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 | -191.449438 |
Energy at 298.15K | -191.452871 |
HF Energy | -190.763439 |
Nuclear repulsion energy | 101.908615 |
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' | 3874 | 3675 | 43.32 | |||
2 | A' | 3245 | 3078 | 4.50 | |||
3 | A' | 3155 | 2993 | 13.05 | |||
4 | A' | 2051 | 1946 | 43.60 | |||
5 | A' | 1511 | 1433 | 48.63 | |||
6 | A' | 1432 | 1359 | 48.76 | |||
7 | A' | 1312 | 1245 | 11.28 | |||
8 | A' | 1210 | 1148 | 128.83 | |||
9 | A' | 994 | 943 | 101.45 | |||
10 | A' | 913 | 866 | 34.28 | |||
11 | A' | 623 | 591 | 23.96 | |||
12 | A' | 209 | 198 | 0.54 | |||
13 | A" | 3239 | 3073 | 5.47 | |||
14 | A" | 1036 | 983 | 1.65 | |||
15 | A" | 908 | 861 | 28.02 | |||
16 | A" | 634 | 601 | 0.03 | |||
17 | A" | 403 | 382 | 113.42 | |||
18 | A" | 254 | 241 | 6.03 |
A | B | C |
---|---|---|
1.46324 | 0.14462 | 0.13528 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.660 | -0.493 | 0.000 |
C2 | 0.000 | 0.644 | 0.000 |
C3 | -0.652 | 1.785 | 0.000 |
O4 | 0.115 | -1.751 | 0.000 |
H5 | 1.743 | -0.526 | 0.000 |
H6 | -0.932 | 2.279 | 0.928 |
H7 | -0.932 | 2.279 | -0.928 |
H8 | -0.841 | -1.639 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3152 | 2.6294 | 1.3708 | 1.0841 | 3.3288 | 3.3288 | 1.8879 | C2 | 1.3152 | 1.3143 | 2.3984 | 2.0996 | 2.0980 | 2.0980 | 2.4335 | C3 | 2.6294 | 1.3143 | 3.6188 | 3.3287 | 1.0876 | 1.0876 | 3.4297 | O4 | 1.3708 | 2.3984 | 3.6188 | 2.0381 | 4.2662 | 4.2662 | 0.9621 | H5 | 1.0841 | 2.0996 | 3.3287 | 2.0381 | 3.9855 | 3.9855 | 2.8137 | H6 | 3.3288 | 2.0980 | 1.0876 | 4.2662 | 3.9855 | 1.8557 | 4.0278 | H7 | 3.3288 | 2.0980 | 1.0876 | 4.2662 | 3.9855 | 1.8557 | 4.0278 | H8 | 1.8879 | 2.4335 | 3.4297 | 0.9621 | 2.8137 | 4.0278 | 4.0278 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 179.663 | C1 | O4 | H8 | 106.735 | |
C2 | C1 | O4 | 126.480 | C2 | C1 | H5 | 121.811 | |
C2 | C3 | H6 | 121.447 | C2 | C3 | H7 | 121.447 | |
O4 | C1 | H5 | 111.709 | H6 | C3 | H7 | 117.105 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.130 | |||
2 | C | -0.182 | |||
3 | C | -0.196 | |||
4 | O | -0.406 | |||
5 | H | 0.135 | |||
6 | H | 0.132 | |||
7 | H | 0.132 | |||
8 | H | 0.256 |
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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> | 88.217 |
---|---|
(<r2>)1/2 | 9.392 |