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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -230.510885 |
Energy at 298.15K | -230.517980 |
HF Energy | -229.784231 |
Nuclear repulsion energy | 173.571945 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3256 | 3101 | 9.18 | |||
2 | A1 | 3034 | 2889 | 10.19 | |||
3 | A1 | 1725 | 1642 | 0.35 | |||
4 | A1 | 1585 | 1510 | 0.23 | |||
5 | A1 | 1437 | 1368 | 6.21 | |||
6 | A1 | 1148 | 1093 | 1.23 | |||
7 | A1 | 1021 | 972 | 8.55 | |||
8 | A1 | 937 | 892 | 16.51 | |||
9 | A1 | 762 | 726 | 7.84 | |||
10 | A2 | 3057 | 2912 | 0.00 | |||
11 | A2 | 1247 | 1187 | 0.00 | |||
12 | A2 | 1092 | 1040 | 0.00 | |||
13 | A2 | 930 | 885 | 0.00 | |||
14 | A2 | 375 | 357 | 0.00 | |||
15 | B1 | 3060 | 2914 | 107.80 | |||
16 | B1 | 1200 | 1143 | 2.63 | |||
17 | B1 | 1063 | 1013 | 19.66 | |||
18 | B1 | 685 | 653 | 31.39 | |||
19 | B1 | 71 | 67 | 8.69 | |||
20 | B2 | 3233 | 3078 | 3.01 | |||
21 | B2 | 3028 | 2884 | 130.10 | |||
22 | B2 | 1574 | 1499 | 4.69 | |||
23 | B2 | 1410 | 1342 | 0.77 | |||
24 | B2 | 1359 | 1294 | 0.53 | |||
25 | B2 | 1167 | 1111 | 104.20 | |||
26 | B2 | 953 | 907 | 0.40 | |||
27 | B2 | 818 | 779 | 2.40 |
A | B | C |
---|---|---|
0.26587 | 0.26238 | 0.13900 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.191 |
C2 | 0.000 | 1.176 | 0.371 |
C3 | 0.000 | 0.667 | -1.046 |
C4 | 0.000 | -0.667 | -1.046 |
C5 | 0.000 | -1.176 | 0.371 |
H6 | 0.890 | 1.784 | 0.601 |
H7 | -0.890 | 1.784 | 0.601 |
H8 | -0.890 | -1.784 | 0.601 |
H9 | 0.890 | -1.784 | 0.601 |
H10 | 0.000 | 1.320 | -1.915 |
H11 | 0.000 | -1.320 | -1.915 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.4336 | 2.3343 | 2.3343 | 1.4336 | 2.0791 | 2.0791 | 2.0791 | 2.0791 | 3.3747 | 3.3747 | C2 | 1.4336 | 1.5052 | 2.3248 | 2.3516 | 1.1018 | 1.1018 | 3.0991 | 3.0991 | 2.2902 | 3.3844 | C3 | 2.3343 | 1.5052 | 1.3349 | 2.3248 | 2.1793 | 2.1793 | 3.0842 | 3.0842 | 1.0867 | 2.1692 | C4 | 2.3343 | 2.3248 | 1.3349 | 1.5052 | 3.0842 | 3.0842 | 2.1793 | 2.1793 | 2.1692 | 1.0867 | C5 | 1.4336 | 2.3516 | 2.3248 | 1.5052 | 3.0991 | 3.0991 | 1.1018 | 1.1018 | 3.3844 | 2.2902 | H6 | 2.0791 | 1.1018 | 2.1793 | 3.0842 | 3.0991 | 1.7792 | 3.9870 | 3.5680 | 2.7081 | 4.0932 | H7 | 2.0791 | 1.1018 | 2.1793 | 3.0842 | 3.0991 | 1.7792 | 3.5680 | 3.9870 | 2.7081 | 4.0932 | H8 | 2.0791 | 3.0991 | 3.0842 | 2.1793 | 1.1018 | 3.9870 | 3.5680 | 1.7792 | 4.0932 | 2.7081 | H9 | 2.0791 | 3.0991 | 3.0842 | 2.1793 | 1.1018 | 3.5680 | 3.9870 | 1.7792 | 4.0932 | 2.7081 | H10 | 3.3747 | 2.2902 | 1.0867 | 2.1692 | 3.3844 | 2.7081 | 2.7081 | 4.0932 | 4.0932 | 2.6404 | H11 | 3.3747 | 3.3844 | 2.1692 | 1.0867 | 2.2902 | 4.0932 | 4.0932 | 2.7081 | 2.7081 | 2.6404 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 105.157 | O1 | C2 | H6 | 109.477 | |
O1 | C2 | H7 | 109.477 | O1 | C5 | C4 | 105.157 | |
O1 | C5 | H8 | 109.477 | O1 | C5 | H9 | 109.477 | |
C2 | O1 | C5 | 110.208 | C2 | C3 | C4 | 109.739 | |
C2 | C3 | H10 | 123.345 | C3 | C2 | H6 | 112.502 | |
C3 | C2 | H7 | 112.502 | C3 | C4 | C5 | 109.739 | |
C3 | C4 | H11 | 126.916 | C4 | C3 | H10 | 126.916 | |
C4 | C5 | H8 | 112.502 | C4 | C5 | H9 | 112.502 | |
C5 | C4 | H11 | 123.345 | H6 | C2 | H7 | 107.676 | |
H8 | C5 | H9 | 107.676 |