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 | -191.268726 |
Energy at 298.15K | -191.274923 |
HF Energy | -190.846148 |
Nuclear repulsion energy | 114.793470 |
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 | 3502 | 3350 | 2.06 | |||
2 | A | 3208 | 3068 | 18.59 | |||
3 | A | 3162 | 3024 | 2.89 | |||
4 | A | 3127 | 2991 | 9.55 | |||
5 | A | 3017 | 2886 | 53.24 | |||
6 | A | 2986 | 2856 | 40.19 | |||
7 | A | 1708 | 1634 | 0.53 | |||
8 | A | 1599 | 1529 | 1.50 | |||
9 | A | 1523 | 1457 | 5.66 | |||
10 | A | 1476 | 1412 | 3.58 | |||
11 | A | 1351 | 1292 | 0.10 | |||
12 | A | 1297 | 1240 | 48.14 | |||
13 | A | 1268 | 1212 | 21.04 | |||
14 | A | 1170 | 1119 | 10.06 | |||
15 | A | 1039 | 994 | 24.65 | |||
16 | A | 1028 | 983 | 7.43 | |||
17 | A | 1004 | 960 | 35.93 | |||
18 | A | 961 | 919 | 43.08 | |||
19 | A | 909 | 869 | 6.66 | |||
20 | A | 631 | 603 | 3.95 | |||
21 | A | 461 | 441 | 4.24 | |||
22 | A | 314 | 300 | 12.11 | |||
23 | A | 281 | 268 | 149.51 | |||
24 | A | 94 | 90 | 1.12 |
A | B | C |
---|---|---|
0.94814 | 0.13943 | 0.13108 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.576 | 0.511 | 0.225 |
C2 | -0.667 | -0.362 | 0.218 |
C3 | -1.878 | 0.050 | -0.181 |
O4 | 1.677 | -0.341 | -0.260 |
H5 | 0.417 | 1.393 | -0.418 |
H6 | 0.773 | 0.867 | 1.251 |
H7 | -0.505 | -1.372 | 0.594 |
H8 | -2.750 | -0.601 | -0.143 |
H9 | -2.047 | 1.055 | -0.570 |
H10 | 2.512 | 0.192 | -0.207 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5185 | 2.5294 | 1.4739 | 1.1031 | 1.1043 | 2.2024 | 3.5257 | 2.7943 | 2.0094 | C2 | 1.5185 | 1.3402 | 2.3922 | 2.1585 | 2.1565 | 1.0902 | 2.1275 | 2.1297 | 3.2548 | C3 | 2.5294 | 1.3402 | 3.5772 | 2.6692 | 3.1219 | 2.1237 | 1.0888 | 1.0912 | 4.3925 | O4 | 1.4739 | 2.3922 | 3.5772 | 2.1492 | 2.1354 | 2.5601 | 4.4359 | 3.9892 | 0.9920 | H5 | 1.1031 | 2.1585 | 2.6692 | 2.1492 | 1.7860 | 3.0857 | 3.7521 | 2.4914 | 2.4246 | H6 | 1.1043 | 2.1565 | 3.1219 | 2.1354 | 1.7860 | 2.6608 | 4.0631 | 3.3622 | 2.3680 | H7 | 2.2024 | 1.0902 | 2.1237 | 2.5601 | 3.0857 | 2.6608 | 2.4857 | 3.1030 | 3.4915 | H8 | 3.5257 | 2.1275 | 1.0888 | 4.4359 | 3.7521 | 4.0631 | 2.4857 | 1.8493 | 5.3217 | H9 | 2.7943 | 2.1297 | 1.0912 | 3.9892 | 2.4914 | 3.3622 | 3.1030 | 1.8493 | 4.6545 | H10 | 2.0094 | 3.2548 | 4.3925 | 0.9920 | 2.4246 | 2.3680 | 3.4915 | 5.3217 | 4.6545 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 124.335 | C1 | C2 | H7 | 114.179 | |
C1 | O4 | H10 | 107.539 | C2 | C1 | O4 | 106.138 | |
C2 | C1 | H5 | 109.825 | C2 | C1 | H6 | 109.604 | |
C2 | C3 | H8 | 121.960 | C2 | C3 | H9 | 121.980 | |
C3 | C2 | H7 | 121.472 | O4 | C1 | H5 | 112.220 | |
O4 | C1 | H6 | 111.026 | H5 | C1 | H6 | 108.011 | |
H8 | C3 | H9 | 116.059 |