 | A | 993 | 903 | 3.11 | |||
21 | A | 818 | 744 | 1.12 | |||
22 | A | 753 | 685 | 2.26 | |||
23 | A | 543 | 493 | 0.76 | |||
24 | A | 359 | 326 | 0.54 | |||
25 | A | 261 | 237 | 0.19 | |||
26 | A | 133 | 121 | 0.26 | |||
27 | A | 3236 | 2940 | 44.47 | |||
28 | A | 3207 | 2914 | 1.28 | |||
29 | A | 3190 | 2899 | 13.79 | |||
30 | A | 1610 | 1463 | 7.73 | |||
31 | A | 1373 | 1248 | 0.03 | |||
32 | A | 1294 | 1175 | 2.64 | |||
33 | A | 1135 | 1031 | 0.11 | |||
34 | A | 1126 | 1023 | 6.92 | |||
35 | A | 1076 | 978 | 54.94 | |||
36 | A | 997 | 906 | 0.96 | |||
37 | A | 846 | 769 | 2.48 | |||
38 | A | 606 | 551 | 13.94 | |||
39 | A | 255 | 231 | 0.12 | |||
40 | A | 151 | 137 | 0.54 | |||
41 | A | 75 | 69 | 0.18 | |||
42 | A | 41 | 38 | 2.04 |
A | B | C |
---|---|---|
0.33514 | 0.04218 | 0.03825 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -3.760 | -1.335 | 0.000 |
H2 | -2.710 | 0.161 | 0.000 |
C3 | -2.774 | -0.910 | 0.000 |
H4 | -1.851 | -2.754 | 0.000 |
C5 | -1.712 | -1.685 | 0.000 |
H6 | 0.217 | -1.695 | 0.872 |
H7 | 0.217 | -1.695 | -0.872 |
C8 | -0.268 | -1.271 | 0.000 |
S9 | 0.000 | 0.517 | 0.000 |
H10 | 2.169 | 0.022 | 0.877 |
H11 | 2.169 | 0.022 | -0.877 |
C12 | 1.810 | 0.546 | 0.000 |
H13 | 3.397 | 1.996 | 0.000 |
H14 | 1.971 | 2.517 | -0.877 |
H15 | 1.971 | 2.517 | 0.877 |
C16 | 2.314 | 1.983 | 0.000 |
H1 | H2 | C3 | H4 | C5 | H6 | H7 | C8 | S9 | H10 | H11 | C12 | H13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.8279 | 1.0736 | 2.3779 | 2.0774 | 4.0872 | 4.0872 | 3.4922 | 4.1914 | 6.1452 | 6.1452 | 5.8788 | 7.8946 | 6.9608 | 6.9608 | 6.9212 | H2 | 1.8279 | 1.0733 | 3.0389 | 2.0989 | 3.5742 | 3.5742 | 2.8309 | 2.7336 | 4.9595 | 4.9595 | 4.5364 | 6.3774 | 5.3135 | 5.3135 | 5.3444 | C3 | 1.0736 | 1.0733 | 2.0616 | 1.3145 | 3.2128 | 3.2128 | 2.5315 | 3.1196 | 5.1061 | 5.1061 | 4.8095 | 6.8215 | 5.9186 | 5.9186 | 5.8531 | H4 | 2.3779 | 3.0389 | 2.0616 | 1.0777 | 2.4819 | 2.4819 | 2.1693 | 3.7582 | 4.9637 | 4.9637 | 4.9288 | 7.0788 | 6.5699 | 6.5699 | 6.3078 | C5 | 2.0774 | 2.0989 | 1.3145 | 1.0777 | 2.1172 | 2.1172 | 1.5022 | 2.7893 | 4.3298 | 4.3298 | 4.1692 | 6.2975 | 5.6564 | 5.6564 | 5.4467 | H6 | 4.0872 | 3.5742 | 3.2128 | 2.4819 | 2.1172 | 1.7446 | 1.0846 | 2.3873 | 2.5998 | 3.1332 | 2.8844 | 4.9496 | 4.8868 | 4.5628 | 4.3228 | H7 | 4.0872 | 3.5742 | 3.2128 | 2.4819 | 2.1172 | 1.7446 | 1.0846 | 2.3873 | 3.1332 | 2.5998 | 2.8844 | 4.9496 | 4.5628 | 4.8868 | 4.3228 | C8 | 3.4922 | 2.8309 | 2.5315 | 2.1693 | 1.5022 | 1.0846 | 1.0846 | 1.8074 | 2.8949 | 2.8949 | 2.7602 | 4.9100 | 4.4869 | 4.4869 | 4.1540 | S9 | 4.1914 | 2.7336 | 3.1196 | 3.7582 | 2.7893 | 2.3873 | 2.3873 | 1.8074 | 2.3912 | 2.3912 | 1.8098 | 3.7054 | 2.9421 | 2.9421 | 2.7394 | H10 | 6.1452 | 4.9595 | 5.1061 | 4.9637 | 4.3298 | 2.5998 | 3.1332 | 2.8949 | 2.3912 | 1.7531 | 1.0827 | 2.4846 | 3.0566 | 2.5033 | 2.1531 | H11 | 6.1452 | 4.9595 | 5.1061 | 4.9637 | 4.3298 | 3.1332 | 2.5998 | 2.8949 | 2.3912 | 1.7531 | 1.0827 | 2.4846 | 2.5033 | 3.0566 | 2.1531 | C12 | 5.8788 | 4.5364 | 4.8095 | 4.9288 | 4.1692 | 2.8844 | 2.8844 | 2.7602 | 1.8098 | 1.0827 | 1.0827 | 2.1501 | 2.1637 | 2.1637 | 1.5230 | H13 | 7.8946 | 6.3774 | 6.8215 | 7.0788 | 6.2975 | 4.9496 | 4.9496 | 4.9100 | 3.7054 | 2.4846 | 2.4846 | 2.1501 | 1.7543 | 1.7543 | 1.0837 | H14 | 6.9608 | 5.3135 | 5.9186 | 6.5699 | 5.6564 | 4.8868 | 4.5628 | 4.4869 | 2.9421 | 3.0566 | 2.5033 | 2.1637 | 1.7543 | 1.7546 | 1.0830 | H15 | 6.9608 | 5.3135 | 5.9186 | 6.5699 | 5.6564 | 4.5628 | 4.8868 | 4.4869 | 2.9421 | 2.5033 | 3.0566 | 2.1637 | 1.7543 | 1.7546 | 1.0830 | C16 | 6.9212 | 5.3444 | 5.8531 | 6.3078 | 5.4467 | 4.3228 | 4.3228 | 4.1540 | 2.7394 | 2.1531 | 2.1531 | 1.5230 | 1.0837 | 1.0830 | 1.0830 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 116.729 | H1 | C3 | C5 | 120.551 | |
H2 | C3 | C5 | 122.721 | C3 | C5 | H4 | 118.702 | |
C3 | C5 | C8 | 127.861 | H4 | C5 | C8 | 113.438 | |
C5 | C8 | H6 | 108.790 | C5 | C8 | H7 | 108.790 | |
C5 | C8 | S9 | 114.556 | H6 | C8 | H7 | 107.081 | |
H6 | C8 | S9 | 108.685 | H7 | C8 | S9 | 108.685 | |
C8 | S9 | C12 | 99.471 | S9 | C12 | H10 | 108.908 | |
S9 | C12 | H11 | 108.908 | S9 | C12 | C16 | 110.262 | |
H10 | C12 | H11 | 108.116 | H10 | C12 | C16 | 110.298 | |
H11 | C12 | C16 | 110.298 | C12 | C16 | H13 | 109.996 | |
C12 | C16 | H14 | 111.134 | C12 | C16 | H15 | 111.134 | |
H13 | C16 | H14 | 108.129 | H13 | C16 | H15 | 108.129 | |
H14 | C16 | H15 | 108.211 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.128 | |||
2 | H | 0.126 | |||
3 | C | -0.162 | |||
4 | H | 0.107 | |||
5 | C | -0.178 | |||
6 | H | 0.139 | |||
7 | H | 0.139 | |||
8 | C | -0.015 | |||
9 | S | -0.445 | |||
10 | H | 0.139 | |||
11 | H | 0.139 | |||
12 | C | -0.092 | |||
13 | H | 0.123 | |||
14 | H | 0.147 | |||
15 | H | 0.147 | |||
16 | C | -0.442 |
x | y | z | Total | |
---|---|---|---|---|
1.492 | -1.190 | 0.000 | 1.908 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 14.447 | 1.281 | 0.000 |
y | 1.281 | 12.149 | 0.000 |
z | 0.000 | 0.000 | 9.204 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |