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 | -193.834138 |
Energy at 298.15K | -193.843089 |
HF Energy | -193.129207 |
Nuclear repulsion energy | 132.706482 |
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' | 3141 | 3026 | 29.36 | |||
2 | A' | 3126 | 3012 | 27.72 | |||
3 | A' | 3047 | 2936 | 18.28 | |||
4 | A' | 2998 | 2888 | 84.19 | |||
5 | A' | 2985 | 2876 | 32.90 | |||
6 | A' | 1521 | 1465 | 1.34 | |||
7 | A' | 1496 | 1441 | 3.51 | |||
8 | A' | 1493 | 1438 | 3.46 | |||
9 | A' | 1468 | 1414 | 0.56 | |||
10 | A' | 1428 | 1376 | 30.28 | |||
11 | A' | 1387 | 1337 | 3.66 | |||
12 | A' | 1239 | 1193 | 42.33 | |||
13 | A' | 1167 | 1124 | 125.86 | |||
14 | A' | 1113 | 1072 | 4.88 | |||
15 | A' | 1049 | 1011 | 18.92 | |||
16 | A' | 870 | 838 | 11.51 | |||
17 | A' | 468 | 451 | 0.60 | |||
18 | A' | 291 | 280 | 2.55 | |||
19 | A" | 3134 | 3019 | 30.12 | |||
20 | A" | 3052 | 2940 | 54.05 | |||
21 | A" | 3020 | 2909 | 56.47 | |||
22 | A" | 1482 | 1428 | 6.91 | |||
23 | A" | 1476 | 1422 | 3.19 | |||
24 | A" | 1295 | 1248 | 1.90 | |||
25 | A" | 1194 | 1150 | 8.86 | |||
26 | A" | 1162 | 1120 | 0.05 | |||
27 | A" | 818 | 788 | 0.05 | |||
28 | A" | 260 | 251 | 1.85 | |||
29 | A" | 208 | 200 | 1.65 | |||
30 | A" | 110 | 106 | 2.31 |
A | B | C |
---|---|---|
0.92397 | 0.13733 | 0.12843 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.329 | 1.239 | 0.000 |
O2 | 0.005 | 0.723 | 0.000 |
C3 | 0.000 | -0.703 | 0.000 |
C4 | -1.447 | -1.182 | 0.000 |
H5 | 1.252 | 2.337 | 0.000 |
H6 | 1.887 | 0.912 | 0.901 |
H7 | 1.887 | 0.912 | -0.901 |
H8 | 0.538 | -1.079 | -0.896 |
H9 | 0.538 | -1.079 | 0.896 |
H10 | -1.481 | -2.285 | 0.000 |
H11 | -1.974 | -0.812 | 0.895 |
H12 | -1.974 | -0.812 | -0.895 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4215 | 2.3539 | 3.6835 | 1.1003 | 1.1086 | 1.1086 | 2.6083 | 2.6083 | 4.5076 | 3.9901 | 3.9901 | O2 | 1.4215 | 1.4260 | 2.3946 | 2.0400 | 2.0949 | 2.0949 | 2.0814 | 2.0814 | 3.3546 | 2.6596 | 2.6596 | C3 | 2.3539 | 1.4260 | 1.5242 | 3.2880 | 2.6423 | 2.6423 | 1.1103 | 1.1103 | 2.1669 | 2.1704 | 2.1704 | C4 | 3.6835 | 2.3946 | 1.5242 | 4.4346 | 4.0387 | 4.0387 | 2.1803 | 2.1803 | 1.1038 | 1.1026 | 1.1026 | H5 | 1.1003 | 2.0400 | 3.2880 | 4.4346 | 1.8009 | 1.8009 | 3.6029 | 3.6029 | 5.3695 | 4.5963 | 4.5963 | H6 | 1.1086 | 2.0949 | 2.6423 | 4.0387 | 1.8009 | 1.8012 | 3.0020 | 2.4053 | 4.7306 | 4.2285 | 4.5941 | H7 | 1.1086 | 2.0949 | 2.6423 | 4.0387 | 1.8009 | 1.8012 | 2.4053 | 3.0020 | 4.7306 | 4.5941 | 4.2285 | H8 | 2.6083 | 2.0814 | 1.1103 | 2.1803 | 3.6029 | 3.0020 | 2.4053 | 1.7914 | 2.5168 | 3.0967 | 2.5262 | H9 | 2.6083 | 2.0814 | 1.1103 | 2.1803 | 3.6029 | 2.4053 | 3.0020 | 1.7914 | 2.5168 | 2.5262 | 3.0967 | H10 | 4.5076 | 3.3546 | 2.1669 | 1.1038 | 5.3695 | 4.7306 | 4.7306 | 2.5168 | 2.5168 | 1.7925 | 1.7925 | H11 | 3.9901 | 2.6596 | 2.1704 | 1.1026 | 4.5963 | 4.2285 | 4.5941 | 3.0967 | 2.5262 | 1.7925 | 1.7907 | H12 | 3.9901 | 2.6596 | 2.1704 | 1.1026 | 4.5963 | 4.5941 | 4.2285 | 2.5262 | 3.0967 | 1.7925 | 1.7907 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 111.511 | O2 | C1 | H5 | 107.300 | |
O2 | C1 | H6 | 111.189 | O2 | C1 | H7 | 111.189 | |
O2 | C3 | C4 | 108.475 | O2 | C3 | H8 | 109.674 | |
O2 | C3 | H9 | 109.674 | C3 | C4 | H10 | 110.059 | |
C3 | C4 | H11 | 110.405 | C3 | C4 | H12 | 110.405 | |
C4 | C3 | H8 | 110.725 | C4 | C3 | H9 | 110.725 | |
H5 | C1 | H6 | 109.230 | H5 | C1 | H7 | 109.230 | |
H6 | C1 | H7 | 108.664 | H8 | C3 | H9 | 107.559 | |
H10 | C4 | H11 | 108.665 | H10 | C4 | H12 | 108.665 | |
H11 | C4 | H12 | 108.592 |