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 trans | 1A' |
hartrees | |
---|---|
Energy at 0K | -52.119420 |
Energy at 298.15K | -52.126628 |
HF Energy | -51.363829 |
Nuclear repulsion energy | 98.913538 |
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' | 3178 | 3028 | 23.25 | |||
2 | A' | 3121 | 2974 | 53.25 | |||
3 | A' | 3106 | 2959 | 19.62 | |||
4 | A' | 3080 | 2934 | 16.81 | |||
5 | A' | 1746 | 1663 | 300.76 | |||
6 | A' | 1551 | 1478 | 7.90 | |||
7 | A' | 1534 | 1461 | 3.31 | |||
8 | A' | 1461 | 1392 | 21.96 | |||
9 | A' | 1413 | 1346 | 5.67 | |||
10 | A' | 1405 | 1339 | 3.11 | |||
11 | A' | 1219 | 1161 | 426.32 | |||
12 | A' | 1149 | 1095 | 5.47 | |||
13 | A' | 1048 | 998 | 16.78 | |||
14 | A' | 866 | 826 | 14.54 | |||
15 | A' | 777 | 741 | 2.26 | |||
16 | A' | 380 | 363 | 5.43 | |||
17 | A' | 232 | 221 | 6.93 | |||
18 | A" | 3194 | 3043 | 39.24 | |||
19 | A" | 3168 | 3018 | 5.16 | |||
20 | A" | 1525 | 1453 | 7.00 | |||
21 | A" | 1305 | 1244 | 0.83 | |||
22 | A" | 1201 | 1144 | 4.38 | |||
23 | A" | 1022 | 974 | 0.20 | |||
24 | A" | 817 | 779 | 0.18 | |||
25 | A" | 346 | 330 | 23.19 | |||
26 | A" | 248 | 236 | 3.16 | |||
27 | A" | 73 | 70 | 0.57 |
A | B | C |
---|---|---|
0.57859 | 0.09569 | 0.08474 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.191 | -0.245 | 0.000 |
C2 | -0.702 | -0.566 | 0.000 |
O3 | 0.000 | 0.717 | 0.000 |
C4 | 1.353 | 0.616 | 0.000 |
O5 | 1.992 | -0.427 | 0.000 |
H6 | -2.765 | -1.178 | 0.000 |
H7 | -2.459 | 0.332 | 0.889 |
H8 | -2.459 | 0.332 | -0.889 |
H9 | -0.398 | -1.129 | -0.888 |
H10 | -0.398 | -1.129 | 0.888 |
H11 | 1.789 | 1.625 | 0.000 |
C1 | C2 | O3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5235 | 2.3933 | 3.6476 | 4.1872 | 1.0951 | 1.0933 | 1.0933 | 2.1877 | 2.1877 | 4.3982 | C2 | 1.5235 | 1.4631 | 2.3712 | 2.6977 | 2.1517 | 2.1646 | 2.1646 | 1.0944 | 1.0944 | 3.3183 | O3 | 2.3933 | 1.4631 | 1.3568 | 2.2972 | 3.3522 | 2.6435 | 2.6435 | 2.0869 | 2.0869 | 2.0066 | C4 | 3.6476 | 2.3712 | 1.3568 | 1.2236 | 4.4921 | 3.9251 | 3.9251 | 2.6269 | 2.6269 | 1.0991 | O5 | 4.1872 | 2.6977 | 2.2972 | 1.2236 | 4.8160 | 4.6023 | 4.6023 | 2.6444 | 2.6444 | 2.0624 | H6 | 1.0951 | 2.1517 | 3.3522 | 4.4921 | 4.8160 | 1.7784 | 1.7784 | 2.5288 | 2.5288 | 5.3480 | H7 | 1.0933 | 2.1646 | 2.6435 | 3.9251 | 4.6023 | 1.7784 | 1.7785 | 3.0890 | 2.5264 | 4.5295 | H8 | 1.0933 | 2.1646 | 2.6435 | 3.9251 | 4.6023 | 1.7784 | 1.7785 | 2.5264 | 3.0890 | 4.5295 | H9 | 2.1877 | 1.0944 | 2.0869 | 2.6269 | 2.6444 | 2.5288 | 3.0890 | 2.5264 | 1.7763 | 3.6274 | H10 | 2.1877 | 1.0944 | 2.0869 | 2.6269 | 2.6444 | 2.5288 | 2.5264 | 3.0890 | 1.7763 | 3.6274 | H11 | 4.3982 | 3.3183 | 2.0066 | 1.0991 | 2.0624 | 5.3480 | 4.5295 | 4.5295 | 3.6274 | 3.6274 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 106.503 | C1 | C2 | H9 | 112.340 | |
C1 | C2 | H10 | 112.340 | C2 | C1 | H6 | 109.427 | |
C2 | C1 | H7 | 110.547 | C2 | C1 | H8 | 110.547 | |
C2 | O3 | C4 | 114.422 | O3 | C2 | H9 | 108.512 | |
O3 | C2 | H10 | 108.512 | O3 | C4 | O5 | 125.735 | |
O3 | C4 | H11 | 109.134 | O5 | C4 | H11 | 125.131 | |
H6 | C1 | H7 | 108.712 | H6 | C1 | H8 | 108.712 | |
H7 | C1 | H8 | 108.851 | H9 | C2 | H10 | 108.495 |
Electronic state