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 | -192.949584 |
Energy at 298.15K | -192.944160 |
Nuclear repulsion energy | 125.970143 |
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 | 3379 | 3184 | 42.56 | |||
2 | A | 3312 | 3121 | 45.19 | |||
3 | A | 3294 | 3103 | 43.33 | |||
4 | A | 3282 | 3093 | 3.94 | |||
5 | A | 3270 | 3081 | 34.36 | |||
6 | A | 3209 | 3023 | 24.33 | |||
7 | A | 1697 | 1599 | 7.99 | |||
8 | A | 1641 | 1546 | 4.33 | |||
9 | A | 1628 | 1534 | 2.87 | |||
10 | A | 1597 | 1505 | 17.09 | |||
11 | A | 1549 | 1460 | 5.73 | |||
12 | A | 1415 | 1333 | 6.36 | |||
13 | A | 1322 | 1246 | 7.86 | |||
14 | A | 1300 | 1225 | 0.93 | |||
15 | A | 1277 | 1203 | 5.28 | |||
16 | A | 1246 | 1174 | 9.31 | |||
17 | A | 1147 | 1081 | 8.31 | |||
18 | A | 1080 | 1018 | 21.54 | |||
19 | A | 995 | 937 | 2.74 | |||
20 | A | 953 | 898 | 48.76 | |||
21 | A | 860 | 810 | 6.65 | |||
22 | A | 442 | 416 | 6.03 | |||
23 | A | 398 | 375 | 4.36 | |||
24 | A | 221 | 208 | 0.70 |
A | B | C |
---|---|---|
0.59993 | 0.22353 | 0.19876 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.825 | -0.796 | -0.237 |
C2 | -1.502 | 0.097 | -0.150 |
H3 | -1.388 | 0.313 | -1.215 |
H4 | -2.064 | -0.835 | -0.047 |
H5 | -2.080 | 0.901 | 0.315 |
C6 | -0.153 | -0.029 | 0.493 |
H7 | -0.152 | -0.237 | 1.564 |
C8 | 1.035 | 0.620 | -0.065 |
H9 | 0.939 | 1.213 | -0.973 |
H10 | 1.866 | 0.890 | 0.583 |
O1 | C2 | H3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
O1 | 2.4934 | 2.6616 | 2.8949 | 3.4090 | 1.4407 | 2.1230 | 1.4411 | 2.1423 | 2.1440 | C2 | 2.4934 | 1.0922 | 1.0932 | 1.0942 | 1.5000 | 2.2073 | 2.5913 | 2.8069 | 3.5364 | H3 | 2.6616 | 1.0922 | 1.7718 | 1.7791 | 2.1357 | 3.0908 | 2.6995 | 2.5069 | 3.7620 | H4 | 2.8949 | 1.0932 | 1.7718 | 1.7731 | 2.1429 | 2.5701 | 3.4229 | 3.7506 | 4.3372 | H5 | 3.4090 | 1.0942 | 1.7791 | 1.7731 | 2.1475 | 2.5638 | 3.1508 | 3.2972 | 3.9550 | C6 | 1.4407 | 1.5000 | 2.1357 | 2.1429 | 2.1475 | 1.0908 | 1.4638 | 2.2096 | 2.2196 | H7 | 2.1230 | 2.2073 | 3.0908 | 2.5701 | 2.5638 | 1.0908 | 2.1901 | 3.1187 | 2.5107 | C8 | 1.4411 | 2.5913 | 2.6995 | 3.4229 | 3.1508 | 1.4638 | 2.1901 | 1.0883 | 1.0879 | H9 | 2.1423 | 2.8069 | 2.5069 | 3.7506 | 3.2972 | 2.2096 | 3.1187 | 1.0883 | 1.8391 | H10 | 2.1440 | 3.5364 | 3.7620 | 4.3372 | 3.9550 | 2.2196 | 2.5107 | 1.0879 | 1.8391 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C6 | C2 | 116.531 | O1 | C6 | H7 | 113.382 | |
O1 | C6 | C8 | 58.845 | O1 | C8 | C6 | 58.841 | |
O1 | C8 | H9 | 115.174 | O1 | C8 | H10 | 115.226 | |
C2 | C6 | H7 | 115.319 | C2 | C6 | C8 | 122.570 | |
H3 | C2 | H4 | 108.210 | H3 | C2 | H5 | 108.755 | |
H3 | C2 | C6 | 110.657 | H4 | C2 | H5 | 108.159 | |
H4 | C2 | C6 | 110.392 | H5 | C2 | C6 | 110.589 | |
C6 | O1 | C8 | 62.314 | C6 | C8 | H9 | 119.756 | |
C6 | C8 | H10 | 120.302 | H7 | C6 | C8 | 117.369 | |
H9 | C8 | H10 | 115.030 |