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 | -261.254422 |
Energy at 298.15K | -261.255722 |
HF Energy | -260.933358 |
Nuclear repulsion energy | 139.282187 |
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' | 3849 | 3421 | 20.15 | |||
2 | A' | 3725 | 3311 | 99.57 | |||
3 | A' | 2242 | 1993 | 56.14 | |||
4 | A' | 1794 | 1595 | 50.72 | |||
5 | A' | 1531 | 1361 | 35.23 | |||
6 | A' | 1253 | 1114 | 203.60 | |||
7 | A' | 805 | 715 | 27.02 | |||
8 | A' | 765 | 680 | 10.05 | |||
9 | A' | 586 | 521 | 1.26 | |||
10 | A' | 479 | 425 | 18.92 | |||
11 | A' | 179 | 159 | 1.43 | |||
12 | A" | 744 | 662 | 16.40 | |||
13 | A" | 681 | 605 | 9.45 | |||
14 | A" | 615 | 547 | 65.22 | |||
15 | A" | 255 | 227 | 2.26 |
A | B | C |
---|---|---|
0.37255 | 0.12887 | 0.09575 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.502 | 0.000 |
C2 | -0.282 | -0.976 | 0.000 |
C3 | -0.556 | -2.169 | 0.000 |
O4 | 1.397 | 0.733 | 0.000 |
O5 | -0.849 | 1.434 | 0.000 |
H6 | -0.790 | -3.226 | 0.000 |
H7 | 1.432 | 1.752 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5044 | 2.7284 | 1.4161 | 1.2609 | 3.8103 | 1.9011 | C2 | 1.5044 | 1.2244 | 2.3958 | 2.4758 | 2.3064 | 3.2219 | C3 | 2.7284 | 1.2244 | 3.4981 | 3.6154 | 1.0820 | 4.3965 | O4 | 1.4161 | 2.3958 | 3.4981 | 2.3529 | 4.5225 | 1.0197 | O5 | 1.2609 | 2.4758 | 3.6154 | 2.3529 | 4.6603 | 2.3032 | H6 | 3.8103 | 2.3064 | 1.0820 | 4.5225 | 4.6603 | 5.4511 | H7 | 1.9011 | 3.2219 | 4.3965 | 1.0197 | 2.3032 | 5.4511 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 177.901 | C1 | O4 | H7 | 101.367 | |
C2 | C1 | O4 | 110.200 | C2 | C1 | O5 | 126.871 | |
C2 | C3 | H6 | 179.569 | O4 | C1 | O5 | 122.929 |