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 | -421.077247 |
Energy at 298.15K | -421.084904 |
HF Energy | -420.576426 |
Nuclear repulsion energy | 112.557652 |
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' | 3151 | 3034 | ||||
2 | A' | 3146 | 3029 | ||||
3 | A' | 3054 | 2940 | ||||
4 | A' | 2417 | 2327 | ||||
5 | A' | 1483 | 1428 | ||||
6 | A' | 1475 | 1420 | ||||
7 | A' | 1361 | 1311 | ||||
8 | A' | 1026 | 988 | ||||
9 | A' | 972 | 936 | ||||
10 | A' | 730 | 703 | ||||
11 | A' | 669 | 644 | ||||
12 | A' | 257 | 248 | ||||
13 | A' | 181 | 174 | ||||
14 | A" | 3151 | 3034 | ||||
15 | A" | 3147 | 3030 | ||||
16 | A" | 3056 | 2942 | ||||
17 | A" | 1472 | 1418 | ||||
18 | A" | 1461 | 1406 | ||||
19 | A" | 1342 | 1292 | ||||
20 | A" | 1036 | 997 | ||||
21 | A" | 840 | 809 | ||||
22 | A" | 727 | 700 | ||||
23 | A" | 708 | 681 | ||||
24 | A" | 126 | 121 |
A | B | C |
---|---|---|
0.52195 | 0.23153 | 0.17742 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.038 | -0.677 | 0.000 |
H2 | 1.359 | -0.932 | 0.000 |
C3 | -0.038 | 0.536 | 1.423 |
C4 | -0.038 | 0.536 | -1.423 |
H5 | -1.031 | 0.984 | 1.508 |
H6 | -1.031 | 0.984 | -1.508 |
H7 | 0.170 | 0.006 | 2.355 |
H8 | 0.170 | 0.006 | -2.355 |
H9 | 0.699 | 1.332 | 1.295 |
H10 | 0.699 | 1.332 | -1.295 |
P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.4207 | 1.8701 | 1.8701 | 2.4532 | 2.4532 | 2.4606 | 2.4606 | 2.5012 | 2.5012 | H2 | 1.4207 | 2.4767 | 2.4767 | 3.4145 | 3.4145 | 2.8000 | 2.8000 | 2.6901 | 2.6901 | C3 | 1.8701 | 2.4767 | 2.8466 | 1.0925 | 3.1274 | 1.0921 | 3.8209 | 1.0922 | 2.9271 | C4 | 1.8701 | 2.4767 | 2.8466 | 3.1274 | 1.0925 | 3.8209 | 1.0921 | 2.9271 | 1.0922 | H5 | 2.4532 | 3.4145 | 1.0925 | 3.1274 | 3.0166 | 1.7650 | 4.1621 | 1.7779 | 3.3130 | H6 | 2.4532 | 3.4145 | 3.1274 | 1.0925 | 3.0166 | 4.1621 | 1.7650 | 3.3130 | 1.7779 | H7 | 2.4606 | 2.8000 | 1.0921 | 3.8209 | 1.7650 | 4.1621 | 4.7098 | 1.7780 | 3.9196 | H8 | 2.4606 | 2.8000 | 3.8209 | 1.0921 | 4.1621 | 1.7650 | 4.7098 | 3.9196 | 1.7780 | H9 | 2.5012 | 2.6901 | 1.0922 | 2.9271 | 1.7779 | 3.3130 | 1.7780 | 3.9196 | 2.5907 | H10 | 2.5012 | 2.6901 | 2.9271 | 1.0922 | 3.3130 | 1.7779 | 3.9196 | 1.7780 | 2.5907 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C3 | H5 | 108.958 | P1 | C3 | H7 | 109.517 | |
P1 | C3 | H9 | 112.535 | P1 | C4 | H6 | 108.958 | |
P1 | C4 | H8 | 109.517 | P1 | C4 | H10 | 112.535 | |
H2 | P1 | C3 | 96.684 | H2 | P1 | C4 | 96.684 | |
C3 | P1 | C4 | 99.116 | H5 | C3 | H7 | 107.793 | |
H5 | C3 | H9 | 108.944 | H6 | C4 | H8 | 107.793 | |
H6 | C4 | H10 | 108.944 | H7 | C3 | H9 | 108.980 | |
H8 | C4 | H10 | 108.980 |