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 | C3H | 1A' |
hartrees | |
---|---|
Energy at 0K | -927.144450 |
Energy at 298.15K | |
HF Energy | -926.582140 |
Nuclear repulsion energy | 291.056435 |
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' | 2298 | 2192 | 0.00 | |||
2 | A' | 2280 | 2175 | 0.00 | |||
3 | A' | 1070 | 1021 | 0.00 | |||
4 | A' | 1005 | 959 | 0.00 | |||
5 | A' | 676 | 645 | 0.00 | |||
6 | A' | 496 | 474 | 0.00 | |||
7 | A" | 2283 | 2178 | 434.80 | |||
8 | A" | 987 | 942 | 259.61 | |||
9 | A" | 778 | 742 | 146.15 | |||
10 | A" | 185 | 176 | 0.83 | |||
11 | A" | 122 | 116 | 0.13 | |||
12 | E' | 2290 | 2185 | 292.88 | |||
12 | E' | 2290 | 2185 | 292.88 | |||
13 | E' | 2282 | 2177 | 32.25 | |||
13 | E' | 2282 | 2177 | 32.25 | |||
14 | E' | 1040 | 992 | 43.60 | |||
14 | E' | 1040 | 992 | 43.60 | |||
15 | E' | 1013 | 967 | 247.59 | |||
15 | E' | 1013 | 967 | 247.59 | |||
16 | E' | 981 | 936 | 756.58 | |||
16 | E' | 981 | 936 | 756.58 | |||
17 | E' | 712 | 680 | 1.77 | |||
17 | E' | 712 | 680 | 1.77 | |||
18 | E' | 188 | 180 | 0.61 | |||
18 | E' | 188 | 180 | 0.61 | |||
19 | E" | 2280 | 2175 | 0.00 | |||
19 | E" | 2280 | 2175 | 0.00 | |||
20 | E" | 981 | 936 | 0.00 | |||
20 | E" | 981 | 936 | 0.00 | |||
21 | E" | 714 | 681 | 0.00 | |||
21 | E" | 714 | 681 | 0.00 | |||
22 | E" | 89 | 85 | 0.00 | |||
22 | E" | 89 | 85 | 0.00 |
A | B | C |
---|---|---|
0.10248 | 0.10248 | 0.05409 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.748 | 0.000 |
Si3 | -1.514 | -0.874 | 0.000 |
Si4 | 1.514 | -0.874 | 0.000 |
H5 | -1.412 | 2.189 | 0.000 |
H6 | -1.189 | -2.317 | 0.000 |
H7 | 2.602 | 0.129 | 0.000 |
H8 | 0.677 | 2.294 | 1.196 |
H9 | 0.677 | 2.294 | -1.196 |
H10 | -2.325 | -0.561 | 1.196 |
H11 | -2.325 | -0.561 | -1.196 |
H12 | 1.648 | -1.733 | 1.196 |
H13 | 1.648 | -1.733 | -1.196 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7484 | 1.7484 | 1.7484 | 2.6047 | 2.6047 | 2.6047 | 2.6740 | 2.6740 | 2.6740 | 2.6740 | 2.6740 | 2.6740 | Si2 | 1.7484 | 3.0284 | 3.0284 | 1.4793 | 4.2362 | 3.0646 | 1.4784 | 1.4784 | 3.4884 | 3.4884 | 4.0333 | 4.0333 | Si3 | 1.7484 | 3.0284 | 3.0284 | 3.0646 | 1.4793 | 4.2362 | 4.0333 | 4.0333 | 1.4784 | 1.4784 | 3.4884 | 3.4884 | Si4 | 1.7484 | 3.0284 | 3.0284 | 4.2362 | 3.0646 | 1.4793 | 3.4884 | 3.4884 | 4.0333 | 4.0333 | 1.4784 | 1.4784 | H5 | 2.6047 | 1.4793 | 3.0646 | 4.2362 | 4.5115 | 4.5115 | 2.4093 | 2.4093 | 3.1343 | 3.1343 | 5.1163 | 5.1163 | H6 | 2.6047 | 4.2362 | 1.4793 | 3.0646 | 4.5115 | 4.5115 | 5.1163 | 5.1163 | 2.4093 | 2.4093 | 3.1343 | 3.1343 | H7 | 2.6047 | 3.0646 | 4.2362 | 1.4793 | 4.5115 | 4.5115 | 3.1343 | 3.1343 | 5.1163 | 5.1163 | 2.4093 | 2.4093 | H8 | 2.6740 | 1.4784 | 4.0333 | 3.4884 | 2.4093 | 5.1163 | 3.1343 | 2.3919 | 4.1425 | 4.7835 | 4.1425 | 4.7835 | H9 | 2.6740 | 1.4784 | 4.0333 | 3.4884 | 2.4093 | 5.1163 | 3.1343 | 2.3919 | 4.7835 | 4.1425 | 4.7835 | 4.1425 | H10 | 2.6740 | 3.4884 | 1.4784 | 4.0333 | 3.1343 | 2.4093 | 5.1163 | 4.1425 | 4.7835 | 2.3919 | 4.1425 | 4.7835 | H11 | 2.6740 | 3.4884 | 1.4784 | 4.0333 | 3.1343 | 2.4093 | 5.1163 | 4.7835 | 4.1425 | 2.3919 | 4.7835 | 4.1425 | H12 | 2.6740 | 4.0333 | 3.4884 | 1.4784 | 5.1163 | 3.1343 | 2.4093 | 4.1425 | 4.7835 | 4.1425 | 4.7835 | 2.3919 | H13 | 2.6740 | 4.0333 | 3.4884 | 1.4784 | 5.1163 | 3.1343 | 2.4093 | 4.7835 | 4.1425 | 4.7835 | 4.1425 | 2.3919 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.314 | N1 | Si2 | H8 | 111.653 | |
N1 | Si2 | H9 | 111.653 | N1 | Si3 | H6 | 107.314 | |
N1 | Si3 | H10 | 111.653 | N1 | Si3 | H11 | 111.653 | |
N1 | Si4 | H7 | 107.314 | N1 | Si4 | H12 | 111.653 | |
N1 | Si4 | H13 | 111.653 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 109.095 | H5 | Si2 | H9 | 109.095 | |
H6 | Si3 | H10 | 109.095 | H6 | Si3 | H11 | 109.095 | |
H7 | Si4 | H12 | 109.095 | H7 | Si4 | H13 | 109.095 | |
H8 | Si2 | H9 | 107.983 | H10 | Si3 | H11 | 107.983 | |
H12 | Si4 | H13 | 107.983 |