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 | -265.802012 |
Energy at 298.15K | -265.809223 |
HF Energy | -265.337175 |
Nuclear repulsion energy | 175.727166 |
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' | 3211 | 2991 | 19.16 | |||
2 | A' | 3181 | 2963 | 56.96 | |||
3 | A' | 3159 | 2943 | 12.21 | |||
4 | A' | 3143 | 2928 | 11.75 | |||
5 | A' | 1815 | 1691 | 213.14 | |||
6 | A' | 1638 | 1526 | 8.34 | |||
7 | A' | 1620 | 1509 | 4.87 | |||
8 | A' | 1524 | 1420 | 9.84 | |||
9 | A' | 1480 | 1379 | 6.80 | |||
10 | A' | 1478 | 1377 | 9.10 | |||
11 | A' | 1241 | 1157 | 434.48 | |||
12 | A' | 1190 | 1109 | 12.97 | |||
13 | A' | 1050 | 978 | 6.13 | |||
14 | A' | 880 | 820 | 11.10 | |||
15 | A' | 814 | 758 | 5.76 | |||
16 | A' | 379 | 353 | 8.72 | |||
17 | A' | 223 | 208 | 7.95 | |||
18 | A" | 3225 | 3005 | 31.76 | |||
19 | A" | 3195 | 2977 | 7.43 | |||
20 | A" | 1607 | 1497 | 5.50 | |||
21 | A" | 1369 | 1275 | 0.02 | |||
22 | A" | 1250 | 1164 | 7.04 | |||
23 | A" | 1102 | 1027 | 0.46 | |||
24 | A" | 874 | 815 | 0.79 | |||
25 | A" | 330 | 307 | 31.35 | |||
26 | A" | 240 | 223 | 4.24 | |||
27 | A" | 53 | 50 | 0.21 |
A | B | C |
---|---|---|
0.58458 | 0.09450 | 0.08390 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.200 | -0.247 | 0.000 |
C2 | -0.713 | -0.596 | 0.000 |
O3 | 0.000 | 0.698 | 0.000 |
C4 | 1.362 | 0.634 | 0.000 |
O5 | 2.008 | -0.396 | 0.000 |
H6 | -2.801 | -1.158 | 0.000 |
H7 | -2.441 | 0.340 | 0.885 |
H8 | -2.441 | 0.340 | -0.885 |
H9 | -0.423 | -1.164 | -0.883 |
H10 | -0.423 | -1.164 | 0.883 |
H11 | 1.771 | 1.642 | 0.000 |
C1 | C2 | O3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5274 | 2.3944 | 3.6695 | 4.2106 | 1.0911 | 1.0895 | 1.0895 | 2.1861 | 2.1861 | 4.3977 | C2 | 1.5274 | 1.4776 | 2.4126 | 2.7284 | 2.1621 | 2.1559 | 2.1559 | 1.0895 | 1.0895 | 3.3440 | O3 | 2.3944 | 1.4776 | 1.3636 | 2.2866 | 3.3599 | 2.6214 | 2.6214 | 2.1041 | 2.1041 | 2.0072 | C4 | 3.6695 | 2.4126 | 1.3636 | 1.2160 | 4.5324 | 3.9162 | 3.9162 | 2.6837 | 2.6837 | 1.0877 | O5 | 4.2106 | 2.7284 | 2.2866 | 1.2160 | 4.8690 | 4.5959 | 4.5959 | 2.6983 | 2.6983 | 2.0518 | H6 | 1.0911 | 2.1621 | 3.3599 | 4.5324 | 4.8690 | 1.7769 | 1.7769 | 2.5367 | 2.5367 | 5.3614 | H7 | 1.0895 | 2.1559 | 2.6214 | 3.9162 | 4.5959 | 1.7769 | 1.7704 | 3.0766 | 2.5175 | 4.4971 | H8 | 1.0895 | 2.1559 | 2.6214 | 3.9162 | 4.5959 | 1.7769 | 1.7704 | 2.5175 | 3.0766 | 4.4971 | H9 | 2.1861 | 1.0895 | 2.1041 | 2.6837 | 2.6983 | 2.5367 | 3.0766 | 2.5175 | 1.7666 | 3.6704 | H10 | 2.1861 | 1.0895 | 2.1041 | 2.6837 | 2.6983 | 2.5367 | 2.5175 | 3.0766 | 1.7666 | 3.6704 | H11 | 4.3977 | 3.3440 | 2.0072 | 1.0877 | 2.0518 | 5.3614 | 4.4971 | 4.4971 | 3.6704 | 3.6704 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 105.638 | C1 | C2 | H9 | 112.230 | |
C1 | C2 | H10 | 112.230 | C2 | C1 | H6 | 110.209 | |
C2 | C1 | H7 | 109.813 | C2 | C1 | H8 | 109.813 | |
C2 | O3 | C4 | 116.181 | O3 | C2 | H9 | 109.160 | |
O3 | C2 | H10 | 109.160 | O3 | C4 | O5 | 124.757 | |
O3 | C4 | H11 | 109.421 | O5 | C4 | H11 | 125.822 | |
H6 | C1 | H7 | 109.152 | H6 | C1 | H8 | 109.152 | |
H7 | C1 | H8 | 108.675 | H9 | C2 | H10 | 108.338 |