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 | C2v | 1A1 |
hartrees | |
---|---|
Energy at 0K | -116.332495 |
Energy at 298.15K | -116.335715 |
HF Energy | -115.850606 |
Nuclear repulsion energy | 63.659493 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3352 | 3180 | 0.10 | 148.23 | 0.15 | 0.26 |
2 | A1 | 3113 | 2953 | 54.56 | 132.05 | 0.15 | 0.26 |
3 | A1 | 1693 | 1606 | 14.60 | 22.26 | 0.17 | 0.29 |
4 | A1 | 1541 | 1462 | 1.69 | 14.17 | 0.24 | 0.38 |
5 | A1 | 1182 | 1121 | 0.24 | 10.48 | 0.16 | 0.28 |
6 | A1 | 941 | 893 | 4.87 | 5.88 | 0.55 | 0.71 |
7 | A2 | 1033 | 980 | 0.00 | 8.62 | 0.75 | 0.86 |
8 | A2 | 845 | 801 | 0.00 | 0.00 | 0.75 | 0.86 |
9 | B1 | 3193 | 3029 | 43.52 | 88.31 | 0.75 | 0.86 |
10 | B1 | 1128 | 1070 | 1.68 | 2.19 | 0.75 | 0.86 |
11 | B1 | 591 | 560 | 79.66 | 0.92 | 0.75 | 0.86 |
12 | B2 | 3306 | 3136 | 0.55 | 73.91 | 0.75 | 0.86 |
13 | B2 | 1085 | 1029 | 26.58 | 0.22 | 0.75 | 0.86 |
14 | B2 | 1041 | 988 | 32.10 | 0.01 | 0.75 | 0.86 |
15 | B2 | 808 | 767 | 12.75 | 15.18 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.99506 | 0.73139 | 0.46046 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.863 |
C2 | 0.000 | 0.652 | -0.501 |
C3 | 0.000 | -0.652 | -0.501 |
H4 | 0.000 | 1.585 | -1.038 |
H5 | 0.000 | -1.585 | -1.038 |
H6 | 0.916 | 0.000 | 1.454 |
H7 | -0.916 | 0.000 | 1.454 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5109 | 1.5109 | 2.4749 | 2.4749 | 1.0897 | 1.0897 | C2 | 1.5109 | 1.3032 | 1.0769 | 2.3000 | 2.2542 | 2.2542 | C3 | 1.5109 | 1.3032 | 2.3000 | 1.0769 | 2.2542 | 2.2542 | H4 | 2.4749 | 1.0769 | 2.3000 | 3.1693 | 3.0918 | 3.0918 | H5 | 2.4749 | 2.3000 | 1.0769 | 3.1693 | 3.0918 | 3.0918 | H6 | 1.0897 | 2.2542 | 2.2542 | 3.0918 | 3.0918 | 1.8312 | H7 | 1.0897 | 2.2542 | 2.2542 | 3.0918 | 3.0918 | 1.8312 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 64.453 | C1 | C2 | H4 | 145.509 | |
C1 | C3 | C2 | 64.453 | C1 | C3 | H5 | 145.509 | |
C2 | C1 | C3 | 51.095 | C2 | C1 | H6 | 119.290 | |
C2 | C1 | H7 | 119.290 | C2 | C3 | H5 | 150.038 | |
C3 | C1 | H6 | 119.290 | C3 | C1 | H7 | 119.290 | |
C3 | C2 | H4 | 150.038 | H6 | C1 | H7 | 114.326 |