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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -193.900063 |
Energy at 298.15K | -193.908942 |
Nuclear repulsion energy | 130.110448 |
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' | 3888 | 3888 | ||||
2 | A' | 3113 | 3113 | ||||
3 | A' | 3048 | 3048 | ||||
4 | A' | 3030 | 3030 | ||||
5 | A' | 2979 | 2979 | ||||
6 | A' | 1543 | 1543 | ||||
7 | A' | 1522 | 1522 | ||||
8 | A' | 1505 | 1505 | ||||
9 | A' | 1485 | 1485 | ||||
10 | A' | 1429 | 1429 | ||||
11 | A' | 1363 | 1363 | ||||
12 | A' | 1286 | 1286 | ||||
13 | A' | 1115 | 1115 | ||||
14 | A' | 1092 | 1092 | ||||
15 | A' | 1057 | 1057 | ||||
16 | A' | 898 | 898 | ||||
17 | A' | 459 | 459 | ||||
18 | A' | 271 | 271 | ||||
19 | A" | 3108 | 3108 | ||||
20 | A" | 3085 | 3085 | ||||
21 | A" | 3013 | 3013 | ||||
22 | A" | 1510 | 1510 | ||||
23 | A" | 1328 | 1328 | ||||
24 | A" | 1282 | 1282 | ||||
25 | A" | 1202 | 1202 | ||||
26 | A" | 908 | 908 | ||||
27 | A" | 776 | 776 | ||||
28 | A" | 243 | 243 | ||||
29 | A" | 228 | 228 | ||||
30 | A" | 121 | 121 |
A | B | C |
---|---|---|
0.88004 | 0.12653 | 0.11802 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.456 | 1.226 | 0.000 |
C2 | 0.000 | 0.743 | 0.000 |
C3 | 0.101 | -0.777 | 0.000 |
O4 | 1.483 | -1.126 | 0.000 |
H5 | -1.508 | 2.322 | 0.000 |
H6 | -1.991 | 0.863 | 0.888 |
H7 | -1.991 | 0.863 | -0.888 |
H8 | 0.529 | 1.124 | 0.885 |
H9 | 0.529 | 1.124 | -0.885 |
H10 | -0.411 | -1.178 | 0.892 |
H11 | -0.411 | -1.178 | -0.892 |
H12 | 1.525 | -2.084 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5342 | 2.5372 | 3.7643 | 1.0968 | 1.0986 | 1.0986 | 2.1759 | 2.1759 | 2.7690 | 2.7690 | 4.4549 | C2 | 1.5342 | 1.5240 | 2.3860 | 2.1829 | 2.1835 | 2.1835 | 1.0986 | 1.0986 | 2.1580 | 2.1580 | 3.2128 | C3 | 2.5372 | 1.5240 | 1.4254 | 3.4916 | 2.8025 | 2.8025 | 2.1399 | 2.1399 | 1.1041 | 1.1041 | 1.9331 | O4 | 3.7643 | 2.3860 | 1.4254 | 4.5640 | 4.1002 | 4.1002 | 2.5985 | 2.5985 | 2.0944 | 2.0944 | 0.9596 | H5 | 1.0968 | 2.1829 | 3.4916 | 4.5640 | 1.7750 | 1.7750 | 2.5233 | 2.5233 | 3.7744 | 3.7744 | 5.3490 | H6 | 1.0986 | 2.1835 | 2.8025 | 4.1002 | 1.7750 | 1.7766 | 2.5335 | 3.0922 | 2.5807 | 3.1355 | 4.6729 | H7 | 1.0986 | 2.1835 | 2.8025 | 4.1002 | 1.7750 | 1.7766 | 3.0922 | 2.5335 | 3.1355 | 2.5807 | 4.6729 | H8 | 2.1759 | 1.0986 | 2.1399 | 2.5985 | 2.5233 | 2.5335 | 3.0922 | 1.7692 | 2.4861 | 3.0559 | 3.4736 | H9 | 2.1759 | 1.0986 | 2.1399 | 2.5985 | 2.5233 | 3.0922 | 2.5335 | 1.7692 | 3.0559 | 2.4861 | 3.4736 | H10 | 2.7690 | 2.1580 | 1.1041 | 2.0944 | 3.7744 | 2.5807 | 3.1355 | 2.4861 | 3.0559 | 1.7849 | 2.3166 | H11 | 2.7690 | 2.1580 | 1.1041 | 2.0944 | 3.7744 | 3.1355 | 2.5807 | 3.0559 | 2.4861 | 1.7849 | 2.3166 | H12 | 4.4549 | 3.2128 | 1.9331 | 0.9596 | 5.3490 | 4.6729 | 4.6729 | 3.4736 | 3.4736 | 2.3166 | 2.3166 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.122 | C1 | C2 | H8 | 110.379 | |
C1 | C2 | H9 | 110.379 | C2 | C1 | H5 | 111.037 | |
C2 | C1 | H6 | 110.978 | C2 | C1 | H7 | 110.978 | |
C2 | C3 | O4 | 107.944 | C2 | C3 | H10 | 109.355 | |
C2 | C3 | H11 | 109.355 | C3 | C2 | H8 | 108.271 | |
C3 | C2 | H9 | 108.271 | C3 | O4 | H12 | 106.661 | |
O4 | C3 | H10 | 111.150 | O4 | C3 | H11 | 111.150 | |
H5 | C1 | H6 | 107.898 | H5 | C1 | H7 | 107.898 | |
H6 | C1 | H7 | 107.912 | H8 | C2 | H9 | 107.261 | |
H10 | C3 | H11 | 107.866 |