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 | -594.756852 |
Energy at 298.15K | -594.766810 |
HF Energy | -594.756852 |
Nuclear repulsion energy | 285.595500 |
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 | 3232 | 3119 | 19.98 | |||
2 | A | 3151 | 3041 | 3.54 | |||
3 | A | 3131 | 3021 | 21.06 | |||
4 | A | 3125 | 3015 | 28.98 | |||
5 | A | 3113 | 3004 | 25.74 | |||
6 | A | 3082 | 2974 | 7.32 | |||
7 | A | 3041 | 2934 | 28.53 | |||
8 | A | 3041 | 2934 | 16.62 | |||
9 | A | 3036 | 2930 | 26.70 | |||
10 | A | 3007 | 2901 | 28.04 | |||
11 | A | 1713 | 1653 | 21.68 | |||
12 | A | 1516 | 1463 | 1.13 | |||
13 | A | 1504 | 1452 | 5.63 | |||
14 | A | 1494 | 1442 | 3.30 | |||
15 | A | 1471 | 1419 | 8.13 | |||
16 | A | 1453 | 1403 | 6.47 | |||
17 | A | 1415 | 1366 | 0.80 | |||
18 | A | 1331 | 1285 | 5.45 | |||
19 | A | 1310 | 1264 | 7.20 | |||
20 | A | 1271 | 1227 | 51.43 | |||
21 | A | 1267 | 1223 | 0.00 | |||
22 | A | 1172 | 1131 | 1.68 | |||
23 | A | 1082 | 1044 | 2.47 | |||
24 | A | 1058 | 1021 | 2.07 | |||
25 | A | 1040 | 1003 | 0.09 | |||
26 | A | 1028 | 992 | 10.61 | |||
27 | A | 990 | 956 | 3.80 | |||
28 | A | 945 | 912 | 31.75 | |||
29 | A | 936 | 903 | 2.62 | |||
30 | A | 915 | 883 | 0.46 | |||
31 | A | 782 | 755 | 3.13 | |||
32 | A | 749 | 723 | 3.28 | |||
33 | A | 691 | 667 | 1.45 | |||
34 | A | 545 | 526 | 9.24 | |||
35 | A | 493 | 475 | 0.37 | |||
36 | A | 322 | 311 | 0.66 | |||
37 | A | 237 | 229 | 0.12 | |||
38 | A | 229 | 221 | 0.16 | |||
39 | A | 147 | 142 | 0.64 | |||
40 | A | 116 | 112 | 0.28 | |||
41 | A | 72 | 70 | 0.12 | |||
42 | A | 32 | 30 | 1.82 |
A | B | C |
---|---|---|
0.32474 | 0.04230 | 0.03823 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -3.852 | -1.032 | 0.000 |
H2 | -2.111 | -1.650 | 0.000 |
C3 | -2.791 | -0.803 | 0.000 |
H4 | -3.085 | 1.269 | -0.000 |
C5 | -2.360 | 0.455 | -0.000 |
H6 | -0.751 | 1.551 | -0.883 |
H7 | -0.751 | 1.551 | 0.883 |
C8 | -0.934 | 0.923 | -0.000 |
S9 | 0.278 | -0.441 | -0.000 |
H10 | 1.802 | 1.205 | -0.888 |
H11 | 1.802 | 1.205 | 0.888 |
C12 | 1.805 | 0.563 | 0.000 |
H13 | 3.943 | 0.245 | 0.000 |
H14 | 3.037 | -0.996 | 0.886 |
H15 | 3.038 | -0.996 | -0.886 |
C16 | 3.026 | -0.354 | 0.000 |
H1 | H2 | C3 | H4 | C5 | H6 | H7 | C8 | S9 | H10 | H11 | C12 | H13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.8470 | 1.0850 | 2.4258 | 2.1068 | 4.1306 | 4.1305 | 3.5126 | 4.1719 | 6.1441 | 6.1441 | 5.8773 | 7.8984 | 6.9460 | 6.9461 | 6.9113 | H2 | 1.8470 | 1.0859 | 3.0770 | 2.1197 | 3.5873 | 3.5872 | 2.8294 | 2.6771 | 4.9235 | 4.9235 | 4.4978 | 6.3432 | 5.2649 | 5.2649 | 5.2980 | C3 | 1.0850 | 1.0859 | 2.0931 | 1.3304 | 3.2372 | 3.2372 | 2.5359 | 3.0905 | 5.0903 | 5.0903 | 4.7949 | 6.8149 | 5.8987 | 5.8987 | 5.8347 | H4 | 2.4258 | 3.0770 | 2.0931 | 1.0899 | 2.5105 | 2.5105 | 2.1786 | 3.7730 | 4.9668 | 4.9668 | 4.9404 | 7.1018 | 6.5877 | 6.5877 | 6.3231 | C5 | 2.1068 | 2.1197 | 1.3304 | 1.0899 | 2.1366 | 2.1366 | 1.5009 | 2.7862 | 4.3204 | 4.3204 | 4.1662 | 6.3060 | 5.6588 | 5.6588 | 5.4466 | H6 | 4.1306 | 3.5873 | 3.2372 | 2.5105 | 2.1366 | 1.7651 | 1.0980 | 2.4099 | 2.5764 | 3.1260 | 2.8791 | 4.9517 | 4.8958 | 4.5651 | 4.3220 | H7 | 4.1305 | 3.5872 | 3.2372 | 2.5105 | 2.1366 | 1.7651 | 1.0980 | 2.4099 | 3.1259 | 2.5764 | 2.8791 | 4.9517 | 4.5651 | 4.8958 | 4.3220 | C8 | 3.5126 | 2.8294 | 2.5359 | 2.1786 | 1.5009 | 1.0980 | 1.0980 | 1.8252 | 2.8895 | 2.8895 | 2.7623 | 4.9235 | 4.4988 | 4.4988 | 4.1611 | S9 | 4.1719 | 2.6771 | 3.0905 | 3.7730 | 2.7862 | 2.4099 | 2.4099 | 1.8252 | 2.4120 | 2.4120 | 1.8277 | 3.7283 | 2.9507 | 2.9507 | 2.7495 | H10 | 6.1441 | 4.9235 | 5.0903 | 4.9668 | 4.3204 | 2.5764 | 3.1259 | 2.8895 | 2.4120 | 1.7754 | 1.0950 | 2.5086 | 3.0847 | 2.5235 | 2.1720 | H11 | 6.1441 | 4.9235 | 5.0903 | 4.9668 | 4.3204 | 3.1260 | 2.5764 | 2.8895 | 2.4120 | 1.7754 | 1.0950 | 2.5086 | 2.5235 | 3.0847 | 2.1720 | C12 | 5.8773 | 4.4978 | 4.7949 | 4.9404 | 4.1662 | 2.8791 | 2.8791 | 2.7623 | 1.8277 | 1.0950 | 1.0950 | 2.1613 | 2.1760 | 2.1760 | 1.5276 | H13 | 7.8984 | 6.3432 | 6.8149 | 7.1018 | 6.3060 | 4.9517 | 4.9517 | 4.9235 | 3.7283 | 2.5086 | 2.5086 | 2.1613 | 1.7732 | 1.7732 | 1.0950 | H14 | 6.9460 | 5.2649 | 5.8987 | 6.5877 | 5.6588 | 4.8958 | 4.5651 | 4.4988 | 2.9507 | 3.0847 | 2.5235 | 2.1760 | 1.7732 | 1.7726 | 1.0941 | H15 | 6.9461 | 5.2649 | 5.8987 | 6.5877 | 5.6588 | 4.5651 | 4.8958 | 4.4988 | 2.9507 | 2.5235 | 3.0847 | 2.1760 | 1.7732 | 1.7726 | 1.0941 | C16 | 6.9113 | 5.2980 | 5.8347 | 6.3231 | 5.4466 | 4.3220 | 4.3220 | 4.1611 | 2.7495 | 2.1720 | 2.1720 | 1.5276 | 1.0950 | 1.0941 | 1.0941 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 116.599 | H1 | C3 | C5 | 121.103 | |
H2 | C3 | C5 | 122.298 | C3 | C5 | H4 | 119.388 | |
C3 | C5 | C8 | 127.084 | H4 | C5 | C8 | 113.528 | |
C5 | C8 | H6 | 109.626 | C5 | C8 | H7 | 109.626 | |
C5 | C8 | S9 | 113.436 | H6 | C8 | H7 | 106.984 | |
H6 | C8 | S9 | 108.479 | H7 | C8 | S9 | 108.479 | |
C8 | S9 | C12 | 98.257 | S9 | C12 | H10 | 108.620 | |
S9 | C12 | H11 | 108.620 | S9 | C12 | C16 | 109.735 | |
H10 | C12 | H11 | 108.318 | H10 | C12 | C16 | 110.743 | |
H11 | C12 | C16 | 110.743 | C12 | C16 | H13 | 109.898 | |
C12 | C16 | H14 | 111.120 | C12 | C16 | H15 | 111.120 | |
H13 | C16 | H14 | 108.197 | H13 | C16 | H15 | 108.197 | |
H14 | C16 | H15 | 108.207 |