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 | -192.633744 |
Energy at 298.15K | -192.640075 |
HF Energy | -191.972475 |
Nuclear repulsion energy | 119.845628 |
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' | 3793 | 3652 | ||||
2 | A' | 3234 | 3114 | ||||
3 | A' | 3134 | 3017 | ||||
4 | A' | 3133 | 3016 | ||||
5 | A' | 3032 | 2919 | ||||
6 | A' | 1723 | 1659 | ||||
7 | A' | 1514 | 1458 | ||||
8 | A' | 1477 | 1422 | ||||
9 | A' | 1436 | 1383 | ||||
10 | A' | 1392 | 1341 | ||||
11 | A' | 1242 | 1196 | ||||
12 | A' | 1037 | 998 | ||||
13 | A' | 986 | 949 | ||||
14 | A' | 866 | 834 | ||||
15 | A' | 480 | 463 | ||||
16 | A' | 406 | 391 | ||||
17 | A" | 3097 | 2982 | ||||
18 | A" | 1493 | 1437 | ||||
19 | A" | 1076 | 1036 | ||||
20 | A" | 744 | 716 | ||||
21 | A" | 717 | 690 | ||||
22 | A" | 482 | 464 | ||||
23 | A" | 429 | 413 | ||||
24 | A" | 169 | 163 |
A | B | C |
---|---|---|
0.33369 | 0.30044 | 0.16292 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.902 | -1.104 | 0.000 |
C2 | 0.000 | 0.097 | 0.000 |
C3 | 0.411 | 1.380 | 0.000 |
O4 | -1.318 | -0.290 | 0.000 |
H5 | 1.955 | -0.806 | 0.000 |
H6 | 0.702 | -1.721 | 0.885 |
H7 | 0.702 | -1.721 | -0.885 |
H8 | 1.469 | 1.622 | 0.000 |
H9 | -0.293 | 2.213 | 0.000 |
H10 | -1.871 | 0.499 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5019 | 2.5319 | 2.3639 | 1.0945 | 1.0978 | 1.0978 | 2.7849 | 3.5253 | 3.2026 | C2 | 1.5019 | 1.3470 | 1.3734 | 2.1536 | 2.1409 | 2.1409 | 2.1179 | 2.1358 | 1.9134 | C3 | 2.5319 | 1.3470 | 2.4036 | 2.6765 | 3.2382 | 3.2382 | 1.0857 | 1.0903 | 2.4458 | O4 | 2.3639 | 1.3734 | 2.4036 | 3.3130 | 2.6288 | 2.6288 | 3.3801 | 2.7047 | 0.9638 | H5 | 1.0945 | 2.1536 | 2.6765 | 3.3130 | 1.7865 | 1.7865 | 2.4768 | 3.7639 | 4.0423 | H6 | 1.0978 | 2.1409 | 3.2382 | 2.6288 | 1.7865 | 1.7710 | 3.5431 | 4.1533 | 3.5118 | H7 | 1.0978 | 2.1409 | 3.2382 | 2.6288 | 1.7865 | 1.7710 | 3.5431 | 4.1533 | 3.5118 | H8 | 2.7849 | 2.1179 | 1.0857 | 3.3801 | 2.4768 | 3.5431 | 3.5431 | 1.8583 | 3.5238 | H9 | 3.5253 | 2.1358 | 1.0903 | 2.7047 | 3.7639 | 4.1533 | 4.1533 | 1.8583 | 2.3295 | H10 | 3.2026 | 1.9134 | 2.4458 | 0.9638 | 4.0423 | 3.5118 | 3.5118 | 3.5238 | 2.3295 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 125.337 | C1 | C2 | O4 | 110.520 | |
C2 | C1 | H5 | 111.118 | C2 | C1 | H6 | 109.900 | |
C2 | C1 | H7 | 109.900 | C2 | C3 | H8 | 120.670 | |
C2 | C3 | H9 | 122.041 | C2 | O4 | H10 | 108.640 | |
C3 | C2 | O4 | 124.143 | H5 | C1 | H6 | 109.155 | |
H5 | C1 | H7 | 109.155 | H6 | C1 | H7 | 107.536 | |
H8 | C3 | H9 | 117.289 |