Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -381.585147 |
Energy at 298.15K | -381.590758 |
HF Energy | -381.428874 |
Nuclear repulsion energy | 58.611351 |
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 | 3158 | 3049 | 20.09 | |||
2 | A | 3043 | 2937 | 28.11 | |||
3 | A | 2303 | 2223 | 80.30 | |||
4 | A | 1506 | 1454 | 8.94 | |||
5 | A | 1414 | 1365 | 1.21 | |||
6 | A | 1135 | 1096 | 27.84 | |||
7 | A | 1036 | 1000 | 49.63 | |||
8 | A | 763 | 737 | 1.42 | |||
9 | A | 660 | 637 | 5.00 | |||
10 | A | 3157 | 3048 | 17.21 | |||
11 | A | 2308 | 2228 | 107.11 | |||
12 | A | 1511 | 1458 | 7.59 | |||
13 | A | 1077 | 1039 | 21.78 | |||
14 | A | 716 | 691 | 2.32 | |||
15 | A | 234 | 226 | 3.49 |
A | B | C |
---|---|---|
2.34322 | 0.37147 | 0.36658 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.070 | 1.225 | 0.000 |
P2 | 0.070 | -0.693 | 0.000 |
H3 | -0.944 | 1.654 | 0.000 |
H4 | 0.609 | 1.584 | 0.892 |
H5 | 0.609 | 1.584 | -0.892 |
H6 | -0.877 | -0.891 | -1.067 |
H7 | -0.877 | -0.891 | 1.067 |
C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.9183 | 1.1016 | 1.1021 | 1.1021 | 2.5521 | 2.5521 | P2 | 1.9183 | 2.5570 | 2.5043 | 2.5043 | 1.4405 | 1.4405 | H3 | 1.1016 | 2.5570 | 1.7927 | 1.7927 | 2.7603 | 2.7603 | H4 | 1.1021 | 2.5043 | 1.7927 | 1.7837 | 3.4887 | 2.8919 | H5 | 1.1021 | 2.5043 | 1.7927 | 1.7837 | 2.8919 | 3.4887 | H6 | 2.5521 | 1.4405 | 2.7603 | 3.4887 | 2.8919 | 2.1348 | H7 | 2.5521 | 1.4405 | 2.7603 | 2.8919 | 3.4887 | 2.1348 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 97.884 | C1 | P2 | H7 | 97.884 | |
P2 | C1 | H3 | 112.909 | P2 | C1 | H4 | 109.004 | |
P2 | C1 | H5 | 109.004 | H3 | C1 | H4 | 108.886 | |
H3 | C1 | H5 | 108.886 | H4 | C1 | H5 | 108.040 | |
H6 | P2 | H7 | 95.632 |
Electronic state