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 | -192.675552 |
Energy at 298.15K | -192.681957 |
HF Energy | -192.001813 |
Nuclear repulsion energy | 118.312212 |
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' | 3146 | 3146 | 23.63 | |||
2 | A' | 3071 | 3071 | 15.91 | |||
3 | A' | 3048 | 3048 | 27.92 | |||
4 | A' | 2940 | 2940 | 128.28 | |||
5 | A' | 1838 | 1838 | 120.71 | |||
6 | A' | 1523 | 1523 | 7.09 | |||
7 | A' | 1485 | 1485 | 7.91 | |||
8 | A' | 1451 | 1451 | 11.08 | |||
9 | A' | 1435 | 1435 | 4.72 | |||
10 | A' | 1395 | 1395 | 7.27 | |||
11 | A' | 1135 | 1135 | 13.37 | |||
12 | A' | 1018 | 1018 | 1.00 | |||
13 | A' | 875 | 875 | 17.88 | |||
14 | A' | 678 | 678 | 8.22 | |||
15 | A' | 264 | 264 | 8.13 | |||
16 | A" | 3151 | 3151 | 25.77 | |||
17 | A" | 3081 | 3081 | 12.39 | |||
18 | A" | 1519 | 1519 | 5.85 | |||
19 | A" | 1301 | 1301 | 0.48 | |||
20 | A" | 1166 | 1166 | 0.41 | |||
21 | A" | 915 | 915 | 1.28 | |||
22 | A" | 690 | 690 | 1.77 | |||
23 | A" | 246 | 246 | 0.37 | |||
24 | A" | 140 | 140 | 2.67 |
A | B | C |
---|---|---|
0.55362 | 0.19655 | 0.15328 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.453 | 0.449 | 0.000 |
C2 | 0.000 | 0.921 | 0.000 |
C3 | -1.002 | -0.216 | 0.000 |
O4 | -0.706 | -1.386 | 0.000 |
H5 | 2.136 | 1.304 | 0.000 |
H6 | 1.659 | -0.164 | 0.882 |
H7 | 1.659 | -0.164 | -0.882 |
H8 | -0.221 | 1.548 | 0.876 |
H9 | -0.221 | 1.548 | -0.876 |
H10 | -2.069 | 0.097 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5277 | 2.5436 | 2.8336 | 1.0949 | 1.0942 | 1.0942 | 2.1856 | 2.1856 | 3.5393 | C2 | 1.5277 | 1.5158 | 2.4130 | 2.1704 | 2.1701 | 2.1701 | 1.0998 | 1.0998 | 2.2269 | C3 | 2.5436 | 1.5158 | 1.2069 | 3.4874 | 2.8042 | 2.8042 | 2.1191 | 2.1191 | 1.1116 | O4 | 2.8336 | 2.4130 | 1.2069 | 3.9138 | 2.8046 | 2.8046 | 3.1005 | 3.1005 | 2.0141 | H5 | 1.0949 | 2.1704 | 3.4874 | 3.9138 | 1.7785 | 1.7785 | 2.5264 | 2.5264 | 4.3750 | H6 | 1.0942 | 2.1701 | 2.8042 | 2.8046 | 1.7785 | 1.7650 | 2.5427 | 3.0917 | 3.8398 | H7 | 1.0942 | 2.1701 | 2.8042 | 2.8046 | 1.7785 | 1.7650 | 3.0917 | 2.5427 | 3.8398 | H8 | 2.1856 | 1.0998 | 2.1191 | 3.1005 | 2.5264 | 2.5427 | 3.0917 | 1.7525 | 2.5077 | H9 | 2.1856 | 1.0998 | 2.1191 | 3.1005 | 2.5264 | 3.0917 | 2.5427 | 1.7525 | 2.5077 | H10 | 3.5393 | 2.2269 | 1.1116 | 2.0141 | 4.3750 | 3.8398 | 3.8398 | 2.5077 | 2.5077 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 113.382 | C1 | C2 | H8 | 111.534 | |
C1 | C2 | H9 | 111.534 | C2 | C1 | H5 | 110.616 | |
C2 | C1 | H6 | 110.632 | C2 | C1 | H7 | 110.632 | |
C2 | C3 | O4 | 124.414 | C2 | C3 | H10 | 115.029 | |
C3 | C2 | H8 | 107.155 | C3 | C2 | H9 | 107.155 | |
O4 | C3 | H10 | 120.557 | H5 | C1 | H6 | 108.677 | |
H5 | C1 | H7 | 108.677 | H6 | C1 | H7 | 107.519 | |
H8 | C2 | H9 | 105.643 |