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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -191.332315 |
Energy at 298.15K | -191.336495 |
HF Energy | -190.731100 |
Nuclear repulsion energy | 108.533791 |
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 | 3222 | 3010 | 0.82 | |||
2 | A1 | 1942 | 1814 | 201.42 | |||
3 | A1 | 1496 | 1398 | 2.47 | |||
4 | A1 | 1086 | 1014 | 7.90 | |||
5 | A1 | 1070 | 1000 | 21.39 | |||
6 | A1 | 752 | 702 | 2.32 | |||
7 | A2 | 3316 | 3098 | 0.00 | |||
8 | A2 | 1206 | 1127 | 0.00 | |||
9 | A2 | 664 | 620 | 0.00 | |||
10 | B1 | 3327 | 3108 | 1.51 | |||
11 | B1 | 1138 | 1063 | 0.13 | |||
12 | B1 | 731 | 683 | 0.90 | |||
13 | B1 | 320 | 299 | 4.28 | |||
14 | B2 | 3220 | 3009 | 1.00 | |||
15 | B2 | 1477 | 1380 | 3.52 | |||
16 | B2 | 1118 | 1045 | 19.55 | |||
17 | B2 | 998 | 933 | 110.98 | |||
18 | B2 | 519 | 485 | 1.90 |
A | B | C |
---|---|---|
0.68328 | 0.24584 | 0.19478 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.380 |
O2 | 0.000 | 0.000 | 1.592 |
C3 | 0.000 | 0.783 | -0.862 |
C4 | 0.000 | -0.783 | -0.862 |
H5 | 0.911 | 1.280 | -1.166 |
H6 | -0.911 | 1.280 | -1.166 |
H7 | -0.911 | -1.280 | -1.166 |
H8 | 0.911 | -1.280 | -1.166 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2119 | 1.4687 | 1.4687 | 2.2044 | 2.2044 | 2.2044 | 2.2044 | O2 | 1.2119 | 2.5763 | 2.5763 | 3.1743 | 3.1743 | 3.1743 | 3.1743 | C3 | 1.4687 | 2.5763 | 1.5665 | 1.0813 | 1.0813 | 2.2755 | 2.2755 | C4 | 1.4687 | 2.5763 | 1.5665 | 2.2755 | 2.2755 | 1.0813 | 1.0813 | H5 | 2.2044 | 3.1743 | 1.0813 | 2.2755 | 1.8226 | 3.1419 | 2.5592 | H6 | 2.2044 | 3.1743 | 1.0813 | 2.2755 | 1.8226 | 2.5592 | 3.1419 | H7 | 2.2044 | 3.1743 | 2.2755 | 1.0813 | 3.1419 | 2.5592 | 1.8226 | H8 | 2.2044 | 3.1743 | 2.2755 | 1.0813 | 2.5592 | 3.1419 | 1.8226 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C4 | 57.774 | C1 | C3 | H5 | 118.854 | |
C1 | C3 | H6 | 118.854 | C1 | C4 | C3 | 57.774 | |
C1 | C4 | H7 | 118.854 | C1 | C4 | H8 | 118.854 | |
O2 | C1 | C3 | 147.774 | O2 | C1 | C4 | 147.774 | |
C3 | C1 | C4 | 64.453 | C3 | C4 | H7 | 117.324 | |
C3 | C4 | H8 | 117.324 | C4 | C3 | H5 | 117.324 | |
C4 | C3 | H6 | 117.324 | H5 | C3 | H6 | 114.871 | |
H7 | C4 | H8 | 114.871 |
Electronic state