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 | -192.525583 |
Energy at 298.15K | -192.532542 |
HF Energy | -191.917713 |
Nuclear repulsion energy | 124.679760 |
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 | 3289 | 3080 | 27.23 | |||
2 | A | 3240 | 3034 | 20.77 | |||
3 | A | 3224 | 3020 | 17.09 | |||
4 | A | 3202 | 2999 | 17.79 | |||
5 | A | 3187 | 2985 | 21.37 | |||
6 | A | 3130 | 2932 | 13.78 | |||
7 | A | 1589 | 1488 | 3.90 | |||
8 | A | 1558 | 1459 | 4.87 | |||
9 | A | 1543 | 1445 | 3.01 | |||
10 | A | 1495 | 1400 | 17.23 | |||
11 | A | 1450 | 1358 | 4.11 | |||
12 | A | 1326 | 1242 | 2.16 | |||
13 | A | 1223 | 1145 | 0.66 | |||
14 | A | 1201 | 1125 | 3.28 | |||
15 | A | 1180 | 1105 | 0.80 | |||
16 | A | 1157 | 1084 | 6.06 | |||
17 | A | 1069 | 1001 | 6.37 | |||
18 | A | 1003 | 939 | 11.39 | |||
19 | A | 933 | 873 | 1.75 | |||
20 | A | 881 | 825 | 33.73 | |||
21 | A | 797 | 747 | 5.75 | |||
22 | A | 415 | 389 | 4.33 | |||
23 | A | 372 | 348 | 4.29 | |||
24 | A | 219 | 205 | 0.56 |
A | B | C |
---|---|---|
0.60040 | 0.22364 | 0.19883 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.826 | -0.796 | -0.236 |
C2 | -1.502 | 0.096 | -0.151 |
H3 | -1.387 | 0.310 | -1.212 |
H4 | -2.062 | -0.832 | -0.046 |
H5 | -2.077 | 0.899 | 0.312 |
C6 | -0.153 | -0.030 | 0.494 |
H7 | -0.152 | -0.234 | 1.562 |
C8 | 1.034 | 0.620 | -0.066 |
H9 | 0.934 | 1.212 | -0.970 |
H10 | 1.860 | 0.893 | 0.580 |
O1 | C2 | H3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
O1 | 2.4945 | 2.6595 | 2.8950 | 3.4054 | 1.4414 | 2.1224 | 1.4411 | 2.1401 | 2.1419 | C2 | 2.4945 | 1.0882 | 1.0891 | 1.0901 | 1.5005 | 2.2052 | 2.5912 | 2.8016 | 3.5319 | H3 | 2.6595 | 1.0882 | 1.7661 | 1.7729 | 2.1326 | 3.0840 | 2.6965 | 2.5019 | 3.7545 | H4 | 2.8950 | 1.0891 | 1.7661 | 1.7670 | 2.1402 | 2.5670 | 3.4202 | 3.7428 | 4.3306 | H5 | 3.4054 | 1.0901 | 1.7729 | 1.7670 | 2.1439 | 2.5587 | 3.1461 | 3.2870 | 3.9461 | C6 | 1.4414 | 1.5005 | 2.1326 | 2.1402 | 2.1439 | 1.0870 | 1.4648 | 2.2057 | 2.2163 | H7 | 2.1224 | 2.2052 | 3.0840 | 2.5670 | 2.5587 | 1.0870 | 2.1880 | 3.1108 | 2.5067 | C8 | 1.4411 | 2.5912 | 2.6965 | 3.4202 | 3.1461 | 1.4648 | 2.1880 | 1.0845 | 1.0839 | H9 | 2.1401 | 2.8016 | 2.5019 | 3.7428 | 3.2870 | 2.2057 | 3.1108 | 1.0845 | 1.8335 | H10 | 2.1419 | 3.5319 | 3.7545 | 4.3306 | 3.9461 | 2.2163 | 2.5067 | 1.0839 | 1.8335 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C6 | C2 | 115.955 | O1 | C6 | H7 | 113.415 | |
O1 | C6 | C8 | 59.447 | O1 | C8 | C6 | 59.470 | |
O1 | C8 | H9 | 115.126 | O1 | C8 | H10 | 115.321 | |
C2 | C6 | H7 | 115.992 | C2 | C6 | C8 | 121.804 | |
H3 | C2 | H4 | 108.410 | H3 | C2 | H5 | 108.950 | |
H3 | C2 | C6 | 109.904 | H4 | C2 | H5 | 108.357 | |
H4 | C2 | C6 | 110.465 | H5 | C2 | C6 | 110.697 | |
C6 | O1 | C8 | 61.083 | C6 | C8 | H9 | 119.064 | |
C6 | C8 | H10 | 120.082 | H7 | C6 | C8 | 117.292 | |
H9 | C8 | H10 | 115.460 |