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 | -631.815029 |
Energy at 298.15K | -631.826607 |
HF Energy | -631.815029 |
Nuclear repulsion energy | 331.477439 |
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 | 3151 | 3014 | 13.80 | |||
2 | A | 3147 | 3010 | 11.65 | |||
3 | A | 3140 | 3004 | 19.31 | |||
4 | A | 3135 | 2999 | 25.55 | |||
5 | A | 3130 | 2994 | 3.99 | |||
6 | A | 3124 | 2988 | 6.68 | |||
7 | A | 3088 | 2954 | 5.38 | |||
8 | A | 3084 | 2950 | 14.09 | |||
9 | A | 3060 | 2927 | 20.90 | |||
10 | A | 3055 | 2922 | 18.92 | |||
11 | A | 1517 | 1451 | 9.69 | |||
12 | A | 1511 | 1445 | 1.35 | |||
13 | A | 1508 | 1443 | 5.80 | |||
14 | A | 1498 | 1433 | 13.35 | |||
15 | A | 1481 | 1417 | 12.37 | |||
16 | A | 1467 | 1403 | 6.91 | |||
17 | A | 1420 | 1358 | 8.89 | |||
18 | A | 1415 | 1354 | 7.46 | |||
19 | A | 1326 | 1268 | 0.84 | |||
20 | A | 1303 | 1246 | 2.39 | |||
21 | A | 1270 | 1214 | 1.74 | |||
22 | A | 1261 | 1207 | 0.34 | |||
23 | A | 1101 | 1053 | 6.42 | |||
24 | A | 1090 | 1043 | 105.09 | |||
25 | A | 1076 | 1029 | 20.28 | |||
26 | A | 1068 | 1021 | 11.37 | |||
27 | A | 1035 | 990 | 4.58 | |||
28 | A | 999 | 955 | 2.22 | |||
29 | A | 985 | 942 | 7.38 | |||
30 | A | 806 | 771 | 9.69 | |||
31 | A | 771 | 738 | 10.14 | |||
32 | A | 688 | 658 | 19.25 | |||
33 | A | 608 | 582 | 7.02 | |||
34 | A | 479 | 458 | 6.81 | |||
35 | A | 378 | 361 | 1.66 | |||
36 | A | 322 | 308 | 3.64 | |||
37 | A | 309 | 296 | 2.81 | |||
38 | A | 249 | 238 | 2.88 | |||
39 | A | 224 | 214 | 6.43 | |||
40 | A | 197 | 189 | 3.69 | |||
41 | A | 125 | 119 | 2.15 | |||
42 | A | 76 | 73 | 0.08 |
A | B | C |
---|---|---|
0.11125 | 0.08342 | 0.05956 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.596 | 1.366 | 0.560 |
H2 | 2.336 | 2.132 | 0.319 |
H3 | 0.856 | 1.816 | 1.225 |
H4 | 2.094 | 0.553 | 1.093 |
C5 | -2.265 | 0.754 | -0.075 |
H6 | -2.596 | 0.370 | -1.044 |
H7 | -3.152 | 0.895 | 0.545 |
H8 | -1.816 | 1.737 | -0.231 |
C9 | -1.305 | -0.210 | 0.607 |
H10 | -1.805 | -1.147 | 0.864 |
H11 | -0.874 | 0.189 | 1.526 |
C12 | 0.966 | 0.823 | -0.713 |
H13 | 0.278 | 1.519 | -1.195 |
S14 | 0.077 | -0.765 | -0.459 |
O15 | 0.969 | -1.598 | 0.426 |
H16 | 1.737 | 0.565 | -1.443 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | S14 | O15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0919 | 1.0919 | 1.0923 | 3.9600 | 4.5974 | 4.7710 | 3.5220 | 3.3015 | 4.2392 | 2.9019 | 1.5201 | 2.2000 | 2.8081 | 3.0322 | 2.1611 | H2 | 1.0919 | 1.7636 | 1.7750 | 4.8185 | 5.4116 | 5.6298 | 4.2067 | 4.3385 | 5.3095 | 3.9417 | 2.1574 | 2.6274 | 3.7551 | 3.9739 | 2.4325 | H3 | 1.0919 | 1.7636 | 1.7730 | 3.5437 | 4.3768 | 4.1682 | 3.0444 | 3.0258 | 3.9982 | 2.3938 | 2.1804 | 2.5061 | 3.1784 | 3.5072 | 3.0752 | H4 | 1.0923 | 1.7750 | 1.7730 | 4.5168 | 5.1570 | 5.2854 | 4.2946 | 3.5170 | 4.2594 | 3.0218 | 2.1457 | 3.0767 | 2.8656 | 2.5171 | 2.5601 | C5 | 3.9600 | 4.8185 | 3.5437 | 4.5168 | 1.0933 | 1.0919 | 1.0918 | 1.5221 | 2.1690 | 2.1948 | 3.2941 | 2.8816 | 2.8173 | 4.0293 | 4.2333 | H6 | 4.5974 | 5.4116 | 4.3768 | 5.1570 | 1.0933 | 1.7636 | 1.7714 | 2.1748 | 2.5621 | 3.0989 | 3.6064 | 3.0989 | 2.9625 | 4.3290 | 4.3561 | H7 | 4.7710 | 5.6298 | 4.1682 | 5.2854 | 1.0919 | 1.7636 | 1.7594 | 2.1537 | 2.4666 | 2.5784 | 4.3068 | 3.8962 | 3.7669 | 4.8173 | 5.2882 | H8 | 3.5220 | 4.2067 | 3.0444 | 4.2946 | 1.0918 | 1.7714 | 1.7594 | 2.1809 | 3.0844 | 2.5242 | 2.9683 | 2.3154 | 3.1459 | 4.3940 | 3.9330 | C9 | 3.3015 | 4.3385 | 3.0258 | 3.5170 | 1.5221 | 2.1748 | 2.1537 | 2.1809 | 1.0921 | 1.0909 | 2.8226 | 2.9569 | 1.8307 | 2.6692 | 3.7490 | H10 | 4.2392 | 5.3095 | 3.9982 | 4.2594 | 2.1690 | 2.5621 | 2.4666 | 3.0844 | 1.0921 | 1.7575 | 3.7476 | 3.9603 | 2.3314 | 2.8438 | 4.5603 | H11 | 2.9019 | 3.9417 | 2.3938 | 3.0218 | 2.1948 | 3.0989 | 2.5784 | 2.5242 | 1.0909 | 1.7575 | 2.9672 | 3.2408 | 2.3989 | 2.7926 | 3.9719 | C12 | 1.5201 | 2.1574 | 2.1804 | 2.1457 | 3.2941 | 3.6064 | 4.3068 | 2.9683 | 2.8226 | 3.7476 | 2.9672 | 1.0918 | 1.8379 | 2.6752 | 1.0923 | H13 | 2.2000 | 2.6274 | 2.5061 | 3.0767 | 2.8816 | 3.0989 | 3.8962 | 2.3154 | 2.9569 | 3.9603 | 3.2408 | 1.0918 | 2.4088 | 3.5809 | 1.7614 | S14 | 2.8081 | 3.7551 | 3.1784 | 2.8656 | 2.8173 | 2.9625 | 3.7669 | 3.1459 | 1.8307 | 2.3314 | 2.3989 | 1.8379 | 2.4088 | 1.5070 | 2.3441 | O15 | 3.0322 | 3.9739 | 3.5072 | 2.5171 | 4.0293 | 4.3290 | 4.8173 | 4.3940 | 2.6692 | 2.8438 | 2.7926 | 2.6752 | 3.5809 | 1.5070 | 2.9599 | H16 | 2.1611 | 2.4325 | 3.0752 | 2.5601 | 4.2333 | 4.3561 | 5.2882 | 3.9330 | 3.7490 | 4.5603 | 3.9719 | 1.0923 | 1.7614 | 2.3441 | 2.9599 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C12 | H13 | 113.761 | C1 | C12 | S14 | 113.157 | |
C1 | C12 | H16 | 110.563 | H2 | C1 | H3 | 107.728 | |
H2 | C1 | H4 | 108.710 | H2 | C1 | C12 | 110.292 | |
H3 | C1 | H4 | 108.538 | H3 | C1 | C12 | 112.143 | |
H4 | C1 | C12 | 109.349 | C5 | C9 | H10 | 111.069 | |
C5 | C9 | H11 | 113.238 | C5 | C9 | S14 | 114.023 | |
H6 | C5 | H7 | 107.615 | H6 | C5 | H8 | 108.323 | |
H6 | C5 | C9 | 111.456 | H7 | C5 | H8 | 107.356 | |
H7 | C5 | C9 | 109.861 | H8 | C5 | C9 | 112.045 | |
C9 | S14 | C12 | 100.600 | C9 | S14 | O15 | 105.796 | |
H10 | C9 | H11 | 107.238 | H10 | C9 | S14 | 102.879 | |
H11 | C9 | S14 | 107.684 | C12 | S14 | O15 | 105.798 | |
H13 | C12 | S14 | 107.888 | H13 | C12 | H16 | 107.508 | |
S14 | C12 | H16 | 103.306 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.334 | |||
2 | H | 0.134 | |||
3 | H | 0.118 | |||
4 | H | 0.163 | |||
5 | C | -0.340 | |||
6 | H | 0.137 | |||
7 | H | 0.140 | |||
8 | H | 0.127 | |||
9 | C | -0.442 | |||
10 | H | 0.178 | |||
11 | H | 0.173 | |||
12 | C | -0.452 | |||
13 | H | 0.158 | |||
14 | S | 0.656 | |||
15 | O | -0.595 | |||
16 | H | 0.179 |
x | y | z | Total | |
---|---|---|---|---|
-2.497 | 3.423 | -1.051 | 4.365 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.038 | 0.091 | -0.226 |
y | 0.091 | 10.108 | -0.207 |
z | -0.226 | -0.207 | 8.836 |
<r2> | 219.781 |
---|---|
(<r2>)1/2 | 14.825 |