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 | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -153.955176 |
Energy at 298.15K | -153.960203 |
HF Energy | -153.470951 |
Nuclear repulsion energy | 74.889613 |
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 | 3934 | 3707 | 53.72 | |||
2 | A | 3218 | 3033 | 52.23 | |||
3 | A | 3201 | 3016 | 4.61 | |||
4 | A | 3160 | 2978 | 18.49 | |||
5 | A | 3074 | 2897 | 28.61 | |||
6 | A | 1543 | 1454 | 1.68 | |||
7 | A | 1518 | 1430 | 8.75 | |||
8 | A | 1500 | 1413 | 22.78 | |||
9 | A | 1439 | 1356 | 2.27 | |||
10 | A | 1312 | 1236 | 126.29 | |||
11 | A | 1232 | 1161 | 43.47 | |||
12 | A | 1091 | 1028 | 27.36 | |||
13 | A | 1069 | 1007 | 12.04 | |||
14 | A | 956 | 901 | 11.30 | |||
15 | A | 665 | 627 | 14.72 | |||
16 | A | 421 | 397 | 11.01 | |||
17 | A | 352 | 331 | 146.84 | |||
18 | A | 190 | 179 | 6.68 |
A | B | C |
---|---|---|
1.51962 | 0.31568 | 0.27670 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.090 | 0.516 | -0.111 |
C2 | 1.228 | -0.168 | 0.013 |
O3 | -1.165 | -0.341 | 0.025 |
H4 | -0.227 | 1.518 | 0.283 |
H5 | 1.284 | -1.007 | -0.682 |
H6 | 2.036 | 0.527 | -0.214 |
H7 | 1.386 | -0.560 | 1.024 |
H8 | -1.984 | 0.162 | -0.020 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4893 | 1.3817 | 1.0855 | 2.1287 | 2.1278 | 2.1504 | 1.9294 | C2 | 1.4893 | 2.3991 | 2.2428 | 1.0906 | 1.0897 | 1.0961 | 3.2288 | O3 | 1.3817 | 2.3991 | 2.0979 | 2.6348 | 3.3250 | 2.7485 | 0.9619 | H4 | 1.0855 | 2.2428 | 2.0979 | 3.0964 | 2.5194 | 2.7329 | 2.2402 | H5 | 2.1287 | 1.0906 | 2.6348 | 3.0964 | 1.7712 | 1.7658 | 3.5333 | H6 | 2.1278 | 1.0897 | 3.3250 | 2.5194 | 1.7712 | 1.7712 | 4.0409 | H7 | 2.1504 | 1.0961 | 2.7485 | 2.7329 | 1.7658 | 1.7712 | 3.6013 | H8 | 1.9294 | 3.2288 | 0.9619 | 2.2402 | 3.5333 | 4.0409 | 3.6013 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.242 | C1 | C2 | H6 | 110.223 | |
C1 | C2 | H7 | 111.654 | C1 | O3 | H8 | 109.521 | |
C2 | C1 | O3 | 113.309 | C2 | C1 | H4 | 120.357 | |
O3 | C1 | H4 | 115.973 | H5 | C2 | H6 | 108.656 | |
H5 | C2 | H7 | 107.714 | H6 | C2 | H7 | 108.258 |