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 | -421.029937 |
Energy at 298.15K | -421.037763 |
HF Energy | -420.548007 |
Nuclear repulsion energy | 113.435218 |
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' | 3214 | 3036 | 6.40 | |||
2 | A' | 3210 | 3032 | 8.59 | |||
3 | A' | 3106 | 2934 | 7.94 | |||
4 | A' | 2473 | 2336 | 70.07 | |||
5 | A' | 1509 | 1425 | 11.21 | |||
6 | A' | 1508 | 1424 | 1.00 | |||
7 | A' | 1355 | 1280 | 1.11 | |||
8 | A' | 1033 | 976 | 31.91 | |||
9 | A' | 984 | 929 | 30.34 | |||
10 | A' | 739 | 698 | 1.20 | |||
11 | A' | 688 | 650 | 1.70 | |||
12 | A' | 263 | 248 | 0.12 | |||
13 | A' | 201 | 190 | 0.17 | |||
14 | A" | 3215 | 3037 | 1.36 | |||
15 | A" | 3211 | 3033 | 0.54 | |||
16 | A" | 3109 | 2937 | 6.95 | |||
17 | A" | 1499 | 1416 | 6.04 | |||
18 | A" | 1493 | 1410 | 2.83 | |||
19 | A" | 1338 | 1264 | 0.68 | |||
20 | A" | 1050 | 992 | 26.09 | |||
21 | A" | 847 | 800 | 1.22 | |||
22 | A" | 747 | 705 | 9.70 | |||
23 | A" | 723 | 683 | 4.72 | |||
24 | A" | 192 | 181 | 0.01 |
A | B | C |
---|---|---|
0.53146 | 0.23555 | 0.18069 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.037 | -0.668 | 0.000 |
H2 | 1.349 | -0.943 | 0.000 |
C3 | -0.037 | 0.530 | 1.410 |
C4 | -0.037 | 0.530 | -1.410 |
H5 | -1.024 | 0.991 | 1.477 |
H6 | -1.024 | 0.991 | -1.477 |
H7 | 0.144 | -0.002 | 2.344 |
H8 | 0.144 | -0.002 | -2.344 |
H9 | 0.710 | 1.316 | 1.297 |
H10 | 0.710 | 1.316 | -1.297 |
P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.4133 | 1.8505 | 1.8505 | 2.4307 | 2.4307 | 2.4436 | 2.4436 | 2.4855 | 2.4855 | H2 | 1.4133 | 2.4660 | 2.4660 | 3.3991 | 3.3991 | 2.7988 | 2.7988 | 2.6822 | 2.6822 | C3 | 1.8505 | 2.4660 | 2.8198 | 1.0909 | 3.0856 | 1.0905 | 3.7959 | 1.0903 | 2.9158 | C4 | 1.8505 | 2.4660 | 2.8198 | 3.0856 | 1.0909 | 3.7959 | 1.0905 | 2.9158 | 1.0903 | H5 | 2.4307 | 3.3991 | 1.0909 | 3.0856 | 2.9544 | 1.7610 | 4.1172 | 1.7735 | 3.2875 | H6 | 2.4307 | 3.3991 | 3.0856 | 1.0909 | 2.9544 | 4.1172 | 1.7610 | 3.2875 | 1.7735 | H7 | 2.4436 | 2.7988 | 1.0905 | 3.7959 | 1.7610 | 4.1172 | 4.6882 | 1.7764 | 3.9134 | H8 | 2.4436 | 2.7988 | 3.7959 | 1.0905 | 4.1172 | 1.7610 | 4.6882 | 3.9134 | 1.7764 | H9 | 2.4855 | 2.6822 | 1.0903 | 2.9158 | 1.7735 | 3.2875 | 1.7764 | 3.9134 | 2.5936 | H10 | 2.4855 | 2.6822 | 2.9158 | 1.0903 | 3.2875 | 1.7735 | 3.9134 | 1.7764 | 2.5936 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C3 | H5 | 108.688 | P1 | C3 | H7 | 109.652 | |
P1 | C3 | H9 | 112.812 | P1 | C4 | H6 | 108.688 | |
P1 | C4 | H8 | 109.652 | P1 | C4 | H10 | 112.812 | |
H2 | P1 | C3 | 97.240 | H2 | P1 | C4 | 97.240 | |
C3 | P1 | C4 | 99.261 | H5 | C3 | H7 | 107.663 | |
H5 | C3 | H9 | 108.796 | H6 | C4 | H8 | 107.663 | |
H6 | C4 | H10 | 108.796 | H7 | C3 | H9 | 109.095 | |
H8 | C4 | H10 | 109.095 |