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 | -117.747805 |
Energy at 298.15K | |
HF Energy | -117.117408 |
Nuclear repulsion energy | 70.891435 |
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' | 3216 | 3099 | ||||
2 | A' | 3156 | 3042 | ||||
3 | A' | 3137 | 3023 | ||||
4 | A' | 3104 | 2991 | ||||
5 | A' | 3034 | 2924 | ||||
6 | A' | 1708 | 1646 | ||||
7 | A' | 1515 | 1460 | ||||
8 | A' | 1461 | 1408 | ||||
9 | A' | 1419 | 1368 | ||||
10 | A' | 1320 | 1272 | ||||
11 | A' | 1197 | 1153 | ||||
12 | A' | 945 | 911 | ||||
13 | A' | 936 | 902 | ||||
14 | A' | 420 | 405 | ||||
15 | A" | 3086 | 2974 | ||||
16 | A" | 1503 | 1448 | ||||
17 | A" | 1083 | 1044 | ||||
18 | A" | 1022 | 985 | ||||
19 | A" | 934 | 900 | ||||
20 | A" | 587 | 566 | ||||
21 | A" | 214 | 207 |
A | B | C |
---|---|---|
1.55972 | 0.31217 | 0.27323 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.137 | -0.494 | 0.000 |
C2 | 0.000 | 0.478 | 0.000 |
C3 | 1.289 | 0.136 | 0.000 |
H4 | 1.591 | -0.903 | 0.000 |
H5 | 2.070 | 0.882 | 0.000 |
H6 | -0.259 | 1.530 | 0.000 |
H7 | -0.772 | -1.521 | 0.000 |
H8 | -1.770 | -0.354 | 0.879 |
H9 | -1.770 | -0.354 | -0.879 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4955 | 2.5062 | 2.7583 | 3.4895 | 2.2057 | 1.0905 | 1.0919 | 1.0919 | C2 | 1.4955 | 1.3333 | 2.1064 | 2.1089 | 1.0835 | 2.1425 | 2.1440 | 2.1440 | C3 | 2.5062 | 1.3333 | 1.0821 | 1.0802 | 2.0828 | 2.6440 | 3.2200 | 3.2200 | H4 | 2.7583 | 2.1064 | 1.0821 | 1.8486 | 3.0562 | 2.4417 | 3.5168 | 3.5168 | H5 | 3.4895 | 2.1089 | 1.0802 | 1.8486 | 2.4171 | 3.7214 | 4.1285 | 4.1285 | H6 | 2.2057 | 1.0835 | 2.0828 | 3.0562 | 2.4171 | 3.0935 | 2.5697 | 2.5697 | H7 | 1.0905 | 2.1425 | 2.6440 | 2.4417 | 3.7214 | 3.0935 | 1.7694 | 1.7694 | H8 | 1.0919 | 2.1440 | 3.2200 | 3.5168 | 4.1285 | 2.5697 | 1.7694 | 1.7572 | H9 | 1.0919 | 2.1440 | 3.2200 | 3.5168 | 4.1285 | 2.5697 | 1.7694 | 1.7572 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 124.646 | C1 | C2 | H6 | 116.672 | |
C2 | C1 | H7 | 110.924 | C2 | C1 | H8 | 110.960 | |
C2 | C1 | H9 | 110.960 | C2 | C3 | H4 | 121.049 | |
C2 | C3 | H5 | 121.454 | C3 | C2 | H6 | 118.682 | |
H4 | C3 | H5 | 117.497 | H7 | C1 | H8 | 108.350 | |
H7 | C1 | H9 | 108.350 | H8 | C1 | H9 | 107.162 |