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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -78.908673 |
Energy at 298.15K | -78.912529 |
HF Energy | -78.603842 |
Nuclear repulsion energy | 36.655000 |
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' | 3209 | 3018 | 12.26 | |||
2 | A' | 3132 | 2945 | 23.26 | |||
3 | A' | 3051 | 2869 | 24.80 | |||
4 | A' | 1497 | 1407 | 1.26 | |||
5 | A' | 1480 | 1392 | 3.98 | |||
6 | A' | 1410 | 1326 | 0.25 | |||
7 | A' | 1092 | 1027 | 0.05 | |||
8 | A' | 991 | 932 | 0.21 | |||
9 | A' | 443 | 416 | 44.08 | |||
10 | A" | 3319 | 3120 | 12.31 | |||
11 | A" | 3176 | 2987 | 19.39 | |||
12 | A" | 1491 | 1402 | 4.03 | |||
13 | A" | 1204 | 1132 | 2.01 | |||
14 | A" | 811 | 763 | 1.40 | |||
15 | A" | 150 | 141 | 0.15 |
A | B | C |
---|---|---|
3.39213 | 0.74749 | 0.69325 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.014 | -0.700 | 0.000 |
C2 | -0.014 | 0.800 | 0.000 |
H3 | 1.016 | -1.109 | 0.000 |
H4 | -0.519 | -1.103 | 0.893 |
H5 | -0.519 | -1.103 | -0.893 |
H6 | 0.094 | 1.356 | -0.935 |
H7 | 0.094 | 1.356 | 0.935 |
C1 | C2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4998 | 1.1085 | 1.1025 | 1.1025 | 2.2612 | 2.2612 | C2 | 1.4998 | 2.1696 | 2.1622 | 2.1622 | 1.0930 | 1.0930 | H3 | 1.1085 | 2.1696 | 1.7762 | 1.7762 | 2.7935 | 2.7935 | H4 | 1.1025 | 2.1622 | 1.7762 | 1.7854 | 3.1250 | 2.5354 | H5 | 1.1025 | 2.1622 | 1.7762 | 1.7854 | 2.5354 | 3.1250 | H6 | 2.2612 | 1.0930 | 2.7935 | 3.1250 | 2.5354 | 1.8693 | H7 | 2.2612 | 1.0930 | 2.7935 | 2.5354 | 3.1250 | 1.8693 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 120.596 | C1 | C2 | H7 | 120.596 | |
C2 | C1 | H3 | 111.694 | C2 | C1 | H4 | 111.470 | |
C2 | C1 | H5 | 111.470 | H3 | C1 | H4 | 106.908 | |
H3 | C1 | H5 | 106.908 | H4 | C1 | H5 | 108.144 | |
H6 | C2 | H7 | 117.534 |