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 | 2A2 |
hartrees | |
---|---|
Energy at 0K | -116.953546 |
Energy at 298.15K | -116.957744 |
HF Energy | -116.498095 |
Nuclear repulsion energy | 64.565316 |
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 | 3251 | 3251 | ||||
2 | A1 | 3156 | 3156 | ||||
3 | A1 | 3149 | 3149 | ||||
4 | A1 | 1527 | 1527 | ||||
5 | A1 | 1270 | 1270 | ||||
6 | A1 | 1032 | 1032 | ||||
7 | A1 | 425 | 425 | ||||
8 | A2 | 736 | 736 | ||||
9 | A2 | 551 | 551 | ||||
10 | B1 | 982 | 982 | ||||
11 | B1 | 738 | 738 | ||||
12 | B1 | 519 | 519 | ||||
13 | B2 | 3248 | 3248 | ||||
14 | B2 | 3146 | 3146 | ||||
15 | B2 | 1510 | 1510 | ||||
16 | B2 | 1416 | 1416 | ||||
17 | B2 | 1180 | 1180 | ||||
18 | B2 | 936 | 936 |
A | B | C |
---|---|---|
1.79043 | 0.34220 | 0.28729 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.453 |
H2 | 0.000 | 0.000 | 1.545 |
C3 | 0.000 | 1.233 | -0.200 |
C4 | 0.000 | -1.233 | -0.200 |
H5 | 0.000 | 2.167 | 0.354 |
H6 | 0.000 | -2.167 | 0.354 |
H7 | 0.000 | 1.286 | -1.287 |
H8 | 0.000 | -1.286 | -1.287 |
C1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.0915 | 1.3948 | 1.3948 | 2.1697 | 2.1697 | 2.1639 | 2.1639 | H2 | 1.0915 | 2.1359 | 2.1359 | 2.4730 | 2.4730 | 3.1101 | 3.1101 | C3 | 1.3948 | 2.1359 | 2.4651 | 1.0865 | 3.4448 | 1.0888 | 2.7432 | C4 | 1.3948 | 2.1359 | 2.4651 | 3.4448 | 1.0865 | 2.7432 | 1.0888 | H5 | 2.1697 | 2.4730 | 1.0865 | 3.4448 | 4.3349 | 1.8629 | 3.8235 | H6 | 2.1697 | 2.4730 | 3.4448 | 1.0865 | 4.3349 | 3.8235 | 1.8629 | H7 | 2.1639 | 3.1101 | 1.0888 | 2.7432 | 1.8629 | 3.8235 | 2.5718 | H8 | 2.1639 | 3.1101 | 2.7432 | 1.0888 | 3.8235 | 1.8629 | 2.5718 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 121.460 | C1 | C3 | H7 | 120.717 | |
C1 | C4 | H6 | 121.460 | C1 | C4 | H8 | 120.717 | |
H2 | C1 | C3 | 117.908 | H2 | C1 | C4 | 117.908 | |
C3 | C1 | C4 | 124.183 | H5 | C3 | H7 | 117.823 | |
H6 | C4 | H8 | 117.823 |