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 | -118.888438 |
Energy at 298.15K | -118.896825 |
HF Energy | -118.304266 |
Nuclear repulsion energy | 82.523653 |
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 | 3118 | 2980 | ||||
2 | A1 | 3043 | 2909 | ||||
3 | A1 | 3037 | 2904 | ||||
4 | A1 | 1525 | 1458 | ||||
5 | A1 | 1501 | 1435 | ||||
6 | A1 | 1445 | 1381 | ||||
7 | A1 | 1195 | 1142 | ||||
8 | A1 | 887 | 848 | ||||
9 | A1 | 367 | 351 | ||||
10 | A2 | 3105 | 2968 | ||||
11 | A2 | 1501 | 1435 | ||||
12 | A2 | 1325 | 1267 | ||||
13 | A2 | 920 | 880 | ||||
14 | A2 | 213 | 203 | ||||
15 | B1 | 3116 | 2979 | ||||
16 | B1 | 3074 | 2939 | ||||
17 | B1 | 1519 | 1452 | ||||
18 | B1 | 1233 | 1179 | ||||
19 | B1 | 757 | 724 | ||||
20 | B1 | 284 | 271 | ||||
21 | B2 | 3115 | 2978 | ||||
22 | B2 | 3034 | 2901 | ||||
23 | B2 | 1507 | 1441 | ||||
24 | B2 | 1429 | 1367 | ||||
25 | B2 | 1388 | 1327 | ||||
26 | B2 | 1076 | 1028 | ||||
27 | B2 | 939 | 898 |
A | B | C |
---|---|---|
0.98052 | 0.28187 | 0.24942 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.590 |
C2 | 0.000 | 1.270 | -0.261 |
C3 | 0.000 | -1.270 | -0.261 |
H4 | 0.878 | 0.000 | 1.244 |
H5 | -0.878 | 0.000 | 1.244 |
H6 | 0.000 | 2.169 | 0.361 |
H7 | 0.000 | -2.169 | 0.361 |
H8 | 0.884 | 1.306 | -0.905 |
H9 | -0.884 | 1.306 | -0.905 |
H10 | -0.884 | -1.306 | -0.905 |
H11 | 0.884 | -1.306 | -0.905 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5290 | 1.5290 | 1.0951 | 1.0951 | 2.1812 | 2.1812 | 2.1730 | 2.1730 | 2.1730 | 2.1730 | C2 | 1.5290 | 2.5409 | 2.1563 | 2.1563 | 1.0930 | 3.4954 | 1.0942 | 1.0942 | 2.7992 | 2.7992 | C3 | 1.5290 | 2.5409 | 2.1563 | 2.1563 | 3.4954 | 1.0930 | 2.7992 | 2.7992 | 1.0942 | 1.0942 | H4 | 1.0951 | 2.1563 | 2.1563 | 1.7569 | 2.5012 | 2.5012 | 2.5144 | 3.0706 | 3.0706 | 2.5144 | H5 | 1.0951 | 2.1563 | 2.1563 | 1.7569 | 2.5012 | 2.5012 | 3.0706 | 2.5144 | 2.5144 | 3.0706 | H6 | 2.1812 | 1.0930 | 3.4954 | 2.5012 | 2.5012 | 4.3383 | 1.7687 | 1.7687 | 3.8030 | 3.8030 | H7 | 2.1812 | 3.4954 | 1.0930 | 2.5012 | 2.5012 | 4.3383 | 3.8030 | 3.8030 | 1.7687 | 1.7687 | H8 | 2.1730 | 1.0942 | 2.7992 | 2.5144 | 3.0706 | 1.7687 | 3.8030 | 1.7681 | 3.1547 | 2.6127 | H9 | 2.1730 | 1.0942 | 2.7992 | 3.0706 | 2.5144 | 1.7687 | 3.8030 | 1.7681 | 2.6127 | 3.1547 | H10 | 2.1730 | 2.7992 | 1.0942 | 3.0706 | 2.5144 | 3.8030 | 1.7687 | 3.1547 | 2.6127 | 1.7681 | H11 | 2.1730 | 2.7992 | 1.0942 | 2.5144 | 3.0706 | 3.8030 | 1.7687 | 2.6127 | 3.1547 | 1.7681 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 111.501 | C1 | C2 | H8 | 110.770 | |
C1 | C2 | H9 | 110.770 | C1 | C3 | H7 | 111.501 | |
C1 | C3 | H10 | 110.770 | C1 | C3 | H11 | 110.770 | |
C2 | C1 | C3 | 112.378 | C2 | C1 | H4 | 109.406 | |
C2 | C1 | H5 | 109.406 | C3 | C1 | H4 | 109.406 | |
C3 | C1 | H5 | 109.406 | H4 | C1 | H5 | 106.673 | |
H6 | C2 | H8 | 107.929 | H6 | C2 | H9 | 107.929 | |
H7 | C3 | H10 | 107.929 | H7 | C3 | H11 | 107.929 | |
H8 | C2 | H9 | 107.797 | H10 | C3 | H11 | 107.797 |