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 | -419.297921 |
Energy at 298.15K | -419.305653 |
HF Energy | -419.211709 |
Nuclear repulsion energy | 110.588193 |
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' | 3176 | 3024 | 10.85 | |||
2 | A' | 3174 | 3021 | 19.59 | |||
3 | A' | 3087 | 2939 | 15.50 | |||
4 | A' | 2228 | 2121 | 112.06 | |||
5 | A' | 1569 | 1493 | 8.17 | |||
6 | A' | 1564 | 1489 | 14.84 | |||
7 | A' | 1410 | 1342 | 1.07 | |||
8 | A' | 1057 | 1006 | 31.36 | |||
9 | A' | 1015 | 966 | 40.85 | |||
10 | A' | 739 | 703 | 3.58 | |||
11 | A' | 623 | 593 | 0.71 | |||
12 | A' | 249 | 237 | 0.20 | |||
13 | A' | 181 | 172 | 0.10 | |||
14 | A" | 3176 | 3024 | 3.55 | |||
15 | A" | 3174 | 3021 | 2.31 | |||
16 | A" | 3089 | 2941 | 15.53 | |||
17 | A" | 1557 | 1483 | 14.90 | |||
18 | A" | 1554 | 1480 | 0.04 | |||
19 | A" | 1391 | 1324 | 1.13 | |||
20 | A" | 1058 | 1007 | 25.73 | |||
21 | A" | 891 | 848 | 1.11 | |||
22 | A" | 761 | 725 | 0.31 | |||
23 | A" | 670 | 637 | 7.00 | |||
24 | A" | 174 | 166 | 0.02 |
A | B | C |
---|---|---|
0.49803 | 0.22317 | 0.17012 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.040 | -0.697 | 0.000 |
H2 | 1.386 | -0.935 | 0.000 |
C3 | -0.040 | 0.555 | 1.455 |
C4 | -0.040 | 0.555 | -1.455 |
H5 | -1.037 | 0.992 | 1.534 |
H6 | -1.037 | 0.992 | -1.534 |
H7 | 0.183 | 0.020 | 2.380 |
H8 | 0.183 | 0.020 | -2.380 |
H9 | 0.695 | 1.348 | 1.304 |
H10 | 0.695 | 1.348 | -1.304 |
P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.4457 | 1.9192 | 1.9192 | 2.4899 | 2.4899 | 2.4956 | 2.4956 | 2.5341 | 2.5341 | H2 | 1.4457 | 2.5241 | 2.5241 | 3.4553 | 3.4553 | 2.8329 | 2.8329 | 2.7189 | 2.7189 | C3 | 1.9192 | 2.5241 | 2.9099 | 1.0915 | 3.1812 | 1.0916 | 3.8785 | 1.0918 | 2.9631 | C4 | 1.9192 | 2.5241 | 2.9099 | 3.1812 | 1.0915 | 3.8785 | 1.0916 | 2.9631 | 1.0918 | H5 | 2.4899 | 3.4553 | 1.0915 | 3.1812 | 3.0684 | 1.7741 | 4.2135 | 1.7830 | 3.3437 | H6 | 2.4899 | 3.4553 | 3.1812 | 1.0915 | 3.0684 | 4.2135 | 1.7741 | 3.3437 | 1.7830 | H7 | 2.4956 | 2.8329 | 1.0916 | 3.8785 | 1.7741 | 4.2135 | 4.7601 | 1.7846 | 3.9493 | H8 | 2.4956 | 2.8329 | 3.8785 | 1.0916 | 4.2135 | 1.7741 | 4.7601 | 3.9493 | 1.7846 | H9 | 2.5341 | 2.7189 | 1.0918 | 2.9631 | 1.7830 | 3.3437 | 1.7846 | 3.9493 | 2.6076 | H10 | 2.5341 | 2.7189 | 2.9631 | 1.0918 | 3.3437 | 1.7830 | 3.9493 | 1.7846 | 2.6076 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C3 | H5 | 108.436 | P1 | C3 | H7 | 108.840 | |
P1 | C3 | H9 | 111.649 | P1 | C4 | H6 | 108.436 | |
P1 | C4 | H8 | 108.840 | P1 | C4 | H10 | 111.649 | |
H2 | P1 | C3 | 96.183 | H2 | P1 | C4 | 96.183 | |
C3 | P1 | C4 | 98.590 | H5 | C3 | H7 | 108.718 | |
H5 | C3 | H9 | 109.500 | H6 | C4 | H8 | 108.718 | |
H6 | C4 | H10 | 109.500 | H7 | C3 | H9 | 109.642 | |
H8 | C4 | H10 | 109.642 |