Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -195.224954 |
Energy at 298.15K | -195.236804 |
HF Energy | -195.224954 |
Nuclear repulsion energy | 188.320985 |
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 | 3223 | 2928 | 155.18 | |||
2 | A | 3204 | 2911 | 14.93 | |||
3 | A | 3203 | 2910 | 35.80 | |||
4 | A | 3201 | 2909 | 50.21 | |||
5 | A | 3187 | 2896 | 63.89 | |||
6 | A | 3178 | 2887 | 77.91 | |||
7 | A | 3159 | 2871 | 21.98 | |||
8 | A | 3154 | 2866 | 36.30 | |||
9 | A | 3148 | 2861 | 31.17 | |||
10 | A | 3142 | 2855 | 21.29 | |||
11 | A | 1648 | 1498 | 0.11 | |||
12 | A | 1621 | 1473 | 2.64 | |||
13 | A | 1620 | 1472 | 2.13 | |||
14 | A | 1613 | 1466 | 3.69 | |||
15 | A | 1606 | 1460 | 0.03 | |||
16 | A | 1476 | 1341 | 0.03 | |||
17 | A | 1474 | 1339 | 0.01 | |||
18 | A | 1461 | 1328 | 0.02 | |||
19 | A | 1438 | 1306 | 0.43 | |||
20 | A | 1425 | 1295 | 0.05 | |||
21 | A | 1386 | 1259 | 0.68 | |||
22 | A | 1342 | 1220 | 0.43 | |||
23 | A | 1333 | 1211 | 0.13 | |||
24 | A | 1311 | 1191 | 0.39 | |||
25 | A | 1288 | 1170 | 0.01 | |||
26 | A | 1125 | 1022 | 0.01 | |||
27 | A | 1103 | 1002 | 0.00 | |||
28 | A | 1074 | 976 | 0.33 | |||
29 | A | 1040 | 945 | 0.71 | |||
30 | A | 963 | 875 | 1.46 | |||
31 | A | 957 | 870 | 1.49 | |||
32 | A | 935 | 849 | 0.24 | |||
33 | A | 934 | 849 | 0.53 | |||
34 | A | 881 | 801 | 0.06 | |||
35 | A | 822 | 746 | 0.42 | |||
36 | A | 659 | 599 | 0.03 | |||
37 | A | 585 | 532 | 0.66 | |||
38 | A | 284 | 258 | 0.00 | |||
39 | A | 12 | 11 | 0.01 |