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 | 1A |
hartrees | |
---|---|
Energy at 0K | -192.507812 |
Energy at 298.15K | -192.514775 |
HF Energy | -191.907855 |
Nuclear repulsion energy | 124.551253 |
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 | 3229 | 3056 | 29.21 | |||
2 | A | 3172 | 3002 | 29.93 | |||
3 | A | 3157 | 2988 | 19.97 | |||
4 | A | 3151 | 2982 | 9.40 | |||
5 | A | 3141 | 2973 | 20.86 | |||
6 | A | 3079 | 2914 | 14.19 | |||
7 | A | 1589 | 1504 | 5.52 | |||
8 | A | 1550 | 1467 | 5.85 | |||
9 | A | 1536 | 1454 | 3.94 | |||
10 | A | 1500 | 1420 | 17.03 | |||
11 | A | 1456 | 1378 | 3.86 | |||
12 | A | 1331 | 1260 | 3.53 | |||
13 | A | 1230 | 1164 | 2.67 | |||
14 | A | 1205 | 1141 | 3.44 | |||
15 | A | 1188 | 1124 | 1.08 | |||
16 | A | 1163 | 1101 | 7.00 | |||
17 | A | 1071 | 1014 | 7.71 | |||
18 | A | 1019 | 964 | 13.21 | |||
19 | A | 936 | 886 | 2.06 | |||
20 | A | 895 | 847 | 34.52 | |||
21 | A | 813 | 769 | 5.20 | |||
22 | A | 420 | 397 | 4.69 | |||
23 | A | 375 | 355 | 4.47 | |||
24 | A | 215 | 204 | 0.57 |
A | B | C |
---|---|---|
0.60339 | 0.22218 | 0.19810 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.822 | -0.790 | -0.243 |
C2 | -1.508 | 0.101 | -0.149 |
H3 | -1.400 | 0.333 | -1.214 |
H4 | -2.073 | -0.834 | -0.056 |
H5 | -2.085 | 0.901 | 0.331 |
C6 | -0.152 | -0.036 | 0.492 |
H7 | -0.153 | -0.259 | 1.562 |
C8 | 1.043 | 0.616 | -0.060 |
H9 | 0.956 | 1.219 | -0.964 |
H10 | 1.879 | 0.873 | 0.591 |
O1 | C2 | H3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
O1 | 2.4963 | 2.6721 | 2.9009 | 3.4118 | 1.4346 | 2.1189 | 1.4349 | 2.1386 | 2.1400 | C2 | 2.4963 | 1.0953 | 1.0962 | 1.0971 | 1.5058 | 2.2118 | 2.6039 | 2.8254 | 3.5514 | H3 | 2.6721 | 1.0953 | 1.7763 | 1.7833 | 2.1454 | 3.1000 | 2.7168 | 2.5291 | 3.7816 | H4 | 2.9009 | 1.0962 | 1.7763 | 1.7775 | 2.1506 | 2.5755 | 3.4363 | 3.7695 | 4.3525 | H5 | 3.4118 | 1.0971 | 1.7833 | 1.7775 | 2.1539 | 2.5675 | 3.1653 | 3.3204 | 3.9722 | C6 | 1.4346 | 1.5058 | 2.1454 | 2.1506 | 2.1539 | 1.0929 | 1.4686 | 2.2182 | 2.2270 | H7 | 2.1189 | 2.2118 | 3.1000 | 2.5755 | 2.5675 | 1.0929 | 2.1961 | 3.1290 | 2.5195 | C8 | 1.4349 | 2.6039 | 2.7168 | 3.4363 | 3.1653 | 1.4686 | 2.1961 | 1.0906 | 1.0901 | H9 | 2.1386 | 2.8254 | 2.5291 | 3.7695 | 3.3204 | 2.2182 | 3.1290 | 1.0906 | 1.8415 | H10 | 2.1400 | 3.5514 | 3.7816 | 4.3525 | 3.9722 | 2.2270 | 2.5195 | 1.0901 | 1.8415 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C6 | C2 | 116.174 | O1 | C6 | H7 | 113.242 | |
O1 | C6 | C8 | 59.227 | O1 | C8 | C6 | 59.208 | |
O1 | C8 | H9 | 115.052 | O1 | C8 | H10 | 115.206 | |
C2 | C6 | H7 | 115.760 | C2 | C6 | C8 | 122.190 | |
H3 | C2 | H4 | 108.295 | H3 | C2 | H5 | 108.863 | |
H3 | C2 | C6 | 110.133 | H4 | C2 | H5 | 108.281 | |
H4 | C2 | C6 | 110.496 | H5 | C2 | C6 | 110.706 | |
C6 | O1 | C8 | 61.565 | C6 | C8 | H9 | 119.436 | |
C6 | C8 | H10 | 120.278 | H7 | C6 | C8 | 117.288 | |
H9 | C8 | H10 | 115.224 |