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 | -192.824330 |
Energy at 298.15K | -192.830571 |
HF Energy | -191.999558 |
Nuclear repulsion energy | 117.178852 |
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 | 3858 | 3671 | 36.33 | |||
2 | A | 3266 | 3107 | 8.31 | |||
3 | A | 3205 | 3049 | 1.88 | |||
4 | A | 3180 | 3026 | 7.86 | |||
5 | A | 3086 | 2936 | 27.18 | |||
6 | A | 3044 | 2896 | 43.23 | |||
7 | A | 1718 | 1634 | 1.10 | |||
8 | A | 1538 | 1463 | 2.34 | |||
9 | A | 1485 | 1413 | 15.49 | |||
10 | A | 1431 | 1361 | 4.36 | |||
11 | A | 1313 | 1249 | 0.44 | |||
12 | A | 1295 | 1233 | 6.82 | |||
13 | A | 1246 | 1186 | 48.40 | |||
14 | A | 1170 | 1113 | 19.43 | |||
15 | A | 1074 | 1022 | 94.15 | |||
16 | A | 1036 | 986 | 19.53 | |||
17 | A | 979 | 931 | 8.68 | |||
18 | A | 962 | 915 | 37.36 | |||
19 | A | 931 | 886 | 0.62 | |||
20 | A | 666 | 634 | 5.52 | |||
21 | A | 447 | 425 | 3.48 | |||
22 | A | 337 | 320 | 10.48 | |||
23 | A | 241 | 229 | 111.47 | |||
24 | A | 115 | 110 | 2.07 |
A | B | C |
---|---|---|
0.91671 | 0.14585 | 0.14068 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.614 | -0.303 | -0.330 |
H2 | 2.442 | 0.162 | -0.190 |
C3 | 0.579 | 0.454 | 0.285 |
H4 | 0.838 | 0.681 | 1.322 |
H5 | 0.413 | 1.397 | -0.241 |
C6 | -0.660 | -0.361 | 0.252 |
H7 | -0.573 | -1.359 | 0.656 |
C8 | -1.821 | 0.076 | -0.216 |
H9 | -1.917 | 1.066 | -0.636 |
H10 | -2.705 | -0.539 | -0.193 |
O1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9606 | 1.4224 | 2.0742 | 2.0833 | 2.3478 | 2.6212 | 3.4579 | 3.7996 | 4.3280 | H2 | 0.9606 | 1.9450 | 2.2649 | 2.3758 | 3.1767 | 3.4818 | 4.2645 | 4.4747 | 5.1954 | C3 | 1.4224 | 1.9450 | 1.0930 | 1.0919 | 1.4831 | 2.1802 | 2.4807 | 2.7299 | 3.4643 | H4 | 2.0742 | 2.2649 | 1.0930 | 1.7705 | 2.1148 | 2.5687 | 3.1309 | 3.4017 | 4.0422 | H5 | 2.0833 | 2.3758 | 1.0919 | 1.7705 | 2.1177 | 3.0616 | 2.5956 | 2.3868 | 3.6710 | C6 | 2.3478 | 3.1767 | 1.4831 | 2.1148 | 2.1177 | 1.0802 | 1.3268 | 2.0993 | 2.1014 | H7 | 2.6212 | 3.4818 | 2.1802 | 2.5687 | 3.0616 | 1.0802 | 2.0927 | 3.0590 | 2.4375 | C8 | 3.4579 | 4.2645 | 2.4807 | 3.1309 | 2.5956 | 1.3268 | 2.0927 | 1.0792 | 1.0775 | H9 | 3.7996 | 4.4747 | 2.7299 | 3.4017 | 2.3868 | 2.0993 | 3.0590 | 1.0792 | 1.8420 | H10 | 4.3280 | 5.1954 | 3.4643 | 4.0422 | 3.6710 | 2.1014 | 2.4375 | 1.0775 | 1.8420 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 44.124 | C1 | C2 | H7 | 22.620 | |
C1 | O4 | H10 | 83.459 | C2 | C1 | O4 | 88.628 | |
C2 | C1 | H5 | 95.470 | C2 | C1 | H6 | 144.165 | |
C2 | C3 | H8 | 148.740 | C2 | C3 | H9 | 145.839 | |
C3 | C2 | H7 | 34.572 | O4 | C1 | H5 | 50.408 | |
O4 | C1 | H6 | 56.737 | H5 | C1 | H6 | 56.722 | |
H8 | C3 | H9 | 23.279 |