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 | -193.741614 |
Energy at 298.15K | -193.750575 |
Nuclear repulsion energy | 130.017042 |
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' | 3745 | 3576 | ||||
2 | A' | 3140 | 2998 | ||||
3 | A' | 3068 | 2929 | ||||
4 | A' | 3054 | 2916 | ||||
5 | A' | 2993 | 2858 | ||||
6 | A' | 1576 | 1505 | ||||
7 | A' | 1555 | 1484 | ||||
8 | A' | 1541 | 1472 | ||||
9 | A' | 1496 | 1428 | ||||
10 | A' | 1460 | 1394 | ||||
11 | A' | 1379 | 1317 | ||||
12 | A' | 1289 | 1231 | ||||
13 | A' | 1120 | 1069 | ||||
14 | A' | 1096 | 1046 | ||||
15 | A' | 1067 | 1019 | ||||
16 | A' | 910 | 869 | ||||
17 | A' | 463 | 442 | ||||
18 | A' | 278 | 265 | ||||
19 | A" | 3133 | 2992 | ||||
20 | A" | 3110 | 2969 | ||||
21 | A" | 3029 | 2892 | ||||
22 | A" | 1548 | 1478 | ||||
23 | A" | 1343 | 1282 | ||||
24 | A" | 1293 | 1234 | ||||
25 | A" | 1213 | 1159 | ||||
26 | A" | 921 | 879 | ||||
27 | A" | 778 | 743 | ||||
28 | A" | 289 | 275 | ||||
29 | A" | 238 | 227 | ||||
30 | A" | 131 | 126 |
A | B | C |
---|---|---|
0.87905 | 0.12663 | 0.11806 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.449 | 1.233 | 0.000 |
C2 | 0.000 | 0.739 | 0.000 |
C3 | 0.092 | -0.779 | 0.000 |
O4 | 1.480 | -1.127 | 0.000 |
H5 | -1.492 | 2.330 | 0.000 |
H6 | -1.989 | 0.877 | 0.888 |
H7 | -1.989 | 0.877 | -0.888 |
H8 | 0.536 | 1.116 | 0.882 |
H9 | 0.536 | 1.116 | -0.882 |
H10 | -0.420 | -1.185 | 0.891 |
H11 | -0.420 | -1.185 | -0.891 |
H12 | 1.539 | -2.097 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5308 | 2.5340 | 3.7616 | 1.0972 | 1.0987 | 1.0987 | 2.1750 | 2.1750 | 2.7749 | 2.7749 | 4.4743 | C2 | 1.5308 | 1.5203 | 2.3817 | 2.1806 | 2.1829 | 2.1829 | 1.0991 | 1.0991 | 2.1616 | 2.1616 | 3.2270 | C3 | 2.5340 | 1.5203 | 1.4316 | 3.4883 | 2.8038 | 2.8038 | 2.1369 | 2.1369 | 1.1051 | 1.1051 | 1.9578 | O4 | 3.7616 | 2.3817 | 1.4316 | 4.5584 | 4.1041 | 4.1041 | 2.5888 | 2.5888 | 2.1000 | 2.1000 | 0.9726 | H5 | 1.0972 | 2.1806 | 3.4883 | 4.5584 | 1.7736 | 1.7736 | 2.5221 | 2.5221 | 3.7809 | 3.7809 | 5.3649 | H6 | 1.0987 | 2.1829 | 2.8038 | 4.1041 | 1.7736 | 1.7755 | 2.5364 | 3.0931 | 2.5914 | 3.1430 | 4.6994 | H7 | 1.0987 | 2.1829 | 2.8038 | 4.1041 | 1.7736 | 1.7755 | 3.0931 | 2.5364 | 3.1430 | 2.5914 | 4.6994 | H8 | 2.1750 | 1.0991 | 2.1369 | 2.5888 | 2.5221 | 2.5364 | 3.0931 | 1.7649 | 2.4921 | 3.0586 | 3.4803 | H9 | 2.1750 | 1.0991 | 2.1369 | 2.5888 | 2.5221 | 3.0931 | 2.5364 | 1.7649 | 3.0586 | 2.4921 | 3.4803 | H10 | 2.7749 | 2.1616 | 1.1051 | 2.1000 | 3.7809 | 2.5914 | 3.1430 | 2.4921 | 3.0586 | 1.7817 | 2.3375 | H11 | 2.7749 | 2.1616 | 1.1051 | 2.1000 | 3.7809 | 3.1430 | 2.5914 | 3.0586 | 2.4921 | 1.7817 | 2.3375 | H12 | 4.4743 | 3.2270 | 1.9578 | 0.9726 | 5.3649 | 4.6994 | 4.6994 | 3.4803 | 3.4803 | 2.3375 | 2.3375 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.300 | C1 | C2 | H8 | 110.516 | |
C1 | C2 | H9 | 110.516 | C2 | C1 | H5 | 111.073 | |
C2 | C1 | H6 | 111.164 | C2 | C1 | H7 | 111.164 | |
C2 | C3 | O4 | 107.535 | C2 | C3 | H10 | 109.832 | |
C2 | C3 | H11 | 109.832 | C3 | C2 | H8 | 108.251 | |
C3 | C2 | H9 | 108.251 | C3 | O4 | H12 | 107.511 | |
O4 | C3 | H10 | 111.105 | O4 | C3 | H11 | 111.105 | |
H5 | C1 | H6 | 107.739 | H5 | C1 | H7 | 107.739 | |
H6 | C1 | H7 | 107.799 | H8 | C2 | H9 | 106.813 | |
H10 | C3 | H11 | 107.440 |