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 | -24.770481 |
Energy at 298.15K | |
HF Energy | -24.399406 |
Nuclear repulsion energy | 43.457543 |
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 | 3206 | 3044 | 20.99 | 93.02 | 0.72 | 0.84 |
2 | A1 | 3084 | 2928 | 39.03 | 256.19 | 0.01 | 0.01 |
3 | A1 | 1514 | 1437 | 0.21 | 22.92 | 0.74 | 0.85 |
4 | A1 | 1416 | 1345 | 1.98 | 0.95 | 0.32 | 0.48 |
5 | A1 | 1081 | 1026 | 20.95 | 12.69 | 0.59 | 0.74 |
6 | A1 | 731 | 694 | 3.42 | 23.55 | 0.14 | 0.24 |
7 | A1 | 267 | 253 | 0.12 | 2.46 | 0.65 | 0.79 |
8 | A2 | 3194 | 3032 | 0.00 | 6.29 | 0.75 | 0.86 |
9 | A2 | 1487 | 1412 | 0.00 | 33.00 | 0.75 | 0.86 |
10 | A2 | 983 | 934 | 0.00 | 16.43 | 0.75 | 0.86 |
11 | A2 | 168 | 159 | 0.00 | 0.66 | 0.75 | 0.86 |
12 | B1 | 3187 | 3026 | 53.36 | 98.91 | 0.75 | 0.86 |
13 | B1 | 1496 | 1420 | 17.52 | 0.16 | 0.75 | 0.86 |
14 | B1 | 1020 | 968 | 10.50 | 6.62 | 0.75 | 0.86 |
15 | B1 | 193 | 183 | 1.23 | 0.36 | 0.75 | 0.86 |
16 | B2 | 3207 | 3044 | 7.48 | 45.00 | 0.75 | 0.86 |
17 | B2 | 3089 | 2932 | 39.94 | 0.42 | 0.75 | 0.86 |
18 | B2 | 1506 | 1430 | 16.36 | 0.18 | 0.75 | 0.86 |
19 | B2 | 1390 | 1320 | 4.73 | 4.10 | 0.75 | 0.86 |
20 | B2 | 940 | 893 | 0.23 | 2.47 | 0.75 | 0.86 |
21 | B2 | 786 | 746 | 0.19 | 13.47 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.57338 | 0.25083 | 0.18722 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.673 |
C2 | 0.000 | 1.380 | -0.522 |
C3 | 0.000 | -1.380 | -0.522 |
H4 | 0.000 | 2.317 | 0.060 |
H5 | 0.000 | -2.317 | 0.060 |
H6 | 0.902 | 1.353 | -1.157 |
H7 | -0.902 | 1.353 | -1.157 |
H8 | -0.902 | -1.353 | -1.157 |
H9 | 0.902 | -1.353 | -1.157 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
S1 | 1.8259 | 1.8259 | 2.3964 | 2.3964 | 2.4487 | 2.4487 | 2.4487 | 2.4487 | C2 | 1.8259 | 2.7605 | 1.1025 | 3.7424 | 1.1038 | 1.1038 | 2.9479 | 2.9479 | C3 | 1.8259 | 2.7605 | 3.7424 | 1.1025 | 2.9479 | 2.9479 | 1.1038 | 1.1038 | H4 | 2.3964 | 1.1025 | 3.7424 | 4.6332 | 1.7955 | 1.7955 | 3.9705 | 3.9705 | H5 | 2.3964 | 3.7424 | 1.1025 | 4.6332 | 3.9705 | 3.9705 | 1.7955 | 1.7955 | H6 | 2.4487 | 1.1038 | 2.9479 | 1.7955 | 3.9705 | 1.8047 | 3.2532 | 2.7067 | H7 | 2.4487 | 1.1038 | 2.9479 | 1.7955 | 3.9705 | 1.8047 | 2.7067 | 3.2532 | H8 | 2.4487 | 2.9479 | 1.1038 | 3.9705 | 1.7955 | 3.2532 | 2.7067 | 1.8047 | H9 | 2.4487 | 2.9479 | 1.1038 | 3.9705 | 1.7955 | 2.7067 | 3.2532 | 1.8047 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | H4 | 107.239 | S1 | C2 | H6 | 110.994 | |
S1 | C2 | H7 | 110.994 | S1 | C3 | H5 | 107.239 | |
S1 | C3 | H8 | 110.994 | S1 | C3 | H9 | 110.994 | |
C2 | S1 | C3 | 98.216 | H4 | C2 | H6 | 108.936 | |
H4 | C2 | H7 | 108.936 | H5 | C3 | H8 | 108.936 | |
H5 | C3 | H9 | 108.936 | H6 | C2 | H7 | 109.670 | |
H8 | C3 | H9 | 109.670 |
Electronic state