Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3H | 1A' |
hartrees | |
---|---|
Energy at 0K | -927.210176 |
Energy at 298.15K | |
HF Energy | -926.614958 |
Nuclear repulsion energy | 291.217686 |
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' | 2288 | 2172 | 0.00 | 710.39 | 0.00 | 0.01 |
2 | A' | 2275 | 2160 | 0.00 | 82.94 | 0.57 | 0.73 |
3 | A' | 1049 | 996 | 0.00 | 4.35 | 0.74 | 0.85 |
4 | A' | 993 | 943 | 0.00 | 6.54 | 0.75 | 0.86 |
5 | A' | 664 | 631 | 0.00 | 0.59 | 0.20 | 0.33 |
6 | A' | 490 | 465 | 0.00 | 17.23 | 0.05 | 0.10 |
7 | A" | 2279 | 2164 | 393.04 | 0.00 | 0.73 | 0.85 |
8 | A" | 977 | 927 | 193.72 | 0.00 | 0.75 | 0.86 |
9 | A" | 750 | 712 | 113.77 | 0.00 | 0.75 | 0.86 |
10 | A" | 167 | 159 | 0.39 | 0.00 | 0.75 | 0.86 |
11 | A" | 100 | 95 | 0.21 | 0.00 | 0.75 | 0.86 |
12 | E' | 2286 | 2170 | 246.08 | 61.75 | 0.75 | 0.86 |
12 | E' | 2286 | 2170 | 246.08 | 61.75 | 0.75 | 0.86 |
13 | E' | 2274 | 2159 | 56.23 | 1.30 | 0.75 | 0.86 |
13 | E' | 2274 | 2159 | 56.23 | 1.30 | 0.75 | 0.86 |
14 | E' | 1028 | 976 | 66.37 | 2.70 | 0.75 | 0.86 |
14 | E' | 1028 | 976 | 66.37 | 2.70 | 0.75 | 0.86 |
15 | E' | 1002 | 952 | 198.73 | 5.17 | 0.75 | 0.86 |
15 | E' | 1002 | 952 | 198.73 | 5.17 | 0.75 | 0.86 |
16 | E' | 967 | 918 | 651.87 | 8.42 | 0.75 | 0.86 |
16 | E' | 967 | 918 | 651.87 | 8.42 | 0.75 | 0.86 |
17 | E' | 703 | 668 | 1.02 | 7.77 | 0.75 | 0.86 |
17 | E' | 703 | 668 | 1.02 | 7.77 | 0.75 | 0.86 |
18 | E' | 172 | 163 | 0.61 | 0.10 | 0.75 | 0.86 |
18 | E' | 172 | 163 | 0.61 | 0.10 | 0.75 | 0.86 |
19 | E" | 2276 | 2161 | 0.00 | 111.65 | 0.75 | 0.86 |
19 | E" | 2276 | 2161 | 0.00 | 111.65 | 0.75 | 0.86 |
20 | E" | 973 | 924 | 0.00 | 14.87 | 0.75 | 0.86 |
20 | E" | 973 | 924 | 0.00 | 14.87 | 0.75 | 0.86 |
21 | E" | 703 | 667 | 0.00 | 7.82 | 0.75 | 0.86 |
21 | E" | 703 | 667 | 0.00 | 7.82 | 0.75 | 0.86 |
22 | E" | 83 | 79 | 0.00 | 0.20 | 0.75 | 0.86 |
22 | E" | 83 | 79 | 0.00 | 0.20 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.10264 | 0.10264 | 0.05418 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.747 | 0.000 |
Si3 | -1.513 | -0.874 | 0.000 |
Si4 | 1.513 | -0.874 | 0.000 |
H5 | -1.415 | 2.185 | 0.000 |
H6 | -1.185 | -2.318 | 0.000 |
H7 | 2.599 | 0.133 | 0.000 |
H8 | 0.681 | 2.287 | 1.198 |
H9 | 0.681 | 2.287 | -1.198 |
H10 | -2.321 | -0.554 | 1.198 |
H11 | -2.321 | -0.554 | -1.198 |
H12 | 1.640 | -1.733 | 1.198 |
H13 | 1.640 | -1.733 | -1.198 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7472 | 1.7472 | 1.7472 | 2.6028 | 2.6028 | 2.6028 | 2.6698 | 2.6698 | 2.6698 | 2.6698 | 2.6698 | 2.6698 | Si2 | 1.7472 | 3.0262 | 3.0262 | 1.4808 | 4.2339 | 3.0600 | 1.4799 | 1.4799 | 3.4807 | 3.4807 | 4.0295 | 4.0295 | Si3 | 1.7472 | 3.0262 | 3.0262 | 3.0600 | 1.4808 | 4.2339 | 4.0295 | 4.0295 | 1.4799 | 1.4799 | 3.4807 | 3.4807 | Si4 | 1.7472 | 3.0262 | 3.0262 | 4.2339 | 3.0600 | 1.4808 | 3.4807 | 3.4807 | 4.0295 | 4.0295 | 1.4799 | 1.4799 | H5 | 2.6028 | 1.4808 | 3.0600 | 4.2339 | 4.5082 | 4.5082 | 2.4160 | 2.4160 | 3.1234 | 3.1234 | 5.1103 | 5.1103 | H6 | 2.6028 | 4.2339 | 1.4808 | 3.0600 | 4.5082 | 4.5082 | 5.1103 | 5.1103 | 2.4160 | 2.4160 | 3.1234 | 3.1234 | H7 | 2.6028 | 3.0600 | 4.2339 | 1.4808 | 4.5082 | 4.5082 | 3.1234 | 3.1234 | 5.1103 | 5.1103 | 2.4160 | 2.4160 | H8 | 2.6698 | 1.4799 | 4.0295 | 3.4807 | 2.4160 | 5.1103 | 3.1234 | 2.3962 | 4.1325 | 4.7769 | 4.1325 | 4.7769 | H9 | 2.6698 | 1.4799 | 4.0295 | 3.4807 | 2.4160 | 5.1103 | 3.1234 | 2.3962 | 4.7769 | 4.1325 | 4.7769 | 4.1325 | H10 | 2.6698 | 3.4807 | 1.4799 | 4.0295 | 3.1234 | 2.4160 | 5.1103 | 4.1325 | 4.7769 | 2.3962 | 4.1325 | 4.7769 | H11 | 2.6698 | 3.4807 | 1.4799 | 4.0295 | 3.1234 | 2.4160 | 5.1103 | 4.7769 | 4.1325 | 2.3962 | 4.7769 | 4.1325 | H12 | 2.6698 | 4.0295 | 3.4807 | 1.4799 | 5.1103 | 3.1234 | 2.4160 | 4.1325 | 4.7769 | 4.1325 | 4.7769 | 2.3962 | H13 | 2.6698 | 4.0295 | 3.4807 | 1.4799 | 5.1103 | 3.1234 | 2.4160 | 4.7769 | 4.1325 | 4.7769 | 4.1325 | 2.3962 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.190 | N1 | Si2 | H8 | 111.379 | |
N1 | Si2 | H9 | 111.379 | N1 | Si3 | H6 | 107.190 | |
N1 | Si3 | H10 | 111.379 | N1 | Si3 | H11 | 111.379 | |
N1 | Si4 | H7 | 107.190 | N1 | Si4 | H12 | 111.379 | |
N1 | Si4 | H13 | 111.379 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 109.380 | H5 | Si2 | H9 | 109.380 | |
H6 | Si3 | H10 | 109.380 | H6 | Si3 | H11 | 109.380 | |
H7 | Si4 | H12 | 109.380 | H7 | Si4 | H13 | 109.380 | |
H8 | Si2 | H9 | 108.109 | H10 | Si3 | H11 | 108.109 | |
H12 | Si4 | H13 | 108.109 |