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 | -192.654412 |
Energy at 298.15K | -192.660586 |
HF Energy | -191.949265 |
Nuclear repulsion energy | 115.475956 |
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 | 3800 | 3706 | ||||
2 | A | 3244 | 3164 | ||||
3 | A | 3172 | 3093 | ||||
4 | A | 3144 | 3066 | ||||
5 | A | 3046 | 2970 | ||||
6 | A | 2996 | 2922 | ||||
7 | A | 1683 | 1641 | ||||
8 | A | 1494 | 1457 | ||||
9 | A | 1457 | 1421 | ||||
10 | A | 1401 | 1366 | ||||
11 | A | 1295 | 1263 | ||||
12 | A | 1262 | 1231 | ||||
13 | A | 1224 | 1194 | ||||
14 | A | 1152 | 1123 | ||||
15 | A | 1036 | 1010 | ||||
16 | A | 992 | 967 | ||||
17 | A | 955 | 931 | ||||
18 | A | 929 | 906 | ||||
19 | A | 912 | 890 | ||||
20 | A | 643 | 627 | ||||
21 | A | 434 | 424 | ||||
22 | A | 329 | 321 | ||||
23 | A | 252 | 246 | ||||
24 | A | 109 | 107 |
A | B | C |
---|---|---|
0.87983 | 0.14194 | 0.13711 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.592 | 0.453 | 0.313 |
C2 | -0.671 | -0.368 | 0.274 |
C3 | -1.840 | 0.084 | -0.235 |
O4 | 1.625 | -0.302 | -0.359 |
H5 | 0.426 | 1.427 | -0.187 |
H6 | 0.885 | 0.642 | 1.365 |
H7 | -0.602 | -1.379 | 0.696 |
H8 | -2.744 | -0.533 | -0.225 |
H9 | -1.920 | 1.087 | -0.671 |
H10 | 2.465 | 0.159 | -0.223 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5061 | 2.5200 | 1.4453 | 1.1079 | 1.1087 | 2.2200 | 3.5199 | 2.7714 | 1.9701 | C2 | 1.5061 | 1.3530 | 2.3825 | 2.1535 | 2.1518 | 1.0981 | 2.1390 | 2.1379 | 3.2180 | C3 | 2.5200 | 1.3530 | 3.4889 | 2.6348 | 3.2090 | 2.1307 | 1.0948 | 1.0967 | 4.3054 | O4 | 1.4453 | 2.3825 | 3.4889 | 2.1116 | 2.1008 | 2.6895 | 4.3773 | 3.8205 | 0.9673 | H5 | 1.1079 | 2.1535 | 2.6348 | 2.1116 | 1.7990 | 3.1167 | 3.7277 | 2.4196 | 2.4013 | H6 | 1.1087 | 2.1518 | 3.2090 | 2.1008 | 1.7990 | 2.5972 | 4.1328 | 3.4947 | 2.2921 | H7 | 2.2200 | 1.0981 | 2.1307 | 2.6895 | 3.1167 | 2.5972 | 2.4800 | 3.1126 | 3.5520 | H8 | 3.5199 | 2.1390 | 1.0948 | 4.3773 | 3.7277 | 4.1328 | 2.4800 | 1.8720 | 5.2545 | H9 | 2.7714 | 2.1379 | 1.0967 | 3.8205 | 2.4196 | 3.4947 | 3.1126 | 1.8720 | 4.5042 | H10 | 1.9701 | 3.2180 | 4.3054 | 0.9673 | 2.4013 | 2.2921 | 3.5520 | 5.2545 | 4.5042 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.531 | C1 | C2 | H7 | 116.074 | |
C1 | O4 | H10 | 107.839 | C2 | C1 | O4 | 107.631 | |
C2 | C1 | H5 | 110.006 | C2 | C1 | H6 | 109.817 | |
C2 | C3 | H8 | 121.460 | C2 | C3 | H9 | 121.198 | |
C3 | C2 | H7 | 120.393 | O4 | C1 | H5 | 110.903 | |
O4 | C1 | H6 | 109.974 | H5 | C1 | H6 | 108.505 | |
H8 | C3 | H9 | 117.342 |