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 | -153.852438 |
Energy at 298.15K | |
HF Energy | -153.460706 |
Nuclear repulsion energy | 74.050287 |
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' | 3218 | 2980 | 24.26 | |||
2 | A' | 3142 | 2908 | 11.92 | |||
3 | A' | 3083 | 2854 | 23.97 | |||
4 | A' | 1579 | 1462 | 5.23 | |||
5 | A' | 1521 | 1408 | 17.52 | |||
6 | A' | 1497 | 1386 | 9.70 | |||
7 | A' | 1451 | 1343 | 5.80 | |||
8 | A' | 1163 | 1077 | 6.38 | |||
9 | A' | 1127 | 1043 | 19.14 | |||
10 | A' | 940 | 870 | 0.60 | |||
11 | A' | 442 | 409 | 6.42 | |||
12 | A" | 3230 | 2990 | 24.23 | |||
13 | A" | 3117 | 2886 | 11.48 | |||
14 | A" | 1568 | 1452 | 3.16 | |||
15 | A" | 1323 | 1225 | 0.68 | |||
16 | A" | 910 | 843 | 0.02 | |||
17 | A" | 274 | 254 | 8.16 | |||
18 | A" | 160i | 148i | 22.41 |
A | B | C |
---|---|---|
1.29230 | 0.32147 | 0.28452 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.052 | -0.568 | 0.000 |
C2 | 0.000 | 0.528 | 0.000 |
O3 | -1.306 | 0.051 | 0.000 |
H4 | 2.057 | -0.141 | 0.000 |
H5 | 0.943 | -1.197 | 0.884 |
H6 | 0.943 | -1.197 | -0.884 |
H7 | 0.095 | 1.184 | 0.875 |
H8 | 0.095 | 1.184 | -0.875 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5192 | 2.4375 | 1.0919 | 1.0903 | 1.0903 | 2.1798 | 2.1798 | C2 | 1.5192 | 1.3903 | 2.1632 | 2.1557 | 2.1557 | 1.0979 | 1.0979 | O3 | 2.4375 | 1.3903 | 3.3683 | 2.7195 | 2.7195 | 2.0033 | 2.0033 | H4 | 1.0919 | 2.1632 | 3.3683 | 1.7711 | 1.7711 | 2.5243 | 2.5243 | H5 | 1.0903 | 2.1557 | 2.7195 | 1.7711 | 1.7673 | 2.5280 | 3.0796 | H6 | 1.0903 | 2.1557 | 2.7195 | 1.7711 | 1.7673 | 3.0796 | 2.5280 | H7 | 2.1798 | 1.0979 | 2.0033 | 2.5243 | 2.5280 | 3.0796 | 1.7502 | H8 | 2.1798 | 1.0979 | 2.0033 | 2.5243 | 3.0796 | 2.5280 | 1.7502 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 113.742 | C1 | C2 | H7 | 111.789 | |
C1 | C2 | H8 | 111.789 | C2 | C1 | H4 | 110.823 | |
C2 | C1 | H5 | 110.323 | C2 | C1 | H6 | 110.323 | |
O3 | C2 | H7 | 106.652 | O3 | C2 | H8 | 106.652 | |
H4 | C1 | H5 | 108.508 | H4 | C1 | H6 | 108.508 | |
H5 | C1 | H6 | 108.284 | H7 | C2 | H8 | 105.704 |
Electronic state