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 | -300.256074 |
Energy at 298.15K | -300.259348 |
HF Energy | -299.775260 |
Nuclear repulsion energy | 161.794176 |
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' | 3622 | 3385 | 74.95 | |||
2 | A' | 3170 | 2962 | 30.35 | |||
3 | A' | 1901 | 1777 | 121.09 | |||
4 | A' | 1769 | 1653 | 51.80 | |||
5 | A' | 1419 | 1326 | 27.81 | |||
6 | A' | 1373 | 1283 | 380.09 | |||
7 | A' | 1232 | 1152 | 3.01 | |||
8 | A' | 869 | 812 | 52.97 | |||
9 | A' | 702 | 656 | 15.47 | |||
10 | A' | 517 | 483 | 4.10 | |||
11 | A' | 298 | 278 | 37.33 | |||
12 | A" | 1077 | 1006 | 7.45 | |||
13 | A" | 670 | 627 | 114.11 | |||
14 | A" | 608 | 569 | 77.29 | |||
15 | A" | 227 | 212 | 21.07 |
A | B | C |
---|---|---|
0.36088 | 0.15198 | 0.10694 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.780 | -0.729 | 0.000 |
C2 | 0.000 | 0.585 | 0.000 |
O3 | -0.184 | -1.802 | 0.000 |
O4 | -0.537 | 1.673 | 0.000 |
O5 | 1.347 | 0.386 | 0.000 |
H6 | -1.863 | -0.614 | 0.000 |
H7 | 1.537 | -0.582 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5281 | 1.2284 | 2.4137 | 2.4013 | 1.0886 | 2.3219 | C2 | 1.5281 | 2.3947 | 1.2130 | 1.3612 | 2.2157 | 1.9299 | O3 | 1.2284 | 2.3947 | 3.4932 | 2.6706 | 2.0569 | 2.1097 | O4 | 2.4137 | 1.2130 | 3.4932 | 2.2812 | 2.6437 | 3.0636 | O5 | 2.4013 | 1.3612 | 2.6706 | 2.2812 | 3.3618 | 0.9866 | H6 | 1.0886 | 2.2157 | 2.0569 | 2.6437 | 3.3618 | 3.4000 | H7 | 2.3219 | 1.9299 | 2.1097 | 3.0636 | 0.9866 | 3.4000 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 123.012 | C1 | C2 | O5 | 112.294 | |
C2 | C1 | O3 | 120.245 | C2 | C1 | H6 | 114.683 | |
C2 | O5 | H7 | 109.539 | O3 | C1 | H6 | 125.072 | |
O4 | C2 | O5 | 124.694 |