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 | -926.994943 |
Energy at 298.15K | |
HF Energy | -926.532307 |
Nuclear repulsion energy | 288.366123 |
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' | 2305 | 2130 | 0.00 | |||
2 | A' | 2288 | 2114 | 0.00 | |||
3 | A' | 1073 | 991 | 0.00 | |||
4 | A' | 1006 | 929 | 0.00 | |||
5 | A' | 684 | 632 | 0.00 | |||
6 | A' | 491 | 454 | 0.00 | |||
7 | A" | 2292 | 2118 | 425.88 | |||
8 | A" | 990 | 915 | 234.62 | |||
9 | A" | 775 | 716 | 140.25 | |||
10 | A" | 174 | 160 | 0.91 | |||
11 | A" | 102 | 94 | 0.13 | |||
12 | E' | 2299 | 2124 | 282.73 | |||
12 | E' | 2299 | 2124 | 282.73 | |||
13 | E' | 2290 | 2116 | 44.08 | |||
13 | E' | 2290 | 2116 | 44.08 | |||
14 | E' | 1039 | 960 | 24.96 | |||
14 | E' | 1039 | 960 | 24.96 | |||
15 | E' | 1013 | 936 | 219.47 | |||
15 | E' | 1013 | 936 | 219.47 | |||
16 | E' | 981 | 906 | 762.56 | |||
16 | E' | 981 | 906 | 762.56 | |||
17 | E' | 709 | 656 | 4.26 | |||
17 | E' | 709 | 656 | 4.26 | |||
18 | E' | 186 | 172 | 0.80 | |||
18 | E' | 186 | 172 | 0.80 | |||
19 | E" | 2289 | 2115 | 0.00 | |||
19 | E" | 2289 | 2115 | 0.00 | |||
20 | E" | 984 | 910 | 0.00 | |||
20 | E" | 984 | 910 | 0.00 | |||
21 | E" | 721 | 666 | 0.00 | |||
21 | E" | 721 | 666 | 0.00 | |||
22 | E" | 80 | 74 | 0.00 | |||
22 | E" | 80 | 74 | 0.00 |
A | B | C |
---|---|---|
0.10047 | 0.10047 | 0.05300 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.767 | 0.000 |
Si3 | -1.531 | -0.884 | 0.000 |
Si4 | 1.531 | -0.884 | 0.000 |
H5 | -1.418 | 2.211 | 0.000 |
H6 | -1.206 | -2.333 | 0.000 |
H7 | 2.624 | 0.123 | 0.000 |
H8 | 0.682 | 2.310 | 1.202 |
H9 | 0.682 | 2.310 | -1.202 |
H10 | -2.342 | -0.564 | 1.202 |
H11 | -2.342 | -0.564 | -1.202 |
H12 | 1.659 | -1.746 | 1.202 |
H13 | 1.659 | -1.746 | -1.202 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7673 | 1.7673 | 1.7673 | 2.6265 | 2.6265 | 2.6265 | 2.6921 | 2.6921 | 2.6921 | 2.6921 | 2.6921 | 2.6921 | Si2 | 1.7673 | 3.0610 | 3.0610 | 1.4858 | 4.2742 | 3.0964 | 1.4853 | 1.4853 | 3.5164 | 3.5164 | 4.0672 | 4.0672 | Si3 | 1.7673 | 3.0610 | 3.0610 | 3.0964 | 1.4858 | 4.2742 | 4.0672 | 4.0672 | 1.4853 | 1.4853 | 3.5164 | 3.5164 | Si4 | 1.7673 | 3.0610 | 3.0610 | 4.2742 | 3.0964 | 1.4858 | 3.5164 | 3.5164 | 4.0672 | 4.0672 | 1.4853 | 1.4853 | H5 | 2.6265 | 1.4858 | 3.0964 | 4.2742 | 4.5491 | 4.5491 | 2.4222 | 2.4222 | 3.1621 | 3.1621 | 5.1548 | 5.1548 | H6 | 2.6265 | 4.2742 | 1.4858 | 3.0964 | 4.5491 | 4.5491 | 5.1548 | 5.1548 | 2.4222 | 2.4222 | 3.1621 | 3.1621 | H7 | 2.6265 | 3.0964 | 4.2742 | 1.4858 | 4.5491 | 4.5491 | 3.1621 | 3.1621 | 5.1548 | 5.1548 | 2.4222 | 2.4222 | H8 | 2.6921 | 1.4853 | 4.0672 | 3.5164 | 2.4222 | 5.1548 | 3.1621 | 2.4049 | 4.1720 | 4.8155 | 4.1720 | 4.8155 | H9 | 2.6921 | 1.4853 | 4.0672 | 3.5164 | 2.4222 | 5.1548 | 3.1621 | 2.4049 | 4.8155 | 4.1720 | 4.8155 | 4.1720 | H10 | 2.6921 | 3.5164 | 1.4853 | 4.0672 | 3.1621 | 2.4222 | 5.1548 | 4.1720 | 4.8155 | 2.4049 | 4.1720 | 4.8155 | H11 | 2.6921 | 3.5164 | 1.4853 | 4.0672 | 3.1621 | 2.4222 | 5.1548 | 4.8155 | 4.1720 | 2.4049 | 4.8155 | 4.1720 | H12 | 2.6921 | 4.0672 | 3.5164 | 1.4853 | 5.1548 | 3.1621 | 2.4222 | 4.1720 | 4.8155 | 4.1720 | 4.8155 | 2.4049 | H13 | 2.6921 | 4.0672 | 3.5164 | 1.4853 | 5.1548 | 3.1621 | 2.4222 | 4.8155 | 4.1720 | 4.8155 | 4.1720 | 2.4049 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.367 | N1 | Si2 | H8 | 111.433 | |
N1 | Si2 | H9 | 111.433 | N1 | Si3 | H6 | 107.367 | |
N1 | Si3 | H10 | 111.433 | N1 | Si3 | H11 | 111.433 | |
N1 | Si4 | H7 | 107.367 | N1 | Si4 | H12 | 111.433 | |
N1 | Si4 | H13 | 111.433 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 109.231 | H5 | Si2 | H9 | 109.231 | |
H6 | Si3 | H10 | 109.231 | H6 | Si3 | H11 | 109.231 | |
H7 | Si4 | H12 | 109.231 | H7 | Si4 | H13 | 109.231 | |
H8 | Si2 | H9 | 108.111 | H10 | Si3 | H11 | 108.111 | |
H12 | Si4 | H13 | 108.111 |