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 | -192.624593 |
Energy at 298.15K | -192.630951 |
HF Energy | -191.951436 |
Nuclear repulsion energy | 119.454019 |
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' | 3806 | 3650 | ||||
2 | A' | 3273 | 3139 | ||||
3 | A' | 3171 | 3041 | ||||
4 | A' | 3165 | 3035 | ||||
5 | A' | 3058 | 2932 | ||||
6 | A' | 1732 | 1661 | ||||
7 | A' | 1484 | 1423 | ||||
8 | A' | 1457 | 1397 | ||||
9 | A' | 1416 | 1358 | ||||
10 | A' | 1374 | 1318 | ||||
11 | A' | 1229 | 1178 | ||||
12 | A' | 1020 | 978 | ||||
13 | A' | 976 | 936 | ||||
14 | A' | 867 | 831 | ||||
15 | A' | 469 | 450 | ||||
16 | A' | 398 | 382 | ||||
17 | A" | 3133 | 3005 | ||||
18 | A" | 1465 | 1405 | ||||
19 | A" | 1063 | 1020 | ||||
20 | A" | 773 | 742 | ||||
21 | A" | 718 | 689 | ||||
22 | A" | 492 | 471 | ||||
23 | A" | 435 | 417 | ||||
24 | A" | 179 | 172 |
A | B | C |
---|---|---|
0.33153 | 0.29892 | 0.16202 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.867 | -1.135 | 0.000 |
C2 | 0.000 | 0.096 | 0.000 |
C3 | 0.459 | 1.369 | 0.000 |
O4 | -1.332 | -0.248 | 0.000 |
H5 | 1.935 | -0.868 | 0.000 |
H6 | 0.646 | -1.751 | 0.891 |
H7 | 0.646 | -1.751 | -0.891 |
H8 | 1.534 | 1.569 | 0.000 |
H9 | -0.225 | 2.227 | 0.000 |
H10 | -1.839 | 0.578 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5056 | 2.5375 | 2.3708 | 1.1017 | 1.1053 | 1.1053 | 2.7858 | 3.5355 | 3.2026 | C2 | 1.5056 | 1.3537 | 1.3751 | 2.1618 | 2.1501 | 2.1501 | 2.1271 | 2.1433 | 1.9012 | C3 | 2.5375 | 1.3537 | 2.4126 | 2.6800 | 3.2506 | 3.2506 | 1.0934 | 1.0976 | 2.4305 | O4 | 2.3708 | 1.3751 | 2.4126 | 3.3252 | 2.6395 | 2.6395 | 3.3931 | 2.7108 | 0.9690 | H5 | 1.1017 | 2.1618 | 2.6800 | 3.3252 | 1.7990 | 1.7990 | 2.4697 | 3.7744 | 4.0417 | H6 | 1.1053 | 2.1501 | 3.2506 | 2.6395 | 1.7990 | 1.7819 | 3.5508 | 4.1692 | 3.5208 | H7 | 1.1053 | 2.1501 | 3.2506 | 2.6395 | 1.7990 | 1.7819 | 3.5508 | 4.1692 | 3.5208 | H8 | 2.7858 | 2.1271 | 1.0934 | 3.3931 | 2.4697 | 3.5508 | 3.5508 | 1.8784 | 3.5157 | H9 | 3.5355 | 2.1433 | 1.0976 | 2.7108 | 3.7744 | 4.1692 | 4.1692 | 1.8784 | 2.3073 | H10 | 3.2026 | 1.9012 | 2.4305 | 0.9690 | 4.0417 | 3.5208 | 3.5208 | 3.5157 | 2.3073 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 125.030 | C1 | C2 | O4 | 110.687 | |
C2 | C1 | H5 | 111.076 | C2 | C1 | H6 | 109.927 | |
C2 | C1 | H7 | 109.927 | C2 | C3 | H8 | 120.369 | |
C2 | C3 | H9 | 121.593 | C2 | O4 | H10 | 107.116 | |
C3 | C2 | O4 | 124.283 | H5 | C1 | H6 | 109.204 | |
H5 | C1 | H7 | 109.204 | H6 | C1 | H7 | 107.424 | |
H8 | C3 | H9 | 118.038 |