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 | -230.567492 |
Energy at 298.15K | -230.574372 |
HF Energy | -229.810793 |
Nuclear repulsion energy | 167.697642 |
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' | 3241 | 3044 | 21.15 | |||
2 | A' | 3217 | 3021 | 2.75 | |||
3 | A' | 3167 | 2975 | 22.81 | |||
4 | A' | 3145 | 2954 | 5.96 | |||
5 | A' | 1831 | 1719 | 254.13 | |||
6 | A' | 1543 | 1449 | 0.22 | |||
7 | A' | 1495 | 1405 | 2.99 | |||
8 | A' | 1271 | 1194 | 8.98 | |||
9 | A' | 1237 | 1162 | 1.61 | |||
10 | A' | 1119 | 1051 | 0.22 | |||
11 | A' | 1000 | 939 | 1.72 | |||
12 | A' | 892 | 838 | 0.94 | |||
13 | A' | 752 | 706 | 4.05 | |||
14 | A' | 687 | 646 | 2.29 | |||
15 | A' | 402 | 377 | 0.86 | |||
16 | A' | 103 | 96 | 3.81 | |||
17 | A" | 3222 | 3026 | 6.62 | |||
18 | A" | 3141 | 2950 | 10.95 | |||
19 | A" | 1480 | 1390 | 17.23 | |||
20 | A" | 1295 | 1217 | 5.29 | |||
21 | A" | 1253 | 1177 | 5.09 | |||
22 | A" | 1201 | 1128 | 1.78 | |||
23 | A" | 1118 | 1050 | 63.03 | |||
24 | A" | 959 | 900 | 0.41 | |||
25 | A" | 949 | 892 | 0.00 | |||
26 | A" | 677 | 636 | 0.12 | |||
27 | A" | 465 | 437 | 4.20 |
A | B | C |
---|---|---|
0.35837 | 0.16101 | 0.12052 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.242 | 1.859 | 0.000 |
C2 | 0.000 | 0.667 | 0.000 |
C3 | 0.144 | -0.384 | 1.101 |
C4 | 0.144 | -0.384 | -1.101 |
C5 | -0.082 | -1.454 | 0.000 |
H6 | -1.103 | -1.827 | 0.000 |
H7 | 0.606 | -2.295 | 0.000 |
H8 | 1.161 | -0.392 | 1.496 |
H9 | 1.161 | -0.392 | -1.496 |
H10 | -0.562 | -0.320 | 1.927 |
H11 | -0.562 | -0.320 | -1.927 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2164 | 2.5280 | 2.5280 | 3.3163 | 3.7846 | 4.2394 | 3.0452 | 3.0452 | 2.9263 | 2.9263 | C2 | 1.2164 | 1.5287 | 1.5287 | 2.1219 | 2.7265 | 3.0229 | 2.1696 | 2.1696 | 2.2368 | 2.2368 | C3 | 2.5280 | 1.5287 | 2.2026 | 1.5519 | 2.2024 | 2.2536 | 1.0910 | 2.7897 | 1.0883 | 3.1102 | C4 | 2.5280 | 1.5287 | 2.2026 | 1.5519 | 2.2024 | 2.2536 | 2.7897 | 1.0910 | 3.1102 | 1.0883 | C5 | 3.3163 | 2.1219 | 1.5519 | 1.5519 | 1.0877 | 1.0865 | 2.2160 | 2.2160 | 2.2868 | 2.2868 | H6 | 3.7846 | 2.7265 | 2.2024 | 2.2024 | 1.0877 | 1.7723 | 3.0700 | 3.0700 | 2.5052 | 2.5052 | H7 | 4.2394 | 3.0229 | 2.2536 | 2.2536 | 1.0865 | 1.7723 | 2.4838 | 2.4838 | 2.9963 | 2.9963 | H8 | 3.0452 | 2.1696 | 1.0910 | 2.7897 | 2.2160 | 3.0700 | 2.4838 | 2.9928 | 1.7774 | 3.8332 | H9 | 3.0452 | 2.1696 | 2.7897 | 1.0910 | 2.2160 | 3.0700 | 2.4838 | 2.9928 | 3.8332 | 1.7774 | H10 | 2.9263 | 2.2368 | 1.0883 | 3.1102 | 2.2868 | 2.5052 | 2.9963 | 1.7774 | 3.8332 | 3.8541 | H11 | 2.9263 | 2.2368 | 3.1102 | 1.0883 | 2.2868 | 2.5052 | 2.9963 | 3.8332 | 1.7774 | 3.8541 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 133.798 | O1 | C2 | C4 | 133.798 | |
C2 | C3 | C5 | 87.065 | C2 | C3 | H8 | 110.716 | |
C2 | C3 | H10 | 116.445 | C2 | C4 | C5 | 87.065 | |
C2 | C4 | H9 | 110.716 | C2 | C4 | H11 | 116.445 | |
C3 | C2 | C4 | 92.177 | C3 | C5 | C4 | 90.411 | |
C3 | C5 | H6 | 111.897 | C3 | C5 | H7 | 116.221 | |
C4 | C5 | H6 | 111.897 | C4 | C5 | H7 | 116.221 | |
C5 | C3 | H8 | 112.794 | C5 | C3 | H10 | 118.977 | |
C5 | C4 | H9 | 112.794 | C5 | C4 | H11 | 118.977 | |
H6 | C5 | H7 | 109.204 | H8 | C3 | H10 | 109.289 | |
H9 | C4 | H11 | 109.289 |
Electronic state