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 | -267.653556 |
Energy at 298.15K | -267.660713 |
HF Energy | -266.864121 |
Nuclear repulsion energy | 177.820886 |
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 | 3567 | 71.15 | |||
2 | A' | 3230 | 3038 | 17.51 | |||
3 | A' | 3135 | 2949 | 3.44 | |||
4 | A' | 3135 | 2949 | 24.79 | |||
5 | A' | 1812 | 1705 | 254.00 | |||
6 | A' | 1548 | 1456 | 9.10 | |||
7 | A' | 1510 | 1420 | 12.41 | |||
8 | A' | 1467 | 1380 | 2.28 | |||
9 | A' | 1439 | 1353 | 63.04 | |||
10 | A' | 1312 | 1234 | 16.49 | |||
11 | A' | 1181 | 1111 | 197.12 | |||
12 | A' | 1112 | 1046 | 121.22 | |||
13 | A' | 1041 | 979 | 1.37 | |||
14 | A' | 835 | 786 | 5.67 | |||
15 | A' | 612 | 576 | 17.90 | |||
16 | A' | 471 | 443 | 23.03 | |||
17 | A' | 253 | 238 | 2.28 | |||
18 | A" | 3238 | 3046 | 17.32 | |||
19 | A" | 3185 | 2996 | 2.39 | |||
20 | A" | 1539 | 1448 | 7.19 | |||
21 | A" | 1308 | 1230 | 0.02 | |||
22 | A" | 1134 | 1067 | 0.16 | |||
23 | A" | 826 | 777 | 9.63 | |||
24 | A" | 645 | 606 | 102.89 | |||
25 | A" | 520 | 489 | 29.06 | |||
26 | A" | 221 | 208 | 0.00 | |||
27 | A" | 39 | 37 | 0.02 |
A | B | C |
---|---|---|
0.33419 | 0.12744 | 0.09549 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.567 | 0.000 |
C2 | -0.602 | -0.814 | 0.000 |
C3 | 0.450 | -1.912 | 0.000 |
O4 | -0.968 | 1.528 | 0.000 |
O5 | 1.191 | 0.835 | 0.000 |
H6 | -1.255 | -0.882 | 0.872 |
H7 | -1.255 | -0.882 | -0.872 |
H8 | -0.031 | -2.890 | 0.000 |
H9 | 1.087 | -1.839 | -0.879 |
H10 | 1.087 | -1.839 | 0.879 |
H11 | -0.504 | 2.383 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5058 | 2.5194 | 1.3649 | 1.2211 | 2.1062 | 2.1062 | 3.4563 | 2.7823 | 2.7823 | 1.8854 | C2 | 1.5058 | 1.5210 | 2.3707 | 2.4360 | 1.0920 | 1.0920 | 2.1529 | 2.1624 | 2.1624 | 3.1985 | C3 | 2.5194 | 1.5210 | 3.7217 | 2.8456 | 2.1750 | 2.1750 | 1.0891 | 1.0882 | 1.0882 | 4.4003 | O4 | 1.3649 | 2.3707 | 3.7217 | 2.2682 | 2.5796 | 2.5796 | 4.5164 | 4.0419 | 4.0419 | 0.9727 | O5 | 1.2211 | 2.4360 | 2.8456 | 2.2682 | 3.1139 | 3.1139 | 3.9200 | 2.8168 | 2.8168 | 2.2960 | H6 | 2.1062 | 1.0920 | 2.1750 | 2.5796 | 3.1139 | 1.7442 | 2.5080 | 3.0773 | 2.5302 | 3.4625 | H7 | 2.1062 | 1.0920 | 2.1750 | 2.5796 | 3.1139 | 1.7442 | 2.5080 | 2.5302 | 3.0773 | 3.4625 | H8 | 3.4563 | 2.1529 | 1.0891 | 4.5164 | 3.9200 | 2.5080 | 2.5080 | 1.7681 | 1.7681 | 5.2941 | H9 | 2.7823 | 2.1624 | 1.0882 | 4.0419 | 2.8168 | 3.0773 | 2.5302 | 1.7681 | 1.7586 | 4.5970 | H10 | 2.7823 | 2.1624 | 1.0882 | 4.0419 | 2.8168 | 2.5302 | 3.0773 | 1.7681 | 1.7586 | 4.5970 | H11 | 1.8854 | 3.1985 | 4.4003 | 0.9727 | 2.2960 | 3.4625 | 3.4625 | 5.2941 | 4.5970 | 4.5970 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.685 | C1 | C2 | H6 | 107.261 | |
C1 | C2 | H7 | 107.261 | C1 | O4 | H11 | 106.308 | |
C2 | C1 | O4 | 111.249 | C2 | C1 | O5 | 126.260 | |
C2 | C3 | H8 | 110.046 | C2 | C3 | H9 | 110.858 | |
C2 | C3 | H10 | 110.858 | C3 | C2 | H6 | 111.633 | |
C3 | C2 | H7 | 111.633 | O4 | C1 | O5 | 122.491 | |
H6 | C2 | H7 | 105.996 | H8 | C3 | H9 | 108.594 | |
H8 | C3 | H10 | 108.594 | H9 | C3 | H10 | 107.812 |