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 | -421.232155 |
Energy at 298.15K | -421.239977 |
HF Energy | -420.592291 |
Nuclear repulsion energy | 113.709646 |
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' | 3174 | 2960 | 12.09 | |||
2 | A' | 3167 | 2954 | 17.29 | |||
3 | A' | 3099 | 2890 | 14.36 | |||
4 | A' | 2435 | 2271 | 85.55 | |||
5 | A' | 1510 | 1408 | 10.63 | |||
6 | A' | 1509 | 1407 | 2.86 | |||
7 | A' | 1354 | 1263 | 2.10 | |||
8 | A' | 1031 | 961 | 25.95 | |||
9 | A' | 979 | 913 | 24.53 | |||
10 | A' | 734 | 684 | 1.59 | |||
11 | A' | 687 | 641 | 2.69 | |||
12 | A' | 262 | 244 | 0.28 | |||
13 | A' | 197 | 184 | 0.08 | |||
14 | A" | 3175 | 2961 | 4.52 | |||
15 | A" | 3169 | 2955 | 1.11 | |||
16 | A" | 3102 | 2893 | 13.07 | |||
17 | A" | 1501 | 1400 | 5.53 | |||
18 | A" | 1496 | 1395 | 3.01 | |||
19 | A" | 1339 | 1249 | 1.49 | |||
20 | A" | 1052 | 981 | 24.84 | |||
21 | A" | 840 | 784 | 0.57 | |||
22 | A" | 746 | 695 | 10.70 | |||
23 | A" | 722 | 674 | 6.44 | |||
24 | A" | 187 | 174 | 0.01 |
A | B | C |
---|---|---|
0.53610 | 0.23574 | 0.18122 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.038 | -0.666 | 0.000 |
H2 | 1.349 | -0.931 | 0.000 |
C3 | -0.038 | 0.528 | 1.410 |
C4 | -0.038 | 0.528 | -1.410 |
H5 | -1.022 | 0.977 | 1.488 |
H6 | -1.022 | 0.977 | -1.488 |
H7 | 0.157 | -0.003 | 2.335 |
H8 | 0.157 | -0.003 | -2.335 |
H9 | 0.698 | 1.315 | 1.290 |
H10 | 0.698 | 1.315 | -1.290 |
P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.4116 | 1.8479 | 1.8479 | 2.4248 | 2.4248 | 2.4348 | 2.4348 | 2.4754 | 2.4754 | H2 | 1.4116 | 2.4577 | 2.4577 | 3.3872 | 3.3872 | 2.7807 | 2.7807 | 2.6700 | 2.6700 | C3 | 1.8479 | 2.4577 | 2.8209 | 1.0847 | 3.0933 | 1.0839 | 3.7878 | 1.0839 | 2.9071 | C4 | 1.8479 | 2.4577 | 2.8209 | 3.0933 | 1.0847 | 3.7878 | 1.0839 | 2.9071 | 1.0839 | H5 | 2.4248 | 3.3872 | 1.0847 | 3.0933 | 2.9750 | 1.7518 | 4.1184 | 1.7647 | 3.2846 | H6 | 2.4248 | 3.3872 | 3.0933 | 1.0847 | 2.9750 | 4.1184 | 1.7518 | 3.2846 | 1.7647 | H7 | 2.4348 | 2.7807 | 1.0839 | 3.7878 | 1.7518 | 4.1184 | 4.6697 | 1.7671 | 3.8946 | H8 | 2.4348 | 2.7807 | 3.7878 | 1.0839 | 4.1184 | 1.7518 | 4.6697 | 3.8946 | 1.7671 | H9 | 2.4754 | 2.6700 | 1.0839 | 2.9071 | 1.7647 | 3.2846 | 1.7671 | 3.8946 | 2.5795 | H10 | 2.4754 | 2.6700 | 2.9071 | 1.0839 | 3.2846 | 1.7647 | 3.8946 | 1.7671 | 2.5795 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C3 | H5 | 108.745 | P1 | C3 | H7 | 109.519 | |
P1 | C3 | H9 | 112.575 | P1 | C4 | H6 | 108.745 | |
P1 | C4 | H8 | 109.519 | P1 | C4 | H10 | 112.575 | |
H2 | P1 | C3 | 96.967 | H2 | P1 | C4 | 96.967 | |
C3 | P1 | C4 | 99.501 | H5 | C3 | H7 | 107.763 | |
H5 | C3 | H9 | 108.923 | H6 | C4 | H8 | 107.763 | |
H6 | C4 | H10 | 108.923 | H7 | C3 | H9 | 109.198 | |
H8 | C4 | H10 | 109.198 |