Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -302.881154 |
Energy at 298.15K | -302.887356 |
HF Energy | -302.283014 |
Nuclear repulsion energy | 185.403534 |
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' | 3150 | 3022 | 27.94 | |||
2 | A' | 3079 | 2954 | 20.08 | |||
3 | A' | 1562 | 1498 | 0.32 | |||
4 | A' | 1358 | 1303 | 0.09 | |||
5 | A' | 1220 | 1170 | 1.34 | |||
6 | A' | 989 | 949 | 3.87 | |||
7 | A' | 896 | 860 | 18.84 | |||
8 | A' | 880 | 844 | 0.46 | |||
9 | A' | 789 | 757 | 1.74 | |||
10 | A' | 644 | 618 | 1.77 | |||
11 | A' | 337 | 323 | 5.54 | |||
12 | A" | 3130 | 3003 | 0.10 | |||
13 | A" | 3070 | 2945 | 17.90 | |||
14 | A" | 1548 | 1486 | 1.17 | |||
15 | A" | 1377 | 1321 | 3.21 | |||
16 | A" | 1252 | 1201 | 0.13 | |||
17 | A" | 1136 | 1090 | 0.01 | |||
18 | A" | 962 | 923 | 3.14 | |||
19 | A" | 717 | 688 | 25.28 | |||
20 | A" | 676 | 649 | 0.04 | |||
21 | A" | 47 | 45 | 3.28 |
A | B | C |
---|---|---|
0.25039 | 0.23491 | 0.13540 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.546 | -1.122 | 0.000 |
O2 | 0.136 | -0.489 | 1.139 |
O3 | 0.136 | -0.489 | -1.139 |
C4 | 0.136 | 0.933 | 0.789 |
C5 | 0.136 | 0.933 | -0.789 |
H6 | 1.038 | 1.370 | 1.231 |
H7 | 1.038 | 1.370 | -1.231 |
H8 | -0.757 | 1.433 | 1.186 |
H9 | -0.757 | 1.433 | -1.186 |
O1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4703 | 1.4703 | 2.3042 | 2.3042 | 3.1988 | 3.1988 | 2.8248 | 2.8248 | O2 | 1.4703 | 2.2770 | 1.4644 | 2.3955 | 2.0685 | 3.1437 | 2.1206 | 3.1464 | O3 | 1.4703 | 2.2770 | 2.3955 | 1.4644 | 3.1437 | 2.0685 | 3.1464 | 2.1206 | C4 | 2.3042 | 1.4644 | 2.3955 | 1.5784 | 1.0951 | 2.2547 | 1.0985 | 2.2253 | C5 | 2.3042 | 2.3955 | 1.4644 | 1.5784 | 2.2547 | 1.0951 | 2.2253 | 1.0985 | H6 | 3.1988 | 2.0685 | 3.1437 | 1.0951 | 2.2547 | 2.4611 | 1.7971 | 3.0114 | H7 | 3.1988 | 3.1437 | 2.0685 | 2.2547 | 1.0951 | 2.4611 | 3.0114 | 1.7971 | H8 | 2.8248 | 2.1206 | 3.1464 | 1.0985 | 2.2253 | 1.7971 | 3.0114 | 2.3727 | H9 | 2.8248 | 3.1464 | 2.1206 | 2.2253 | 1.0985 | 3.0114 | 1.7971 | 2.3727 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 103.469 | O1 | O3 | C5 | 103.469 | |
O2 | O1 | O3 | 101.489 | O2 | C4 | C5 | 103.799 | |
O2 | C4 | H6 | 106.952 | O2 | C4 | H8 | 110.867 | |
O3 | C5 | C4 | 103.799 | O3 | C5 | H7 | 106.952 | |
O3 | C5 | H9 | 110.867 | C4 | C5 | H7 | 113.766 | |
C4 | C5 | H9 | 111.194 | C5 | C4 | H6 | 113.766 | |
C5 | C4 | H8 | 111.194 | H6 | C4 | H8 | 110.020 | |
H7 | C5 | H9 | 110.020 |