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 | -420.951644 |
Energy at 298.15K | -420.959486 |
HF Energy | -420.538035 |
Nuclear repulsion energy | 113.259585 |
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' | 3238 | 3032 | 11.37 | |||
2 | A' | 3234 | 3029 | 23.53 | |||
3 | A' | 3130 | 2931 | 13.23 | |||
4 | A' | 2498 | 2339 | 106.20 | |||
5 | A' | 1537 | 1439 | 5.41 | |||
6 | A' | 1534 | 1437 | 7.45 | |||
7 | A' | 1404 | 1315 | 0.83 | |||
8 | A' | 1057 | 990 | 36.00 | |||
9 | A' | 1011 | 947 | 32.75 | |||
10 | A' | 745 | 697 | 3.01 | |||
11 | A' | 694 | 650 | 2.19 | |||
12 | A' | 264 | 247 | 0.30 | |||
13 | A' | 198 | 186 | 0.08 | |||
14 | A" | 3238 | 3033 | 5.20 | |||
15 | A" | 3236 | 3030 | 0.17 | |||
16 | A" | 3133 | 2934 | 12.98 | |||
17 | A" | 1528 | 1431 | 6.52 | |||
18 | A" | 1520 | 1423 | 3.28 | |||
19 | A" | 1386 | 1298 | 1.16 | |||
20 | A" | 1067 | 999 | 32.95 | |||
21 | A" | 874 | 819 | 0.75 | |||
22 | A" | 751 | 703 | 8.21 | |||
23 | A" | 734 | 687 | 6.40 | |||
24 | A" | 185 | 173 | 0.02 |
A | B | C |
---|---|---|
0.53419 | 0.23319 | 0.17950 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.038 | -0.666 | 0.000 |
H2 | 1.344 | -0.948 | 0.000 |
C3 | -0.038 | 0.529 | 1.418 |
C4 | -0.038 | 0.529 | -1.418 |
H5 | -1.024 | 0.983 | 1.500 |
H6 | -1.024 | 0.983 | -1.500 |
H7 | 0.157 | -0.006 | 2.346 |
H8 | 0.157 | -0.006 | -2.346 |
H9 | 0.702 | 1.320 | 1.308 |
H10 | 0.702 | 1.320 | -1.308 |
P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.4100 | 1.8541 | 1.8541 | 2.4376 | 2.4376 | 2.4449 | 2.4449 | 2.4909 | 2.4909 | H2 | 1.4100 | 2.4695 | 2.4695 | 3.4034 | 3.4034 | 2.7928 | 2.7928 | 2.6959 | 2.6959 | C3 | 1.8541 | 2.4695 | 2.8357 | 1.0889 | 3.1132 | 1.0887 | 3.8066 | 1.0888 | 2.9335 | C4 | 1.8541 | 2.4695 | 2.8357 | 3.1132 | 1.0889 | 3.8066 | 1.0887 | 2.9335 | 1.0888 | H5 | 2.4376 | 3.4034 | 1.0889 | 3.1132 | 2.9999 | 1.7572 | 4.1429 | 1.7685 | 3.3132 | H6 | 2.4376 | 3.4034 | 3.1132 | 1.0889 | 2.9999 | 4.1429 | 1.7572 | 3.3132 | 1.7685 | H7 | 2.4449 | 2.7928 | 1.0887 | 3.8066 | 1.7572 | 4.1429 | 4.6921 | 1.7700 | 3.9257 | H8 | 2.4449 | 2.7928 | 3.8066 | 1.0887 | 4.1429 | 1.7572 | 4.6921 | 3.9257 | 1.7700 | H9 | 2.4909 | 2.6959 | 1.0888 | 2.9335 | 1.7685 | 3.3132 | 1.7700 | 3.9257 | 2.6168 | H10 | 2.4909 | 2.6959 | 2.9335 | 1.0888 | 3.3132 | 1.7685 | 3.9257 | 1.7700 | 2.6168 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C3 | H5 | 109.058 | P1 | C3 | H7 | 109.608 | |
P1 | C3 | H9 | 113.061 | P1 | C4 | H6 | 109.058 | |
P1 | C4 | H8 | 109.608 | P1 | C4 | H10 | 113.061 | |
H2 | P1 | C3 | 97.392 | H2 | P1 | C4 | 97.392 | |
C3 | P1 | C4 | 99.762 | H5 | C3 | H7 | 107.602 | |
H5 | C3 | H9 | 108.610 | H6 | C4 | H8 | 107.602 | |
H6 | C4 | H10 | 108.610 | H7 | C3 | H9 | 108.754 | |
H8 | C4 | H10 | 108.754 |