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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -233.581313 |
Energy at 298.15K | -233.592446 |
HF Energy | -233.241663 |
Nuclear repulsion energy | 185.370631 |
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' | 3845 | 3689 | 31.03 | |||
2 | A' | 3117 | 2990 | 36.37 | |||
3 | A' | 3050 | 2926 | 57.52 | |||
4 | A' | 3047 | 2923 | 17.39 | |||
5 | A' | 3033 | 2910 | 22.00 | |||
6 | A' | 3006 | 2884 | 45.25 | |||
7 | A' | 1539 | 1476 | 3.01 | |||
8 | A' | 1523 | 1462 | 5.74 | |||
9 | A' | 1510 | 1449 | 0.63 | |||
10 | A' | 1504 | 1443 | 0.16 | |||
11 | A' | 1459 | 1400 | 6.59 | |||
12 | A' | 1424 | 1367 | 2.44 | |||
13 | A' | 1403 | 1346 | 2.32 | |||
14 | A' | 1323 | 1269 | 13.70 | |||
15 | A' | 1251 | 1200 | 36.39 | |||
16 | A' | 1124 | 1078 | 0.45 | |||
17 | A' | 1074 | 1031 | 0.40 | |||
18 | A' | 1061 | 1018 | 103.31 | |||
19 | A' | 1009 | 968 | 2.00 | |||
20 | A' | 916 | 878 | 12.70 | |||
21 | A' | 441 | 423 | 13.02 | |||
22 | A' | 397 | 381 | 0.09 | |||
23 | A' | 185 | 178 | 2.34 | |||
24 | A" | 3113 | 2987 | 60.11 | |||
25 | A" | 3092 | 2966 | 34.58 | |||
26 | A" | 3057 | 2933 | 3.60 | |||
27 | A" | 3034 | 2911 | 29.62 | |||
28 | A" | 1516 | 1454 | 6.98 | |||
29 | A" | 1341 | 1287 | 0.01 | |||
30 | A" | 1330 | 1276 | 0.79 | |||
31 | A" | 1262 | 1211 | 0.10 | |||
32 | A" | 1197 | 1148 | 1.22 | |||
33 | A" | 964 | 925 | 0.01 | |||
34 | A" | 818 | 785 | 0.69 | |||
35 | A" | 744 | 714 | 1.81 | |||
36 | A" | 265 | 254 | 102.67 | |||
37 | A" | 244 | 234 | 4.06 | |||
38 | A" | 113 | 108 | 1.26 | |||
39 | A" | 104 | 100 | 6.02 |
A | B | C |
---|---|---|
0.63082 | 0.06621 | 0.06269 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.343 | -0.356 | 0.000 |
C2 | 0.000 | 0.340 | 0.000 |
C3 | -1.170 | -0.637 | 0.000 |
C4 | -2.522 | 0.067 | 0.000 |
O5 | 2.364 | 0.642 | 0.000 |
H6 | 1.433 | -0.993 | 0.885 |
H7 | 1.433 | -0.993 | -0.885 |
H8 | -0.056 | 0.989 | 0.876 |
H9 | -0.056 | 0.989 | -0.876 |
H10 | -1.099 | -1.288 | 0.874 |
H11 | -1.099 | -1.288 | -0.874 |
H12 | -3.343 | -0.648 | 0.000 |
H13 | -2.631 | 0.701 | 0.879 |
H14 | -2.631 | 0.701 | -0.879 |
H15 | 3.222 | 0.210 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5128 | 2.5288 | 3.8881 | 1.4275 | 1.0941 | 1.0941 | 2.1288 | 2.1288 | 2.7569 | 2.7569 | 4.6953 | 4.2053 | 4.2053 | 1.9616 | C2 | 1.5128 | 1.5241 | 2.5365 | 2.3837 | 2.1482 | 2.1482 | 1.0914 | 1.0914 | 2.1502 | 2.1502 | 3.4859 | 2.7975 | 2.7975 | 3.2243 | C3 | 2.5288 | 1.5241 | 1.5240 | 3.7584 | 2.7723 | 2.7723 | 2.1565 | 2.1565 | 1.0922 | 1.0922 | 2.1731 | 2.1674 | 2.1674 | 4.4723 | C4 | 3.8881 | 2.5365 | 1.5240 | 4.9199 | 4.1891 | 4.1891 | 2.7747 | 2.7747 | 2.1499 | 2.1499 | 1.0888 | 1.0896 | 1.0896 | 5.7452 | O5 | 1.4275 | 2.3837 | 3.7584 | 4.9199 | 2.0791 | 2.0791 | 2.5971 | 2.5971 | 4.0604 | 4.0604 | 5.8513 | 5.0727 | 5.0727 | 0.9600 | H6 | 1.0941 | 2.1482 | 2.7723 | 4.1891 | 2.0791 | 1.7692 | 2.4788 | 3.0404 | 2.5499 | 3.0975 | 4.8696 | 4.4032 | 4.7434 | 2.3297 | H7 | 1.0941 | 2.1482 | 2.7723 | 4.1891 | 2.0791 | 1.7692 | 3.0404 | 2.4788 | 3.0975 | 2.5499 | 4.8696 | 4.7434 | 4.4032 | 2.3297 | H8 | 2.1288 | 1.0914 | 2.1565 | 2.7747 | 2.5971 | 2.4788 | 3.0404 | 1.7521 | 2.5045 | 3.0553 | 3.7752 | 2.5915 | 3.1301 | 3.4807 | H9 | 2.1288 | 1.0914 | 2.1565 | 2.7747 | 2.5971 | 3.0404 | 2.4788 | 1.7521 | 3.0553 | 2.5045 | 3.7752 | 3.1301 | 2.5915 | 3.4807 | H10 | 2.7569 | 2.1502 | 1.0922 | 2.1499 | 4.0604 | 2.5499 | 3.0975 | 2.5045 | 3.0553 | 1.7481 | 2.4911 | 2.5100 | 3.0619 | 4.6561 | H11 | 2.7569 | 2.1502 | 1.0922 | 2.1499 | 4.0604 | 3.0975 | 2.5499 | 3.0553 | 2.5045 | 1.7481 | 2.4911 | 3.0619 | 2.5100 | 4.6561 | H12 | 4.6953 | 3.4859 | 2.1731 | 1.0888 | 5.8513 | 4.8696 | 4.8696 | 3.7752 | 3.7752 | 2.4911 | 2.4911 | 1.7606 | 1.7606 | 6.6203 | H13 | 4.2053 | 2.7975 | 2.1674 | 1.0896 | 5.0727 | 4.4032 | 4.7434 | 2.5915 | 3.1301 | 2.5100 | 3.0619 | 1.7606 | 1.7590 | 5.9388 | H14 | 4.2053 | 2.7975 | 2.1674 | 1.0896 | 5.0727 | 4.7434 | 4.4032 | 3.1301 | 2.5915 | 3.0619 | 2.5100 | 1.7606 | 1.7590 | 5.9388 | H15 | 1.9616 | 3.2243 | 4.4723 | 5.7452 | 0.9600 | 2.3297 | 2.3297 | 3.4807 | 3.4807 | 4.6561 | 4.6561 | 6.6203 | 5.9388 | 5.9388 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.750 | C1 | C2 | H8 | 108.576 | |
C1 | C2 | H9 | 108.576 | C1 | O5 | H15 | 108.916 | |
C2 | C1 | O5 | 108.288 | C2 | C1 | H6 | 109.941 | |
C2 | C1 | H7 | 109.941 | C2 | C3 | C4 | 112.643 | |
C2 | C3 | H10 | 109.435 | C2 | C3 | H11 | 109.435 | |
C3 | C2 | H8 | 109.983 | C3 | C2 | H9 | 109.983 | |
C3 | C4 | H12 | 111.461 | C3 | C4 | H13 | 110.950 | |
C3 | C4 | H14 | 110.950 | C4 | C3 | H10 | 109.410 | |
C4 | C3 | H11 | 109.410 | O5 | C1 | H6 | 110.383 | |
O5 | C1 | H7 | 110.383 | H6 | C1 | H7 | 107.906 | |
H8 | C2 | H9 | 106.779 | H10 | C3 | H11 | 106.309 | |
H12 | C4 | H13 | 107.842 | H12 | C4 | H14 | 107.842 | |
H13 | C4 | H14 | 107.633 |