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 | CS | 2A" |
hartrees | |
---|---|
Energy at 0K | -152.707060 |
Energy at 298.15K | -152.709706 |
HF Energy | -152.299180 |
Nuclear repulsion energy | 63.779949 |
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' | 3350 | 3145 | 1.96 | |||
2 | A' | 3232 | 3034 | 2.44 | |||
3 | A' | 3024 | 2838 | 89.12 | |||
4 | A' | 1736 | 1629 | 73.63 | |||
5 | A' | 1513 | 1420 | 13.94 | |||
6 | A' | 1463 | 1374 | 8.44 | |||
7 | A' | 1166 | 1094 | 43.18 | |||
8 | A' | 988 | 927 | 6.10 | |||
9 | A' | 516 | 485 | 15.98 | |||
10 | A" | 1047 | 983 | 2.22 | |||
11 | A" | 717 | 673 | 46.40 | |||
12 | A" | 431 | 405 | 1.14 |
A | B | C |
---|---|---|
2.25355 | 0.38260 | 0.32707 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.431 | 0.000 |
H2 | 0.335 | 1.486 | 0.000 |
C3 | 1.042 | -0.566 | 0.000 |
O4 | -1.180 | 0.153 | 0.000 |
H5 | 2.090 | -0.290 | 0.000 |
H6 | 0.764 | -1.613 | 0.000 |
C1 | H2 | C3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.1071 | 1.4418 | 1.2123 | 2.2107 | 2.1827 | H2 | 1.1071 | 2.1701 | 2.0182 | 2.4963 | 3.1290 | C3 | 1.4418 | 2.1701 | 2.3351 | 1.0839 | 1.0836 | O4 | 1.2123 | 2.0182 | 2.3351 | 3.2997 | 2.6271 | H5 | 2.2107 | 2.4963 | 1.0839 | 3.2997 | 1.8732 | H6 | 2.1827 | 3.1290 | 1.0836 | 2.6271 | 1.8732 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 121.502 | C1 | C3 | H6 | 118.915 | |
H2 | C1 | C3 | 116.105 | H2 | C1 | O4 | 120.887 | |
C3 | C1 | O4 | 123.008 | H5 | C3 | H6 | 119.582 |