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 | -191.387824 |
Energy at 298.15K | -191.391208 |
HF Energy | -190.769586 |
Nuclear repulsion energy | 102.162104 |
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 | 3306 | 3080 | 6.52 | |||
2 | A | 3226 | 3005 | 18.21 | |||
3 | A | 3207 | 2988 | 18.00 | |||
4 | A | 3133 | 2919 | 35.35 | |||
5 | A | 2261 | 2106 | 739.99 | |||
6 | A | 1569 | 1462 | 4.90 | |||
7 | A | 1533 | 1428 | 5.59 | |||
8 | A | 1483 | 1382 | 5.07 | |||
9 | A | 1464 | 1364 | 12.13 | |||
10 | A | 1191 | 1109 | 1.17 | |||
11 | A | 1126 | 1049 | 8.34 | |||
12 | A | 1090 | 1015 | 1.41 | |||
13 | A | 932 | 869 | 2.52 | |||
14 | A | 656 | 611 | 4.83 | |||
15 | A | 535 | 499 | 68.33 | |||
16 | A | 498 | 464 | 2.93 | |||
17 | A | 218 | 203 | 2.74 | |||
18 | A | 124 | 115 | 0.12 |
A | B | C |
---|---|---|
1.29614 | 0.14961 | 0.13755 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.765 | 0.128 | -0.000 |
C2 | 0.476 | 0.575 | -0.000 |
C3 | 1.681 | -0.335 | 0.000 |
O4 | -1.864 | -0.268 | 0.000 |
H5 | 0.594 | 1.647 | 0.000 |
H6 | 1.380 | -1.380 | -0.000 |
H7 | 2.296 | -0.164 | -0.881 |
H8 | 2.296 | -0.165 | 0.882 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3193 | 2.4895 | 1.1683 | 2.0390 | 2.6216 | 3.1990 | 3.1987 | C2 | 1.3193 | 1.5101 | 2.4876 | 1.0785 | 2.1536 | 2.1532 | 2.1533 | C3 | 2.4895 | 1.5101 | 3.5459 | 2.2602 | 1.0872 | 1.0883 | 1.0883 | O4 | 1.1683 | 2.4876 | 3.5459 | 3.1168 | 3.4293 | 4.2541 | 4.2537 | H5 | 2.0390 | 1.0785 | 2.2602 | 3.1168 | 3.1268 | 2.6369 | 2.6370 | H6 | 2.6216 | 2.1536 | 1.0872 | 3.4293 | 3.1268 | 1.7586 | 1.7586 | H7 | 3.1990 | 2.1532 | 1.0883 | 4.2541 | 2.6369 | 1.7586 | 1.7631 | H8 | 3.1987 | 2.1533 | 1.0883 | 4.2537 | 2.6370 | 1.7586 | 1.7631 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.114 | C1 | C2 | H5 | 116.143 | |
C2 | C1 | O4 | 179.975 | C2 | C3 | H6 | 110.979 | |
C2 | C3 | H7 | 110.887 | C2 | C3 | H8 | 110.891 | |
C3 | C2 | H5 | 120.744 | H6 | C3 | H7 | 107.876 | |
H6 | C3 | H8 | 107.877 | H7 | C3 | H8 | 108.202 |