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 | -192.643790 |
Energy at 298.15K | -192.649960 |
HF Energy | -191.948981 |
Nuclear repulsion energy | 115.376632 |
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 | 3741 | 3655 | ||||
2 | A | 3253 | 3177 | ||||
3 | A | 3182 | 3109 | ||||
4 | A | 3163 | 3090 | ||||
5 | A | 3035 | 2964 | ||||
6 | A | 2993 | 2924 | ||||
7 | A | 1718 | 1679 | ||||
8 | A | 1562 | 1526 | ||||
9 | A | 1503 | 1468 | ||||
10 | A | 1450 | 1416 | ||||
11 | A | 1327 | 1296 | ||||
12 | A | 1291 | 1261 | ||||
13 | A | 1259 | 1229 | ||||
14 | A | 1180 | 1153 | ||||
15 | A | 1084 | 1059 | ||||
16 | A | 1016 | 992 | ||||
17 | A | 991 | 968 | ||||
18 | A | 934 | 912 | ||||
19 | A | 921 | 899 | ||||
20 | A | 646 | 631 | ||||
21 | A | 451 | 441 | ||||
22 | A | 331 | 323 | ||||
23 | A | 272 | 265 | ||||
24 | A | 112 | 109 |
A | B | C |
---|---|---|
0.87787 | 0.14171 | 0.13690 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.592 | 0.453 | 0.314 |
C2 | -0.671 | -0.368 | 0.274 |
C3 | -1.841 | 0.085 | -0.235 |
O4 | 1.627 | -0.303 | -0.359 |
H5 | 0.427 | 1.429 | -0.186 |
H6 | 0.886 | 0.642 | 1.367 |
H7 | -0.603 | -1.381 | 0.697 |
H8 | -2.746 | -0.533 | -0.225 |
H9 | -1.920 | 1.088 | -0.672 |
H10 | 2.466 | 0.159 | -0.223 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5077 | 2.5220 | 1.4468 | 1.1088 | 1.1097 | 2.2224 | 3.5227 | 2.7729 | 1.9713 | C2 | 1.5077 | 1.3540 | 2.3847 | 2.1556 | 2.1540 | 1.0991 | 2.1404 | 2.1394 | 3.2204 | C3 | 2.5220 | 1.3540 | 3.4917 | 2.6368 | 3.2120 | 2.1325 | 1.0957 | 1.0976 | 4.3083 | O4 | 1.4468 | 2.3847 | 3.4917 | 2.1137 | 2.1024 | 2.6927 | 4.3808 | 3.8225 | 0.9678 | H5 | 1.1088 | 2.1556 | 2.6368 | 2.1137 | 1.8006 | 3.1198 | 3.7306 | 2.4206 | 2.4030 | H6 | 1.1097 | 2.1540 | 3.2120 | 2.1024 | 1.8006 | 2.5998 | 4.1365 | 3.4976 | 2.2931 | H7 | 2.2224 | 1.0991 | 2.1325 | 2.6927 | 3.1198 | 2.5998 | 2.4817 | 3.1150 | 3.5553 | H8 | 3.5227 | 2.1404 | 1.0957 | 4.3808 | 3.7306 | 4.1365 | 2.4817 | 1.8740 | 5.2582 | H9 | 2.7729 | 2.1394 | 1.0976 | 3.8225 | 2.4206 | 3.4976 | 3.1150 | 1.8740 | 4.5063 | H10 | 1.9713 | 3.2204 | 4.3083 | 0.9678 | 2.4030 | 2.2931 | 3.5553 | 5.2582 | 4.5063 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.505 | C1 | C2 | H7 | 116.097 | |
C1 | O4 | H10 | 107.799 | C2 | C1 | O4 | 107.620 | |
C2 | C1 | H5 | 110.009 | C2 | C1 | H6 | 109.834 | |
C2 | C3 | H8 | 121.436 | C2 | C3 | H9 | 121.175 | |
C3 | C2 | H7 | 120.397 | O4 | C1 | H5 | 110.914 | |
O4 | C1 | H6 | 109.948 | H5 | C1 | H6 | 108.511 | |
H8 | C3 | H9 | 117.389 |