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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -154.580885 |
Energy at 298.15K | -154.587607 |
HF Energy | -154.091500 |
Nuclear repulsion energy | 81.690813 |
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' | 3860 | 3669 | 28.89 | 94.24 | 0.29 | 0.45 |
2 | A' | 3203 | 3045 | 21.14 | 61.94 | 0.75 | 0.86 |
3 | A' | 3099 | 2946 | 13.77 | 129.26 | 0.01 | 0.02 |
4 | A' | 3036 | 2885 | 69.63 | 115.74 | 0.11 | 0.20 |
5 | A' | 1537 | 1460 | 2.24 | 4.67 | 0.69 | 0.82 |
6 | A' | 1506 | 1431 | 2.65 | 17.56 | 0.75 | 0.86 |
7 | A' | 1479 | 1406 | 13.36 | 5.51 | 0.45 | 0.62 |
8 | A' | 1398 | 1329 | 1.03 | 0.42 | 0.74 | 0.85 |
9 | A' | 1291 | 1227 | 79.02 | 3.67 | 0.75 | 0.86 |
10 | A' | 1142 | 1085 | 37.07 | 5.50 | 0.67 | 0.80 |
11 | A' | 1066 | 1013 | 33.76 | 4.52 | 0.14 | 0.25 |
12 | A' | 924 | 878 | 11.28 | 4.93 | 0.35 | 0.51 |
13 | A' | 417 | 396 | 10.59 | 0.26 | 0.70 | 0.82 |
14 | A" | 3207 | 3048 | 22.62 | 51.95 | 0.75 | 0.86 |
15 | A" | 3081 | 2928 | 68.73 | 95.29 | 0.75 | 0.86 |
16 | A" | 1483 | 1410 | 5.24 | 12.72 | 0.75 | 0.86 |
17 | A" | 1310 | 1245 | 0.00 | 9.35 | 0.75 | 0.86 |
18 | A" | 1191 | 1132 | 4.80 | 1.89 | 0.75 | 0.86 |
19 | A" | 826 | 785 | 0.00 | 0.08 | 0.75 | 0.86 |
20 | A" | 307 | 292 | 85.71 | 3.20 | 0.75 | 0.86 |
21 | A" | 260 | 247 | 32.55 | 0.82 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.15610 | 0.31477 | 0.27312 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.166 | -0.413 | 0.000 |
C2 | 0.000 | 0.558 | 0.000 |
O3 | -1.194 | -0.214 | 0.000 |
H4 | -1.929 | 0.411 | 0.000 |
H5 | 2.126 | 0.126 | 0.000 |
H6 | 1.121 | -1.057 | 0.892 |
H7 | 1.121 | -1.057 | -0.892 |
H8 | 0.058 | 1.212 | 0.892 |
H9 | 0.058 | 1.212 | -0.892 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5174 | 2.3683 | 3.2032 | 1.1011 | 1.1005 | 1.1005 | 2.1605 | 2.1605 | C2 | 1.5174 | 1.4218 | 1.9346 | 2.1692 | 2.1584 | 2.1584 | 1.1081 | 1.1081 | O3 | 2.3683 | 1.4218 | 0.9656 | 3.3371 | 2.6199 | 2.6199 | 2.0972 | 2.0972 | H4 | 3.2032 | 1.9346 | 0.9656 | 4.0649 | 3.5007 | 3.5007 | 2.3205 | 2.3205 | H5 | 1.1011 | 2.1692 | 3.3371 | 4.0649 | 1.7900 | 1.7900 | 2.5006 | 2.5006 | H6 | 1.1005 | 2.1584 | 2.6199 | 3.5007 | 1.7900 | 1.7834 | 2.5061 | 3.0762 | H7 | 1.1005 | 2.1584 | 2.6199 | 3.5007 | 1.7900 | 1.7834 | 3.0762 | 2.5061 | H8 | 2.1605 | 1.1081 | 2.0972 | 2.3205 | 2.5006 | 2.5061 | 3.0762 | 1.7843 | H9 | 2.1605 | 1.1081 | 2.0972 | 2.3205 | 2.5006 | 3.0762 | 2.5061 | 1.7843 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 107.319 | C1 | C2 | H8 | 109.763 | |
C1 | C2 | H9 | 109.763 | C2 | C1 | H5 | 110.866 | |
C2 | C1 | H6 | 110.049 | C2 | C1 | H7 | 110.049 | |
C2 | O3 | H4 | 106.697 | O3 | C2 | H8 | 111.383 | |
O3 | C2 | H9 | 111.383 | H5 | C1 | H6 | 108.788 | |
H5 | C1 | H7 | 108.788 | H6 | C1 | H7 | 108.241 | |
H8 | C2 | H9 | 107.238 |
Electronic state