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 | C2v | 1A1 |
hartrees | |
---|---|
Energy at 0K | -116.276105 |
Energy at 298.15K | -116.279319 |
HF Energy | -115.850448 |
Nuclear repulsion energy | 63.598243 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3345 | 3179 | 0.08 | 149.05 | 0.15 | 0.26 |
2 | A1 | 3106 | 2952 | 54.71 | 132.28 | 0.15 | 0.26 |
3 | A1 | 1689 | 1605 | 14.89 | 22.05 | 0.17 | 0.29 |
4 | A1 | 1540 | 1463 | 1.70 | 14.36 | 0.23 | 0.38 |
5 | A1 | 1179 | 1120 | 0.25 | 10.51 | 0.16 | 0.27 |
6 | A1 | 940 | 894 | 4.72 | 5.99 | 0.55 | 0.71 |
7 | A2 | 1032 | 981 | 0.00 | 8.63 | 0.75 | 0.86 |
8 | A2 | 839 | 798 | 0.00 | 0.00 | 0.75 | 0.86 |
9 | B1 | 3187 | 3028 | 43.86 | 88.49 | 0.75 | 0.86 |
10 | B1 | 1127 | 1071 | 1.66 | 2.22 | 0.75 | 0.86 |
11 | B1 | 587 | 558 | 79.72 | 0.93 | 0.75 | 0.86 |
12 | B2 | 3299 | 3135 | 0.47 | 74.61 | 0.75 | 0.86 |
13 | B2 | 1083 | 1029 | 26.80 | 0.24 | 0.75 | 0.86 |
14 | B2 | 1040 | 988 | 31.92 | 0.02 | 0.75 | 0.86 |
15 | B2 | 805 | 765 | 12.41 | 15.20 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.99365 | 0.72957 | 0.45947 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.864 |
C2 | 0.000 | 0.652 | -0.501 |
C3 | 0.000 | -0.652 | -0.501 |
H4 | 0.000 | 1.585 | -1.040 |
H5 | 0.000 | -1.585 | -1.040 |
H6 | 0.916 | 0.000 | 1.455 |
H7 | -0.916 | 0.000 | 1.455 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5129 | 1.5129 | 2.4774 | 2.4774 | 1.0901 | 1.0901 | C2 | 1.5129 | 1.3044 | 1.0774 | 2.3014 | 2.2563 | 2.2563 | C3 | 1.5129 | 1.3044 | 2.3014 | 1.0774 | 2.2563 | 2.2563 | H4 | 2.4774 | 1.0774 | 2.3014 | 3.1707 | 3.0945 | 3.0945 | H5 | 2.4774 | 2.3014 | 1.0774 | 3.1707 | 3.0945 | 3.0945 | H6 | 1.0901 | 2.2563 | 2.2563 | 3.0945 | 3.0945 | 1.8321 | H7 | 1.0901 | 2.2563 | 2.2563 | 3.0945 | 3.0945 | 1.8321 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 64.465 | C1 | C2 | H4 | 145.527 | |
C1 | C3 | C2 | 64.465 | C1 | C3 | H5 | 145.527 | |
C2 | C1 | C3 | 51.071 | C2 | C1 | H6 | 119.287 | |
C2 | C1 | H7 | 119.287 | C2 | C3 | H5 | 150.009 | |
C3 | C1 | H6 | 119.287 | C3 | C1 | H7 | 119.287 | |
C3 | C2 | H4 | 150.009 | H6 | C1 | H7 | 114.340 |