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 | -152.275272 |
Energy at 298.15K | -152.281839 |
HF Energy | -152.129568 |
Nuclear repulsion energy | 79.838530 |
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' | 3870 | 3374 | 46.89 | 46.52 | 0.31 | 0.47 |
2 | A' | 3562 | 3106 | 1.99 | 25.54 | 0.75 | 0.86 |
3 | A' | 3381 | 2948 | 1.39 | 34.84 | 0.02 | 0.04 |
4 | A' | 3328 | 2901 | 14.06 | 33.34 | 0.16 | 0.28 |
5 | A' | 1747 | 1524 | 0.75 | 0.58 | 0.72 | 0.83 |
6 | A' | 1725 | 1504 | 2.95 | 24.88 | 0.75 | 0.86 |
7 | A' | 1676 | 1461 | 7.41 | 7.13 | 0.72 | 0.84 |
8 | A' | 1601 | 1396 | 1.71 | 2.67 | 0.75 | 0.85 |
9 | A' | 1467 | 1279 | 32.60 | 8.26 | 0.75 | 0.86 |
10 | A' | 1251 | 1090 | 1.16 | 5.58 | 0.50 | 0.67 |
11 | A' | 1146 | 999 | 7.08 | 3.42 | 0.36 | 0.52 |
12 | A' | 1002 | 874 | 0.20 | 6.52 | 0.30 | 0.47 |
13 | A' | 410 | 357 | 5.19 | 0.36 | 0.66 | 0.80 |
14 | A" | 3565 | 3108 | 2.33 | 21.06 | 0.75 | 0.86 |
15 | A" | 3433 | 2993 | 19.83 | 29.59 | 0.75 | 0.86 |
16 | A" | 1722 | 1501 | 0.75 | 15.92 | 0.75 | 0.86 |
17 | A" | 1417 | 1236 | 0.03 | 13.31 | 0.75 | 0.86 |
18 | A" | 1258 | 1097 | 7.99 | 3.69 | 0.75 | 0.86 |
19 | A" | 895 | 780 | 0.00 | 0.01 | 0.75 | 0.86 |
20 | A" | 355 | 309 | 64.03 | 7.56 | 0.75 | 0.86 |
21 | A" | 209 | 183 | 1.94 | 0.04 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.11995 | 0.29759 | 0.25844 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.201 | -0.432 | 0.000 |
C2 | 0.000 | 0.565 | 0.000 |
O3 | -1.236 | -0.217 | 0.000 |
H4 | -1.937 | 0.519 | 0.000 |
H5 | 2.155 | 0.121 | 0.000 |
H6 | 1.165 | -1.075 | 0.895 |
H7 | 1.165 | -1.075 | -0.895 |
H8 | 0.068 | 1.226 | 0.897 |
H9 | 0.068 | 1.226 | -0.897 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5604 | 2.4459 | 3.2786 | 1.1030 | 1.1028 | 1.1028 | 2.1990 | 2.1990 | C2 | 1.5604 | 1.4626 | 1.9377 | 2.2003 | 2.2016 | 2.2016 | 1.1162 | 1.1162 | O3 | 2.4459 | 1.4626 | 1.0167 | 3.4078 | 2.7016 | 2.7016 | 2.1416 | 2.1416 | H4 | 3.2786 | 1.9377 | 1.0167 | 4.1115 | 3.6003 | 3.6003 | 2.3073 | 2.3073 | H5 | 1.1030 | 2.2003 | 3.4078 | 4.1115 | 1.7925 | 1.7925 | 2.5262 | 2.5262 | H6 | 1.1028 | 2.2016 | 2.7016 | 3.6003 | 1.7925 | 1.7897 | 2.5491 | 3.1158 | H7 | 1.1028 | 2.2016 | 2.7016 | 3.6003 | 1.7925 | 1.7897 | 3.1158 | 2.5491 | H8 | 2.1990 | 1.1162 | 2.1416 | 2.3073 | 2.5262 | 2.5491 | 3.1158 | 1.7939 | H9 | 2.1990 | 1.1162 | 2.1416 | 2.3073 | 2.5262 | 3.1158 | 2.5491 | 1.7939 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 107.974 | C1 | C2 | H8 | 109.361 | |
C1 | C2 | H9 | 109.361 | C2 | C1 | H5 | 110.219 | |
C2 | C1 | H6 | 110.337 | C2 | C1 | H7 | 110.337 | |
C2 | O3 | H4 | 101.281 | O3 | C2 | H8 | 111.588 | |
O3 | C2 | H9 | 111.588 | H5 | C1 | H6 | 108.710 | |
H5 | C1 | H7 | 108.710 | H6 | C1 | H7 | 108.477 | |
H8 | C2 | H9 | 106.942 |