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 | -193.964251 |
Energy at 298.15K | -193.973218 |
HF Energy | -193.156401 |
Nuclear repulsion energy | 133.520022 |
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' | 3145 | 3024 | ||||
2 | A' | 3141 | 3020 | ||||
3 | A' | 3057 | 2940 | ||||
4 | A' | 2993 | 2878 | ||||
5 | A' | 2978 | 2863 | ||||
6 | A' | 1550 | 1490 | ||||
7 | A' | 1522 | 1463 | ||||
8 | A' | 1514 | 1456 | ||||
9 | A' | 1492 | 1434 | ||||
10 | A' | 1449 | 1393 | ||||
11 | A' | 1407 | 1353 | ||||
12 | A' | 1250 | 1202 | ||||
13 | A' | 1177 | 1132 | ||||
14 | A' | 1127 | 1084 | ||||
15 | A' | 1052 | 1011 | ||||
16 | A' | 882 | 848 | ||||
17 | A' | 471 | 453 | ||||
18 | A' | 292 | 281 | ||||
19 | A" | 3147 | 3026 | ||||
20 | A" | 3045 | 2928 | ||||
21 | A" | 3012 | 2896 | ||||
22 | A" | 1493 | 1436 | ||||
23 | A" | 1492 | 1435 | ||||
24 | A" | 1307 | 1257 | ||||
25 | A" | 1216 | 1169 | ||||
26 | A" | 1177 | 1132 | ||||
27 | A" | 831 | 799 | ||||
28 | A" | 268 | 258 | ||||
29 | A" | 212 | 204 | ||||
30 | A" | 100 | 96 |
A | B | C |
---|---|---|
0.93065 | 0.13935 | 0.13020 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.327 | 1.220 | 0.000 |
O2 | 0.006 | 0.719 | 0.000 |
C3 | 0.000 | -0.698 | 0.000 |
C4 | -1.446 | -1.165 | 0.000 |
H5 | 1.259 | 2.312 | 0.000 |
H6 | 1.882 | 0.893 | 0.895 |
H7 | 1.882 | 0.893 | -0.895 |
H8 | 0.530 | -1.079 | -0.891 |
H9 | 0.530 | -1.079 | 0.891 |
H10 | -1.494 | -2.261 | 0.000 |
H11 | -1.962 | -0.789 | 0.889 |
H12 | -1.962 | -0.789 | -0.889 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4126 | 2.3320 | 3.6574 | 1.0936 | 1.1029 | 1.1029 | 2.5913 | 2.5913 | 4.4803 | 3.9554 | 3.9554 | O2 | 1.4126 | 1.4166 | 2.3786 | 2.0262 | 2.0861 | 2.0861 | 2.0741 | 2.0741 | 3.3360 | 2.6342 | 2.6342 | C3 | 2.3320 | 1.4166 | 1.5194 | 3.2619 | 2.6221 | 2.6221 | 1.1048 | 1.1048 | 2.1622 | 2.1565 | 2.1565 | C4 | 3.6574 | 2.3786 | 1.5194 | 4.4048 | 4.0143 | 4.0143 | 2.1693 | 2.1693 | 1.0966 | 1.0953 | 1.0953 | H5 | 1.0936 | 2.0262 | 3.2619 | 4.4048 | 1.7893 | 1.7893 | 3.5807 | 3.5807 | 5.3370 | 4.5583 | 4.5583 | H6 | 1.1029 | 2.0861 | 2.6221 | 4.0143 | 1.7893 | 1.7897 | 2.9846 | 2.3914 | 4.7063 | 4.1967 | 4.5602 | H7 | 1.1029 | 2.0861 | 2.6221 | 4.0143 | 1.7893 | 1.7897 | 2.3914 | 2.9846 | 4.7063 | 4.5602 | 4.1967 | H8 | 2.5913 | 2.0741 | 1.1048 | 2.1693 | 3.5807 | 2.9846 | 2.3914 | 1.7818 | 2.5075 | 3.0769 | 2.5096 | H9 | 2.5913 | 2.0741 | 1.1048 | 2.1693 | 3.5807 | 2.3914 | 2.9846 | 1.7818 | 2.5075 | 2.5096 | 3.0769 | H10 | 4.4803 | 3.3360 | 2.1622 | 1.0966 | 5.3370 | 4.7063 | 4.7063 | 2.5075 | 2.5075 | 1.7825 | 1.7825 | H11 | 3.9554 | 2.6342 | 2.1565 | 1.0953 | 4.5583 | 4.1967 | 4.5602 | 3.0769 | 2.5096 | 1.7825 | 1.7788 | H12 | 3.9554 | 2.6342 | 2.1565 | 1.0953 | 4.5583 | 4.5602 | 4.1967 | 2.5096 | 3.0769 | 1.7825 | 1.7788 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 111.026 | O2 | C1 | H5 | 107.209 | |
O2 | C1 | H6 | 111.463 | O2 | C1 | H7 | 111.463 | |
O2 | C3 | C4 | 108.167 | O2 | C3 | H8 | 110.076 | |
O2 | C3 | H9 | 110.076 | C3 | C4 | H10 | 110.443 | |
C3 | C4 | H11 | 110.063 | C3 | C4 | H12 | 110.063 | |
C4 | C3 | H8 | 110.517 | C4 | C3 | H9 | 110.517 | |
H5 | C1 | H6 | 109.097 | H5 | C1 | H7 | 109.097 | |
H6 | C1 | H7 | 108.462 | H8 | C3 | H9 | 107.496 | |
H10 | C4 | H11 | 108.822 | H10 | C4 | H12 | 108.822 | |
H11 | C4 | H12 | 108.583 |