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 | -595.975217 |
Energy at 298.15K | -595.987878 |
Nuclear repulsion energy | 322.415091 |
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 | 3133 | 3039 | 8.42 | |||
2 | A | 3118 | 3025 | 28.17 | |||
3 | A | 3100 | 3007 | 33.10 | |||
4 | A | 3092 | 2999 | 34.21 | |||
5 | A | 3036 | 2945 | 24.66 | |||
6 | A | 3029 | 2938 | 37.89 | |||
7 | A | 3022 | 2932 | 24.74 | |||
8 | A | 1489 | 1444 | 7.15 | |||
9 | A | 1472 | 1428 | 8.03 | |||
10 | A | 1459 | 1415 | 2.56 | |||
11 | A | 1452 | 1409 | 7.18 | |||
12 | A | 1409 | 1367 | 1.87 | |||
13 | A | 1381 | 1340 | 5.41 | |||
14 | A | 1327 | 1287 | 3.30 | |||
15 | A | 1240 | 1202 | 1.42 | |||
16 | A | 1182 | 1146 | 47.19 | |||
17 | A | 1038 | 1007 | 2.31 | |||
18 | A | 957 | 928 | 7.09 | |||
19 | A | 939 | 911 | 0.78 | |||
20 | A | 815 | 791 | 0.53 | |||
21 | A | 713 | 692 | 0.62 | |||
22 | A | 572 | 555 | 4.24 | |||
23 | A | 420 | 407 | 0.03 | |||
24 | A | 361 | 350 | 0.70 | |||
25 | A | 315 | 306 | 0.01 | |||
26 | A | 277 | 269 | 0.02 | |||
27 | A | 217 | 211 | 0.32 | |||
28 | A | 3124 | 3031 | 8.88 | |||
29 | A | 3117 | 3023 | 31.93 | |||
30 | A | 3112 | 3019 | 4.74 | |||
31 | A | 3088 | 2995 | 2.75 | |||
32 | A | 3019 | 2928 | 18.77 | |||
33 | A | 1474 | 1430 | 2.42 | |||
34 | A | 1456 | 1413 | 1.96 | |||
35 | A | 1447 | 1404 | 2.60 | |||
36 | A | 1436 | 1393 | 4.06 | |||
37 | A | 1382 | 1340 | 6.37 | |||
38 | A | 1234 | 1197 | 5.27 | |||
39 | A | 1031 | 1000 | 0.04 | |||
40 | A | 958 | 929 | 1.62 | |||
41 | A | 954 | 925 | 1.30 | |||
42 | A | 930 | 902 | 0.13 | |||
43 | A | 401 | 389 | 0.41 | |||
44 | A | 302 | 293 | 0.68 | |||
45 | A | 272 | 264 | 0.18 | |||
46 | A | 224 | 217 | 0.06 | |||
47 | A | 167 | 162 | 0.85 | |||
48 | A | 50 | 49 | 1.50 |
A | B | C |
---|---|---|
0.12388 | 0.06932 | 0.06394 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -0.739 | -1.035 | 0.000 |
C2 | 0.000 | 0.691 | 0.000 |
C3 | -1.224 | 1.620 | 0.000 |
C4 | 0.723 | -2.131 | 0.000 |
H5 | 0.323 | -3.156 | 0.000 |
H6 | -0.894 | 2.673 | 0.000 |
C7 | 0.839 | 0.923 | 1.263 |
C8 | 0.839 | 0.923 | -1.263 |
H9 | 1.341 | -1.997 | 0.901 |
H10 | 1.341 | -1.997 | -0.901 |
H11 | 0.241 | 0.757 | -2.173 |
H12 | 0.241 | 0.757 | 2.173 |
H13 | 1.215 | 1.961 | 1.281 |
H14 | 1.215 | 1.961 | -1.281 |
H15 | 1.716 | 0.258 | 1.302 |
H16 | 1.716 | 0.258 | -1.302 |
H17 | -1.849 | 1.458 | -0.892 |
H18 | -1.849 | 1.458 | 0.892 |
S1 | C2 | C3 | C4 | H5 | H6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8776 | 2.6987 | 1.8276 | 2.3721 | 3.7105 | 2.8141 | 2.8141 | 2.4625 | 2.4625 | 2.9820 | 2.9820 | 3.7997 | 3.7997 | 3.0647 | 3.0647 | 2.8707 | 2.8707 | C2 | 1.8776 | 1.5363 | 2.9135 | 3.8606 | 2.1733 | 1.5342 | 1.5342 | 3.1368 | 3.1368 | 2.1870 | 2.1870 | 2.1751 | 2.1751 | 2.1971 | 2.1971 | 2.1911 | 2.1911 | C3 | 2.6987 | 1.5363 | 4.2263 | 5.0201 | 1.1031 | 2.5173 | 2.5173 | 4.5250 | 4.5250 | 2.7588 | 2.7588 | 2.7763 | 2.7763 | 3.4918 | 3.4918 | 1.1013 | 1.1013 | C4 | 1.8276 | 2.9135 | 4.2263 | 1.1001 | 5.0683 | 3.3071 | 3.3071 | 1.1005 | 1.1005 | 3.6462 | 3.6462 | 4.3162 | 4.3162 | 2.8960 | 2.8960 | 4.5046 | 4.5046 | H5 | 2.3721 | 3.8606 | 5.0201 | 1.1001 | 5.9539 | 4.3010 | 4.3010 | 1.7856 | 1.7856 | 4.4764 | 4.4764 | 5.3498 | 5.3498 | 3.9099 | 3.9099 | 5.1768 | 5.1768 | H6 | 3.7105 | 2.1733 | 1.1031 | 5.0683 | 5.9539 | 2.7673 | 2.7673 | 5.2548 | 5.2548 | 3.1106 | 3.1106 | 2.5680 | 2.5680 | 3.7861 | 3.7861 | 1.7843 | 1.7843 | C7 | 2.8141 | 1.5342 | 2.5173 | 3.3071 | 4.3010 | 2.7673 | 2.5269 | 2.9855 | 3.6699 | 3.4916 | 1.1006 | 1.1046 | 2.7738 | 1.1014 | 2.7916 | 3.4865 | 2.7651 | C8 | 2.8141 | 1.5342 | 2.5173 | 3.3071 | 4.3010 | 2.7673 | 2.5269 | 3.6699 | 2.9855 | 1.1006 | 3.4916 | 2.7738 | 1.1046 | 2.7916 | 1.1014 | 2.7651 | 3.4865 | H9 | 2.4625 | 3.1368 | 4.5250 | 1.1005 | 1.7856 | 5.2548 | 2.9855 | 3.6699 | 1.8025 | 4.2716 | 3.2271 | 3.9790 | 4.5222 | 2.3214 | 3.1753 | 5.0327 | 4.7023 | H10 | 2.4625 | 3.1368 | 4.5250 | 1.1005 | 1.7856 | 5.2548 | 3.6699 | 2.9855 | 1.8025 | 3.2271 | 4.2716 | 4.5222 | 3.9790 | 3.1753 | 2.3214 | 4.7023 | 5.0327 | H11 | 2.9820 | 2.1870 | 2.7588 | 3.6462 | 4.4764 | 3.1106 | 3.4916 | 1.1006 | 4.2716 | 3.2271 | 4.3453 | 3.7850 | 1.7872 | 3.8075 | 1.7838 | 2.5489 | 3.7752 | H12 | 2.9820 | 2.1870 | 2.7588 | 3.6462 | 4.4764 | 3.1106 | 1.1006 | 3.4916 | 3.2271 | 4.2716 | 4.3453 | 1.7872 | 3.7850 | 1.7838 | 3.8075 | 3.7752 | 2.5489 | H13 | 3.7997 | 2.1751 | 2.7763 | 4.3162 | 5.3498 | 2.5680 | 1.1046 | 2.7738 | 3.9790 | 4.5222 | 3.7850 | 1.7872 | 2.5620 | 1.7755 | 3.1343 | 3.7902 | 3.1294 | H14 | 3.7997 | 2.1751 | 2.7763 | 4.3162 | 5.3498 | 2.5680 | 2.7738 | 1.1046 | 4.5222 | 3.9790 | 1.7872 | 3.7850 | 2.5620 | 3.1343 | 1.7755 | 3.1294 | 3.7902 | H15 | 3.0647 | 2.1971 | 3.4918 | 2.8960 | 3.9099 | 3.7861 | 1.1014 | 2.7916 | 2.3214 | 3.1753 | 3.8075 | 1.7838 | 1.7755 | 3.1343 | 2.6040 | 4.3544 | 3.7832 | H16 | 3.0647 | 2.1971 | 3.4918 | 2.8960 | 3.9099 | 3.7861 | 2.7916 | 1.1014 | 3.1753 | 2.3214 | 1.7838 | 3.8075 | 3.1343 | 1.7755 | 2.6040 | 3.7832 | 4.3544 | H17 | 2.8707 | 2.1911 | 1.1013 | 4.5046 | 5.1768 | 1.7843 | 3.4865 | 2.7651 | 5.0327 | 4.7023 | 2.5489 | 3.7752 | 3.7902 | 3.1294 | 4.3544 | 3.7832 | 1.7848 | H18 | 2.8707 | 2.1911 | 1.1013 | 4.5046 | 5.1768 | 1.7843 | 2.7651 | 3.4865 | 4.7023 | 5.0327 | 3.7752 | 2.5489 | 3.1294 | 3.7902 | 3.7832 | 4.3544 | 1.7848 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 104.015 | S1 | C2 | C7 | 110.736 | |
S1 | C2 | C8 | 110.736 | S1 | C4 | H5 | 105.529 | |
S1 | C4 | H9 | 112.094 | S1 | C4 | H10 | 112.094 | |
C2 | S1 | C4 | 103.677 | C2 | C3 | H6 | 109.768 | |
C2 | C3 | H17 | 111.278 | C2 | C3 | H18 | 111.278 | |
C2 | C7 | H12 | 111.140 | C2 | C7 | H13 | 109.968 | |
C2 | C7 | H15 | 111.900 | C2 | C8 | H11 | 111.140 | |
C2 | C8 | H14 | 109.968 | C2 | C8 | H16 | 111.900 | |
C3 | C2 | C7 | 110.136 | C3 | C2 | C8 | 110.136 | |
H5 | C4 | H9 | 108.474 | H5 | C4 | H10 | 108.474 | |
H6 | C3 | H17 | 108.077 | H6 | C3 | H18 | 108.077 | |
C7 | C2 | C8 | 110.882 | H9 | C4 | H10 | 109.964 | |
H11 | C8 | H14 | 108.281 | H11 | C8 | H16 | 108.209 | |
H12 | C7 | H13 | 108.281 | H12 | C7 | H15 | 108.209 | |
H13 | C7 | H15 | 107.191 | H14 | C8 | H16 | 107.191 | |
H17 | C3 | H18 | 108.250 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.057 | |||
2 | C | -0.363 | |||
3 | C | 0.065 | |||
4 | C | -0.120 | |||
5 | H | 0.055 | |||
6 | H | 0.016 | |||
7 | C | 0.079 | |||
8 | C | 0.079 | |||
9 | H | 0.053 | |||
10 | H | 0.053 | |||
11 | H | 0.021 | |||
12 | H | 0.021 | |||
13 | H | 0.013 | |||
14 | H | 0.013 | |||
15 | H | 0.013 | |||
16 | H | 0.013 | |||
17 | H | 0.024 | |||
18 | H | 0.024 |
x | y | z | Total | |
---|---|---|---|---|
1.367 | 0.553 | 0.000 | 1.475 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.657 | -0.457 | 0.000 |
y | -0.457 | 13.115 | 0.000 |
z | 0.000 | 0.000 | 9.570 |
<r2> | 229.030 |
---|---|
(<r2>)1/2 | 15.134 |