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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -421.179174 |
Energy at 298.15K | -421.186908 |
HF Energy | -420.591940 |
Nuclear repulsion energy | 113.040819 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3131 | 3035 | ||||
2 | A' | 3125 | 3029 | ||||
3 | A' | 3036 | 2942 | ||||
4 | A' | 2399 | 2325 | ||||
5 | A' | 1482 | 1437 | ||||
6 | A' | 1481 | 1436 | ||||
7 | A' | 1329 | 1288 | ||||
8 | A' | 1013 | 982 | ||||
9 | A' | 964 | 935 | ||||
10 | A' | 720 | 697 | ||||
11 | A' | 670 | 649 | ||||
12 | A' | 254 | 246 | ||||
13 | A' | 190 | 184 | ||||
14 | A" | 3132 | 3036 | ||||
15 | A" | 3126 | 3030 | ||||
16 | A" | 3038 | 2945 | ||||
17 | A" | 1473 | 1428 | ||||
18 | A" | 1468 | 1423 | ||||
19 | A" | 1312 | 1272 | ||||
20 | A" | 1029 | 997 | ||||
21 | A" | 830 | 804 | ||||
22 | A" | 729 | 706 | ||||
23 | A" | 707 | 685 | ||||
24 | A" | 174 | 168 |
A | B | C |
---|---|---|
0.52716 | 0.23379 | 0.17929 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.038 | -0.672 | 0.000 |
H2 | 1.357 | -0.935 | 0.000 |
C3 | -0.038 | 0.533 | 1.416 |
C4 | -0.038 | 0.533 | -1.416 |
H5 | -1.027 | 0.990 | 1.487 |
H6 | -1.027 | 0.990 | -1.487 |
H7 | 0.151 | 0.001 | 2.349 |
H8 | 0.151 | 0.001 | -2.349 |
H9 | 0.707 | 1.321 | 1.295 |
H10 | 0.707 | 1.321 | -1.295 |
P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.4192 | 1.8592 | 1.8592 | 2.4394 | 2.4394 | 2.4512 | 2.4512 | 2.4911 | 2.4911 | H2 | 1.4192 | 2.4708 | 2.4708 | 3.4056 | 3.4056 | 2.8018 | 2.8018 | 2.6813 | 2.6813 | C3 | 1.8592 | 2.4708 | 2.8317 | 1.0919 | 3.1004 | 1.0912 | 3.8075 | 1.0912 | 2.9202 | C4 | 1.8592 | 2.4708 | 2.8317 | 3.1004 | 1.0919 | 3.8075 | 1.0912 | 2.9202 | 1.0912 | H5 | 2.4394 | 3.4056 | 1.0919 | 3.1004 | 2.9736 | 1.7635 | 4.1331 | 1.7762 | 3.2953 | H6 | 2.4394 | 3.4056 | 3.1004 | 1.0919 | 2.9736 | 4.1331 | 1.7635 | 3.2953 | 1.7762 | H7 | 2.4512 | 2.8018 | 1.0912 | 3.8075 | 1.7635 | 4.1331 | 4.6990 | 1.7787 | 3.9164 | H8 | 2.4512 | 2.8018 | 3.8075 | 1.0912 | 4.1331 | 1.7635 | 4.6990 | 3.9164 | 1.7787 | H9 | 2.4911 | 2.6813 | 1.0912 | 2.9202 | 1.7762 | 3.2953 | 1.7787 | 3.9164 | 2.5910 | H10 | 2.4911 | 2.6813 | 2.9202 | 1.0912 | 3.2953 | 1.7762 | 3.9164 | 1.7787 | 2.5910 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C3 | H5 | 108.696 | P1 | C3 | H7 | 109.598 | |
P1 | C3 | H9 | 112.582 | P1 | C4 | H6 | 108.696 | |
P1 | C4 | H8 | 109.598 | P1 | C4 | H10 | 112.582 | |
H2 | P1 | C3 | 96.897 | H2 | P1 | C4 | 96.897 | |
C3 | P1 | C4 | 99.197 | H5 | C3 | H7 | 107.767 | |
H5 | C3 | H9 | 108.900 | H6 | C4 | H8 | 107.767 | |
H6 | C4 | H10 | 108.900 | H7 | C3 | H9 | 109.179 | |
H8 | C4 | H10 | 109.179 |