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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -192.519120 |
Energy at 298.15K | -192.526095 |
HF Energy | -191.908303 |
Nuclear repulsion energy | 124.785208 |
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 | 3254 | 3053 | 27.86 | |||
2 | A | 3198 | 3000 | 27.87 | |||
3 | A | 3184 | 2988 | 18.14 | |||
4 | A | 3175 | 2979 | 10.72 | |||
5 | A | 3165 | 2970 | 19.82 | |||
6 | A | 3106 | 2914 | 13.11 | |||
7 | A | 1596 | 1497 | 5.39 | |||
8 | A | 1558 | 1462 | 6.12 | |||
9 | A | 1544 | 1448 | 4.21 | |||
10 | A | 1507 | 1414 | 17.89 | |||
11 | A | 1462 | 1372 | 3.99 | |||
12 | A | 1338 | 1255 | 3.94 | |||
13 | A | 1236 | 1160 | 2.96 | |||
14 | A | 1211 | 1136 | 3.52 | |||
15 | A | 1193 | 1120 | 1.19 | |||
16 | A | 1169 | 1097 | 7.16 | |||
17 | A | 1077 | 1011 | 8.32 | |||
18 | A | 1026 | 963 | 13.21 | |||
19 | A | 940 | 882 | 2.21 | |||
20 | A | 902 | 846 | 34.45 | |||
21 | A | 819 | 768 | 5.18 | |||
22 | A | 421 | 395 | 4.84 | |||
23 | A | 376 | 353 | 4.35 | |||
24 | A | 214 | 200 | 0.56 |
A | B | C |
---|---|---|
0.60566 | 0.22297 | 0.19885 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.821 | -0.783 | -0.247 |
C2 | -1.506 | 0.103 | -0.147 |
H3 | -1.399 | 0.339 | -1.209 |
H4 | -2.072 | -0.829 | -0.055 |
H5 | -2.076 | 0.902 | 0.339 |
C6 | -0.149 | -0.046 | 0.487 |
H7 | -0.155 | -0.265 | 1.556 |
C8 | 1.042 | 0.611 | -0.058 |
H9 | 0.947 | 1.231 | -0.949 |
H10 | 1.866 | 0.877 | 0.603 |
O1 | C2 | H3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
O1 | 2.4921 | 2.6675 | 2.8996 | 3.4023 | 1.4226 | 2.1145 | 1.4246 | 2.1369 | 2.1383 | C2 | 2.4921 | 1.0934 | 1.0943 | 1.0950 | 1.5047 | 2.2051 | 2.5996 | 2.8160 | 3.5398 | H3 | 2.6675 | 1.0934 | 1.7742 | 1.7807 | 2.1418 | 3.0923 | 2.7129 | 2.5233 | 3.7730 | H4 | 2.8996 | 1.0943 | 1.7742 | 1.7753 | 2.1454 | 2.5672 | 3.4308 | 3.7620 | 4.3416 | H5 | 3.4023 | 1.0950 | 1.7807 | 1.7753 | 2.1523 | 2.5567 | 3.1564 | 3.3016 | 3.9505 | C6 | 1.4226 | 1.5047 | 2.1418 | 2.1454 | 2.1523 | 1.0916 | 1.4657 | 2.2120 | 2.2197 | H7 | 2.1145 | 2.2051 | 3.0923 | 2.5672 | 2.5567 | 1.0916 | 2.1921 | 3.1188 | 2.5091 | C8 | 1.4246 | 2.5996 | 2.7129 | 3.4308 | 3.1564 | 1.4657 | 2.1921 | 1.0895 | 1.0892 | H9 | 2.1369 | 2.8160 | 2.5233 | 3.7620 | 3.3016 | 2.2120 | 3.1188 | 1.0895 | 1.8381 | H10 | 2.1383 | 3.5398 | 3.7730 | 4.3416 | 3.9505 | 2.2197 | 2.5091 | 1.0892 | 1.8381 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C6 | C2 | 116.689 | O1 | C6 | H7 | 113.853 | |
O1 | C6 | C8 | 59.088 | O1 | C8 | C6 | 58.948 | |
O1 | C8 | H9 | 115.772 | O1 | C8 | H10 | 115.915 | |
C2 | C6 | H7 | 115.354 | C2 | C6 | C8 | 122.133 | |
H3 | C2 | H4 | 108.393 | H3 | C2 | H5 | 108.917 | |
H3 | C2 | C6 | 110.041 | H4 | C2 | H5 | 108.372 | |
H4 | C2 | C6 | 110.276 | H5 | C2 | C6 | 110.781 | |
C6 | O1 | C8 | 61.964 | C6 | C8 | H9 | 119.195 | |
C6 | C8 | H10 | 119.921 | H7 | C6 | C8 | 117.256 | |
H9 | C8 | H10 | 115.061 |