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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -153.483672 |
Energy at 298.15K | |
HF Energy | -152.950674 |
Nuclear repulsion energy | 69.819151 |
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' | 3197 | 3197 | 9.53 | |||
2 | A' | 3077 | 3077 | 2.88 | |||
3 | A' | 2978 | 2978 | 112.81 | |||
4 | A' | 1894 | 1894 | 144.19 | |||
5 | A' | 1507 | 1507 | 22.23 | |||
6 | A' | 1469 | 1469 | 16.57 | |||
7 | A' | 1425 | 1425 | 22.56 | |||
8 | A' | 1162 | 1162 | 23.73 | |||
9 | A' | 921 | 921 | 4.58 | |||
10 | A' | 522 | 522 | 14.86 | |||
11 | A" | 3147 | 3147 | 9.72 | |||
12 | A" | 1508 | 1508 | 13.35 | |||
13 | A" | 1165 | 1165 | 0.20 | |||
14 | A" | 795 | 795 | 1.21 | |||
15 | A" | 156 | 156 | 0.86 |
A | B | C |
---|---|---|
1.90371 | 0.33976 | 0.30458 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.465 | 0.000 |
C2 | -0.930 | -0.720 | 0.000 |
O3 | 1.198 | 0.386 | 0.000 |
H4 | -0.491 | 1.459 | 0.000 |
H5 | -0.354 | -1.646 | 0.000 |
H6 | -1.579 | -0.685 | 0.881 |
H7 | -1.579 | -0.685 | -0.881 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5065 | 1.2007 | 1.1088 | 2.1399 | 2.1427 | 2.1427 | C2 | 1.5065 | 2.3985 | 2.2232 | 1.0898 | 1.0947 | 1.0947 | O3 | 1.2007 | 2.3985 | 2.0010 | 2.5568 | 3.1042 | 3.1042 | H4 | 1.1088 | 2.2232 | 2.0010 | 3.1077 | 2.5605 | 2.5605 | H5 | 2.1399 | 1.0898 | 2.5568 | 3.1077 | 1.7888 | 1.7888 | H6 | 2.1427 | 1.0947 | 3.1042 | 2.5605 | 1.7888 | 1.7611 | H7 | 2.1427 | 1.0947 | 3.1042 | 2.5605 | 1.7888 | 1.7611 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.982 | C1 | C2 | H6 | 109.914 | |
C1 | C2 | H7 | 109.914 | C2 | C1 | O3 | 124.361 | |
C2 | C1 | H4 | 115.602 | O3 | C1 | H4 | 120.037 | |
H5 | C2 | H6 | 109.940 | H5 | C2 | H7 | 109.940 | |
H6 | C2 | H7 | 107.107 |