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 | -190.059307 |
Energy at 298.15K | -190.062658 |
HF Energy | -189.647794 |
Nuclear repulsion energy | 100.430342 |
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' | 3537 | 3439 | 4.43 | |||
2 | A' | 3203 | 3115 | 5.81 | |||
3 | A' | 3107 | 3021 | 10.66 | |||
4 | A' | 2044 | 1987 | 17.36 | |||
5 | A' | 1558 | 1515 | 7.31 | |||
6 | A' | 1447 | 1407 | 42.06 | |||
7 | A' | 1342 | 1305 | 7.06 | |||
8 | A' | 1189 | 1157 | 66.05 | |||
9 | A' | 966 | 940 | 54.71 | |||
10 | A' | 937 | 911 | 106.58 | |||
11 | A' | 607 | 590 | 22.95 | |||
12 | A' | 186 | 181 | 0.44 | |||
13 | A" | 3171 | 3083 | 10.28 | |||
14 | A" | 1106 | 1075 | 0.13 | |||
15 | A" | 938 | 912 | 25.72 | |||
16 | A" | 627 | 609 | 0.32 | |||
17 | A" | 382 | 372 | 168.59 | |||
18 | A" | 235 | 228 | 4.92 |
A | B | C |
---|---|---|
1.40263 | 0.14099 | 0.13156 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.677 | -0.465 | 0.000 |
C2 | 0.000 | 0.665 | 0.000 |
C3 | -0.694 | 1.787 | 0.000 |
O4 | 0.146 | -1.782 | 0.000 |
H5 | 1.762 | -0.502 | 0.000 |
H6 | -0.993 | 2.283 | 0.925 |
H7 | -0.993 | 2.283 | -0.925 |
H8 | -0.844 | -1.727 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3174 | 2.6365 | 1.4200 | 1.0859 | 3.3461 | 3.3461 | 1.9762 | C2 | 1.3174 | 1.3191 | 2.4517 | 2.1134 | 2.1117 | 2.1117 | 2.5368 | C3 | 2.6365 | 1.3191 | 3.6668 | 3.3569 | 1.0916 | 1.0916 | 3.5176 | O4 | 1.4200 | 2.4517 | 3.6668 | 2.0621 | 4.3219 | 4.3219 | 0.9913 | H5 | 1.0859 | 2.1134 | 3.3569 | 2.0621 | 4.0250 | 4.0250 | 2.8798 | H6 | 3.3461 | 2.1117 | 1.0916 | 4.3219 | 4.0250 | 1.8505 | 4.1182 | H7 | 3.3461 | 2.1117 | 1.0916 | 4.3219 | 4.0250 | 1.8505 | 4.1182 | H8 | 1.9762 | 2.5368 | 3.5176 | 0.9913 | 2.8798 | 4.1182 | 4.1182 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 179.196 | C1 | O4 | H8 | 108.774 | |
C2 | C1 | O4 | 127.132 | C2 | C1 | H5 | 122.834 | |
C2 | C3 | H6 | 122.043 | C2 | C3 | H7 | 122.043 | |
O4 | C1 | H5 | 110.034 | H6 | C3 | H7 | 115.910 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.081 | |||
2 | C | -0.144 | |||
3 | C | -0.410 | |||
4 | O | -0.653 | |||
5 | H | 0.263 | |||
6 | H | 0.235 | |||
7 | H | 0.235 | |||
8 | H | 0.393 |
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|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 90.328 |
---|---|
(<r2>)1/2 | 9.504 |