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 | -552.037151 |
Energy at 298.15K | -552.041458 |
HF Energy | -551.344482 |
Nuclear repulsion energy | 202.555553 |
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 | 3284 | 3120 | 2.01 | |||
2 | A1 | 3255 | 3093 | 2.11 | |||
3 | A1 | 1448 | 1376 | 9.67 | |||
4 | A1 | 1402 | 1332 | 2.43 | |||
5 | A1 | 1103 | 1048 | 6.11 | |||
6 | A1 | 1075 | 1021 | 2.01 | |||
7 | A1 | 882 | 838 | 25.84 | |||
8 | A1 | 625 | 594 | 0.00 | |||
9 | A2 | 839 | 797 | 0.00 | |||
10 | A2 | 646 | 614 | 0.00 | |||
11 | A2 | 518 | 492 | 0.00 | |||
12 | B1 | 825 | 784 | 0.01 | |||
13 | B1 | 705 | 669 | 141.69 | |||
14 | B1 | 445 | 423 | 2.34 | |||
15 | B2 | 3281 | 3117 | 0.07 | |||
16 | B2 | 3241 | 3080 | 3.42 | |||
17 | B2 | 1529 | 1453 | 0.00 | |||
18 | B2 | 1282 | 1218 | 10.35 | |||
19 | B2 | 1107 | 1051 | 4.78 | |||
20 | B2 | 903 | 858 | 1.04 | |||
21 | B2 | 775 | 737 | 0.42 |
A | B | C |
---|---|---|
0.26948 | 0.17956 | 0.10776 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.190 |
C2 | 0.000 | 1.233 | 0.001 |
C3 | 0.000 | -1.233 | 0.001 |
C4 | 0.000 | 0.710 | -1.276 |
C5 | 0.000 | -0.710 | -1.276 |
H6 | 0.000 | 2.273 | 0.298 |
H7 | 0.000 | -2.273 | 0.298 |
H8 | 0.000 | 1.325 | -2.169 |
H9 | 0.000 | -1.325 | -2.169 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
S1 | 1.7130 | 1.7130 | 2.5667 | 2.5667 | 2.4418 | 2.4418 | 3.6109 | 3.6109 | C2 | 1.7130 | 2.4662 | 1.3803 | 2.3257 | 1.0815 | 3.5187 | 2.1719 | 3.3546 | C3 | 1.7130 | 2.4662 | 2.3257 | 1.3803 | 3.5187 | 1.0815 | 3.3546 | 2.1719 | C4 | 2.5667 | 1.3803 | 2.3257 | 1.4205 | 2.2184 | 3.3733 | 1.0838 | 2.2224 | C5 | 2.5667 | 2.3257 | 1.3803 | 1.4205 | 3.3733 | 2.2184 | 2.2224 | 1.0838 | H6 | 2.4418 | 1.0815 | 3.5187 | 2.2184 | 3.3733 | 4.5461 | 2.6429 | 4.3627 | H7 | 2.4418 | 3.5187 | 1.0815 | 3.3733 | 2.2184 | 4.5461 | 4.3627 | 2.6429 | H8 | 3.6109 | 2.1719 | 3.3546 | 1.0838 | 2.2224 | 2.6429 | 4.3627 | 2.6502 | H9 | 3.6109 | 3.3546 | 2.1719 | 2.2224 | 1.0838 | 4.3627 | 2.6429 | 2.6502 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C4 | 111.698 | S1 | C2 | H6 | 120.103 | |
S1 | C3 | C5 | 111.698 | S1 | C3 | H7 | 120.103 | |
C2 | S1 | C3 | 92.087 | C2 | C4 | C5 | 112.259 | |
C2 | C4 | H8 | 123.180 | C3 | C5 | C4 | 112.259 | |
C3 | C5 | H9 | 123.180 | C4 | C2 | H6 | 128.200 | |
C4 | C5 | H9 | 124.561 | C5 | C3 | H7 | 128.200 | |
C5 | C4 | H8 | 124.561 |