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 | -341.925817 |
Energy at 298.15K | -341.930506 |
Nuclear repulsion energy | 263.260830 |
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 | 3230 | 3099 | 3.06 | |||
2 | A1 | 3063 | 2939 | 0.09 | |||
3 | A1 | 1776 | 1704 | 10.37 | |||
4 | A1 | 1628 | 1562 | 1.42 | |||
5 | A1 | 1505 | 1444 | 15.71 | |||
6 | A1 | 1257 | 1206 | 108.03 | |||
7 | A1 | 1103 | 1059 | 18.72 | |||
8 | A1 | 852 | 817 | 0.89 | |||
9 | A1 | 584 | 560 | 5.02 | |||
10 | A1 | 383 | 368 | 18.95 | |||
11 | A2 | 1177 | 1130 | 0.00 | |||
12 | A2 | 940 | 902 | 0.00 | |||
13 | A2 | 625 | 600 | 0.00 | |||
14 | A2 | 258 | 247 | 0.00 | |||
15 | B1 | 3110 | 2985 | 1.36 | |||
16 | B1 | 1004 | 964 | 15.37 | |||
17 | B1 | 769 | 738 | 44.78 | |||
18 | B1 | 452 | 434 | 0.67 | |||
19 | B1 | 97 | 93 | 17.52 | |||
20 | B2 | 3206 | 3076 | 0.31 | |||
21 | B2 | 1741 | 1671 | 194.59 | |||
22 | B2 | 1372 | 1316 | 5.85 | |||
23 | B2 | 1300 | 1247 | 0.68 | |||
24 | B2 | 1174 | 1127 | 0.20 | |||
25 | B2 | 833 | 800 | 1.24 | |||
26 | B2 | 713 | 684 | 1.86 | |||
27 | B2 | 525 | 503 | 1.45 |
A | B | C |
---|---|---|
0.21749 | 0.07110 | 0.05413 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.103 |
C2 | 0.000 | 1.208 | 0.147 |
C3 | 0.000 | -1.208 | 0.147 |
C4 | 0.000 | 0.680 | -1.264 |
C5 | 0.000 | -0.680 | -1.264 |
O6 | 0.000 | 2.410 | 0.472 |
O7 | 0.000 | -2.410 | 0.472 |
H8 | 0.890 | 0.000 | 1.752 |
H9 | -0.890 | 0.000 | 1.752 |
H10 | 0.000 | 1.342 | -2.130 |
H11 | 0.000 | -1.342 | -2.130 |
C1 | C2 | C3 | C4 | C5 | O6 | O7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5404 | 1.5404 | 2.4625 | 2.4625 | 2.4910 | 2.4910 | 1.1018 | 1.1018 | 3.5000 | 3.5000 | C2 | 1.5404 | 2.4164 | 1.5070 | 2.3570 | 1.2447 | 3.6325 | 2.1971 | 2.1971 | 2.2810 | 3.4185 | C3 | 1.5404 | 2.4164 | 2.3570 | 1.5070 | 3.6325 | 1.2447 | 2.1971 | 2.1971 | 3.4185 | 2.2810 | C4 | 2.4625 | 1.5070 | 2.3570 | 1.3593 | 2.4509 | 3.5438 | 3.2172 | 3.2172 | 1.0898 | 2.1988 | C5 | 2.4625 | 2.3570 | 1.5070 | 1.3593 | 3.5438 | 2.4509 | 3.2172 | 3.2172 | 2.1988 | 1.0898 | O6 | 2.4910 | 1.2447 | 3.6325 | 2.4509 | 3.5438 | 4.8196 | 2.8702 | 2.8702 | 2.8126 | 4.5653 | O7 | 2.4910 | 3.6325 | 1.2447 | 3.5438 | 2.4509 | 4.8196 | 2.8702 | 2.8702 | 4.5653 | 2.8126 | H8 | 1.1018 | 2.1971 | 2.1971 | 3.2172 | 3.2172 | 2.8702 | 2.8702 | 1.7806 | 4.2024 | 4.2024 | H9 | 1.1018 | 2.1971 | 2.1971 | 3.2172 | 3.2172 | 2.8702 | 2.8702 | 1.7806 | 4.2024 | 4.2024 | H10 | 3.5000 | 2.2810 | 3.4185 | 1.0898 | 2.1988 | 2.8126 | 4.5653 | 4.2024 | 4.2024 | 2.6830 | H11 | 3.5000 | 3.4185 | 2.2810 | 2.1988 | 1.0898 | 4.5653 | 2.8126 | 4.2024 | 4.2024 | 2.6830 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 107.809 | C1 | C2 | O6 | 126.537 | |
C1 | C3 | C5 | 107.809 | C1 | C3 | O7 | 126.537 | |
C2 | C1 | C3 | 103.319 | C2 | C1 | H8 | 111.435 | |
C2 | C1 | H9 | 111.435 | C2 | C4 | C5 | 110.532 | |
C2 | C4 | H10 | 122.071 | C3 | C1 | H8 | 111.435 | |
C3 | C1 | H9 | 111.435 | C3 | C5 | C4 | 110.532 | |
C3 | C5 | H11 | 122.071 | C4 | C2 | O6 | 125.654 | |
C4 | C5 | H11 | 127.397 | C5 | C3 | O7 | 125.654 | |
C5 | C4 | H10 | 127.397 | H8 | C1 | H9 | 107.811 |