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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -230.509022 |
Energy at 298.15K | -230.515840 |
HF Energy | -229.796815 |
Nuclear repulsion energy | 167.374735 |
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' | 3207 | 3010 | 24.16 | |||
2 | A' | 3180 | 2985 | 3.26 | |||
3 | A' | 3149 | 2956 | 19.58 | |||
4 | A' | 3128 | 2936 | 6.86 | |||
5 | A' | 1956 | 1836 | 244.42 | |||
6 | A' | 1563 | 1467 | 0.74 | |||
7 | A' | 1513 | 1421 | 1.11 | |||
8 | A' | 1292 | 1213 | 4.91 | |||
9 | A' | 1254 | 1177 | 0.14 | |||
10 | A' | 1139 | 1069 | 0.53 | |||
11 | A' | 1006 | 945 | 1.39 | |||
12 | A' | 881 | 827 | 0.49 | |||
13 | A' | 766 | 719 | 3.51 | |||
14 | A' | 696 | 653 | 2.24 | |||
15 | A' | 408 | 383 | 1.47 | |||
16 | A' | 55 | 52 | 3.83 | |||
17 | A" | 3185 | 2990 | 2.03 | |||
18 | A" | 3125 | 2933 | 10.85 | |||
19 | A" | 1502 | 1409 | 17.78 | |||
20 | A" | 1315 | 1235 | 9.17 | |||
21 | A" | 1264 | 1186 | 3.10 | |||
22 | A" | 1233 | 1157 | 3.02 | |||
23 | A" | 1146 | 1075 | 78.70 | |||
24 | A" | 985 | 925 | 0.14 | |||
25 | A" | 966 | 907 | 0.01 | |||
26 | A" | 681 | 639 | 0.00 | |||
27 | A" | 473 | 444 | 5.44 |
A | B | C |
---|---|---|
0.35971 | 0.16051 | 0.11895 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.325 | 1.846 | 0.000 |
C2 | -0.075 | 0.670 | 0.000 |
C3 | 0.116 | -0.372 | 1.109 |
C4 | 0.116 | -0.372 | -1.109 |
C5 | 0.116 | -1.465 | 0.000 |
H6 | -0.793 | -2.072 | 0.000 |
H7 | 0.981 | -2.131 | 0.000 |
H8 | 1.073 | -0.253 | 1.627 |
H9 | 1.073 | -0.253 | -1.627 |
H10 | -0.682 | -0.410 | 1.856 |
H11 | -0.682 | -0.410 | -1.856 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2025 | 2.5188 | 2.5188 | 3.3408 | 3.9460 | 4.1862 | 3.0013 | 3.0013 | 2.9429 | 2.9429 | C2 | 1.2025 | 1.5334 | 1.5334 | 2.1438 | 2.8340 | 2.9935 | 2.1950 | 2.1950 | 2.2310 | 2.2310 | C3 | 2.5188 | 1.5334 | 2.2173 | 1.5570 | 2.2233 | 2.2521 | 1.0953 | 2.9011 | 1.0938 | 3.0701 | C4 | 2.5188 | 1.5334 | 2.2173 | 1.5570 | 2.2233 | 2.2521 | 2.9011 | 1.0953 | 3.0701 | 1.0938 | C5 | 3.3408 | 2.1438 | 1.5570 | 1.5570 | 1.0923 | 1.0916 | 2.2438 | 2.2438 | 2.2793 | 2.2793 | H6 | 3.9460 | 2.8340 | 2.2233 | 2.2233 | 1.0923 | 1.7744 | 3.0721 | 3.0721 | 2.4937 | 2.4937 | H7 | 4.1862 | 2.9935 | 2.2521 | 2.2521 | 1.0916 | 1.7744 | 2.4869 | 2.4869 | 3.0287 | 3.0287 | H8 | 3.0013 | 2.1950 | 1.0953 | 2.9011 | 2.2438 | 3.0721 | 2.4869 | 3.2546 | 1.7771 | 3.9035 | H9 | 3.0013 | 2.1950 | 2.9011 | 1.0953 | 2.2438 | 3.0721 | 2.4869 | 3.2546 | 3.9035 | 1.7771 | H10 | 2.9429 | 2.2310 | 1.0938 | 3.0701 | 2.2793 | 2.4937 | 3.0287 | 1.7771 | 3.9035 | 3.7113 | H11 | 2.9429 | 2.2310 | 3.0701 | 1.0938 | 2.2793 | 2.4937 | 3.0287 | 3.9035 | 1.7771 | 3.7113 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 133.676 | O1 | C2 | C4 | 133.676 | |
C2 | C3 | C5 | 87.841 | C2 | C3 | H8 | 112.160 | |
C2 | C3 | H10 | 115.229 | C2 | C4 | C5 | 87.841 | |
C2 | C4 | H9 | 112.160 | C2 | C4 | H11 | 115.229 | |
C3 | C2 | C4 | 92.606 | C3 | C5 | C4 | 90.802 | |
C3 | C5 | H6 | 112.944 | C3 | C5 | H7 | 115.361 | |
C4 | C5 | H6 | 112.944 | C4 | C5 | H7 | 115.361 | |
C5 | C3 | H8 | 114.431 | C5 | C3 | H10 | 117.532 | |
C5 | C4 | H9 | 114.431 | C5 | C4 | H11 | 117.532 | |
H6 | C5 | H7 | 108.685 | H8 | C3 | H10 | 108.545 | |
H9 | C4 | H11 | 108.545 |