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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -192.611020 |
Energy at 298.15K | -192.617970 |
HF Energy | -191.938350 |
Nuclear repulsion energy | 123.376374 |
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 | 3834 | 3694 | 27.07 | |||
2 | A | 3257 | 3138 | 14.18 | |||
3 | A | 3242 | 3124 | 2.20 | |||
4 | A | 3163 | 3047 | 9.44 | |||
5 | A | 3152 | 3037 | 19.39 | |||
6 | A | 3148 | 3033 | 16.05 | |||
7 | A | 1514 | 1459 | 15.26 | |||
8 | A | 1450 | 1397 | 1.20 | |||
9 | A | 1410 | 1358 | 7.22 | |||
10 | A | 1312 | 1264 | 85.35 | |||
11 | A | 1239 | 1194 | 33.46 | |||
12 | A | 1188 | 1145 | 0.59 | |||
13 | A | 1185 | 1142 | 7.29 | |||
14 | A | 1125 | 1083 | 1.09 | |||
15 | A | 1059 | 1020 | 1.02 | |||
16 | A | 1043 | 1005 | 17.35 | |||
17 | A | 988 | 952 | 10.60 | |||
18 | A | 941 | 906 | 22.56 | |||
19 | A | 831 | 800 | 9.83 | |||
20 | A | 813 | 783 | 7.67 | |||
21 | A | 747 | 720 | 3.54 | |||
22 | A | 406 | 391 | 15.83 | |||
23 | A | 401 | 386 | 6.17 | |||
24 | A | 309 | 297 | 102.56 |
A | B | C |
---|---|---|
0.54813 | 0.22764 | 0.19614 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.237 | -0.016 | 0.489 |
C2 | 0.916 | -0.749 | -0.140 |
C3 | 0.889 | 0.783 | -0.138 |
O4 | -1.469 | -0.113 | -0.198 |
H5 | -0.319 | -0.024 | 1.582 |
H6 | 1.627 | -1.260 | 0.515 |
H7 | 0.706 | -1.244 | -1.091 |
H8 | 1.578 | 1.318 | 0.520 |
H9 | 0.670 | 1.270 | -1.092 |
H10 | -1.919 | 0.736 | -0.114 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5045 | 1.5155 | 1.4138 | 1.0961 | 2.2412 | 2.2125 | 2.2524 | 2.2301 | 1.9386 | C2 | 1.5045 | 1.5319 | 2.4692 | 2.2395 | 1.0928 | 1.0927 | 2.2687 | 2.2459 | 3.2010 | C3 | 1.5155 | 1.5319 | 2.5224 | 2.2507 | 2.2682 | 2.2470 | 1.0934 | 1.0932 | 2.8080 | O4 | 1.4138 | 2.4692 | 2.5224 | 2.1211 | 3.3772 | 2.6091 | 3.4418 | 2.6990 | 0.9651 | H5 | 1.0961 | 2.2395 | 2.2507 | 2.1211 | 2.5400 | 3.1118 | 2.5541 | 3.1303 | 2.4527 | H6 | 2.2412 | 1.0928 | 2.2682 | 3.3772 | 2.5400 | 1.8507 | 2.5791 | 3.1465 | 4.1175 | H7 | 2.2125 | 1.0927 | 2.2470 | 2.6091 | 3.1118 | 1.8507 | 3.1500 | 2.5147 | 3.4306 | H8 | 2.2524 | 2.2687 | 1.0934 | 3.4418 | 2.5541 | 2.5791 | 3.1500 | 1.8510 | 3.6011 | H9 | 2.2301 | 2.2459 | 1.0932 | 2.6990 | 3.1303 | 3.1465 | 2.5147 | 1.8510 | 2.8180 | H10 | 1.9386 | 3.2010 | 2.8080 | 0.9651 | 2.4527 | 4.1175 | 3.4306 | 3.6011 | 2.8180 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 59.876 | C1 | C2 | H6 | 118.429 | |
C1 | C2 | H7 | 115.928 | C1 | C3 | C2 | 59.165 | |
C1 | C3 | H8 | 118.484 | C1 | C3 | H9 | 116.554 | |
C1 | O4 | H10 | 107.663 | C2 | C1 | C3 | 60.958 | |
C2 | C1 | O4 | 115.545 | C2 | C1 | H5 | 118.041 | |
C2 | C3 | H8 | 118.619 | C2 | C3 | H9 | 116.652 | |
C3 | C1 | O4 | 118.838 | C3 | C1 | H5 | 118.150 | |
C3 | C2 | H6 | 118.625 | C3 | C2 | H7 | 116.783 | |
O4 | C1 | H5 | 114.784 | H6 | C2 | H7 | 115.732 | |
H8 | C3 | H9 | 115.668 |