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 | -192.251240 |
Energy at 298.15K | -192.258251 |
HF Energy | -191.820616 |
Nuclear repulsion energy | 122.176757 |
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 | 3610 | 3478 | 3.53 | |||
2 | A | 3235 | 3117 | 17.27 | |||
3 | A | 3217 | 3100 | 3.84 | |||
4 | A | 3146 | 3032 | 9.98 | |||
5 | A | 3134 | 3020 | 18.82 | |||
6 | A | 3129 | 3016 | 19.33 | |||
7 | A | 1541 | 1485 | 5.45 | |||
8 | A | 1513 | 1458 | 2.56 | |||
9 | A | 1446 | 1393 | 3.72 | |||
10 | A | 1315 | 1267 | 59.49 | |||
11 | A | 1233 | 1188 | 1.23 | |||
12 | A | 1222 | 1178 | 40.83 | |||
13 | A | 1193 | 1149 | 15.73 | |||
14 | A | 1179 | 1136 | 0.83 | |||
15 | A | 1148 | 1106 | 4.57 | |||
16 | A | 1135 | 1094 | 18.75 | |||
17 | A | 972 | 937 | 6.92 | |||
18 | A | 955 | 920 | 31.26 | |||
19 | A | 860 | 829 | 11.70 | |||
20 | A | 830 | 800 | 4.97 | |||
21 | A | 771 | 743 | 8.76 | |||
22 | A | 408 | 394 | 14.68 | |||
23 | A | 404 | 389 | 18.76 | |||
24 | A | 328 | 316 | 161.46 |
A | B | C |
---|---|---|
0.54190 | 0.22164 | 0.19153 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.227 | -0.008 | 0.500 |
C2 | 0.920 | -0.757 | -0.138 |
C3 | 0.909 | 0.782 | -0.145 |
O4 | -1.489 | -0.109 | -0.204 |
H5 | -0.316 | -0.008 | 1.589 |
H6 | 1.629 | -1.281 | 0.505 |
H7 | 0.696 | -1.261 | -1.078 |
H8 | 1.606 | 1.321 | 0.499 |
H9 | 0.693 | 1.274 | -1.094 |
H10 | -2.000 | 0.720 | -0.094 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5110 | 1.5264 | 1.4483 | 1.0930 | 2.2507 | 2.2165 | 2.2645 | 2.2430 | 2.0064 | C2 | 1.5110 | 1.5392 | 2.4954 | 2.2515 | 1.0908 | 1.0901 | 2.2795 | 2.2564 | 3.2726 | C3 | 1.5264 | 1.5392 | 2.5589 | 2.2648 | 2.2794 | 2.2567 | 1.0914 | 1.0910 | 2.9103 | O4 | 1.4483 | 2.4954 | 2.5589 | 2.1453 | 3.4055 | 2.6205 | 3.4814 | 2.7328 | 0.9801 | H5 | 1.0930 | 2.2515 | 2.2648 | 2.1453 | 2.5646 | 3.1157 | 2.5783 | 3.1403 | 2.4902 | H6 | 2.2507 | 1.0908 | 2.2794 | 3.4055 | 2.5646 | 1.8371 | 2.6022 | 3.1558 | 4.1872 | H7 | 2.2165 | 1.0901 | 2.2567 | 2.6205 | 3.1157 | 1.8371 | 3.1601 | 2.5356 | 3.4878 | H8 | 2.2645 | 2.2795 | 1.0914 | 3.4814 | 2.5783 | 2.6022 | 3.1601 | 1.8369 | 3.7040 | H9 | 2.2430 | 2.2564 | 1.0910 | 2.7328 | 3.1403 | 3.1558 | 2.5356 | 1.8369 | 2.9262 | H10 | 2.0064 | 3.2726 | 2.9103 | 0.9801 | 2.4902 | 4.1872 | 3.4878 | 3.7040 | 2.9262 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 60.049 | C1 | C2 | H6 | 118.890 | |
C1 | C2 | H7 | 115.942 | C1 | C3 | C2 | 59.062 | |
C1 | C3 | H8 | 118.831 | C1 | C3 | H9 | 116.972 | |
C1 | O4 | H10 | 109.933 | C2 | C1 | C3 | 60.890 | |
C2 | C1 | O4 | 114.951 | C2 | C1 | H5 | 118.799 | |
C2 | C3 | H8 | 119.137 | C2 | C3 | H9 | 117.136 | |
C3 | C1 | O4 | 118.661 | C3 | C1 | H5 | 118.741 | |
C3 | C2 | H6 | 119.168 | C3 | C2 | H7 | 117.226 | |
O4 | C1 | H5 | 114.445 | H6 | C2 | H7 | 114.774 | |
H8 | C3 | H9 | 114.640 |