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 | -927.163711 |
Energy at 298.15K | |
HF Energy | -926.614123 |
Nuclear repulsion energy | 293.574526 |
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' | 2327 | 2327 | 0.00 | |||
2 | A' | 2303 | 2303 | 0.00 | |||
3 | A' | 1082 | 1082 | 0.00 | |||
4 | A' | 1020 | 1020 | 0.00 | |||
5 | A' | 690 | 690 | 0.00 | |||
6 | A' | 509 | 509 | 0.00 | |||
7 | A" | 2310 | 2310 | 433.46 | |||
8 | A" | 1006 | 1006 | 220.39 | |||
9 | A" | 792 | 792 | 129.80 | |||
10 | A" | 187 | 187 | 0.27 | |||
11 | A" | 130 | 130 | 0.25 | |||
12 | E' | 2316 | 2316 | 300.56 | |||
12 | E' | 2316 | 2316 | 300.56 | |||
13 | E' | 2310 | 2310 | 26.45 | |||
13 | E' | 2310 | 2310 | 26.45 | |||
14 | E' | 1065 | 1065 | 91.24 | |||
14 | E' | 1065 | 1065 | 91.24 | |||
15 | E' | 1029 | 1029 | 221.70 | |||
15 | E' | 1029 | 1029 | 221.70 | |||
16 | E' | 998 | 998 | 675.42 | |||
16 | E' | 998 | 998 | 675.42 | |||
17 | E' | 728 | 728 | 0.84 | |||
17 | E' | 728 | 728 | 0.84 | |||
18 | E' | 185 | 185 | 0.61 | |||
18 | E' | 185 | 185 | 0.61 | |||
19 | E" | 2306 | 2306 | 0.00 | |||
19 | E" | 2306 | 2306 | 0.00 | |||
20 | E" | 1001 | 1001 | 0.00 | |||
20 | E" | 1001 | 1001 | 0.00 | |||
21 | E" | 726 | 726 | 0.00 | |||
21 | E" | 726 | 726 | 0.00 | |||
22 | E" | 99 | 99 | 0.00 | |||
22 | E" | 99 | 99 | 0.00 |
A | B | C |
---|---|---|
0.10439 | 0.10439 | 0.05512 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.732 | 0.000 |
Si3 | -1.500 | -0.866 | 0.000 |
Si4 | 1.500 | -0.866 | 0.000 |
H5 | -1.405 | 2.174 | 0.000 |
H6 | -1.180 | -2.304 | 0.000 |
H7 | 2.585 | 0.130 | 0.000 |
H8 | 0.677 | 2.270 | 1.191 |
H9 | 0.677 | 2.270 | -1.191 |
H10 | -2.304 | -0.549 | 1.191 |
H11 | -2.304 | -0.549 | -1.191 |
H12 | 1.627 | -1.721 | 1.191 |
H13 | 1.627 | -1.721 | -1.191 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7315 | 1.7315 | 1.7315 | 2.5885 | 2.5885 | 2.5885 | 2.6513 | 2.6513 | 2.6513 | 2.6513 | 2.6513 | 2.6513 | Si2 | 1.7315 | 2.9991 | 2.9991 | 1.4733 | 4.2045 | 3.0410 | 1.4721 | 1.4721 | 3.4538 | 3.4538 | 3.9984 | 3.9984 | Si3 | 1.7315 | 2.9991 | 2.9991 | 3.0410 | 1.4733 | 4.2045 | 3.9984 | 3.9984 | 1.4721 | 1.4721 | 3.4538 | 3.4538 | Si4 | 1.7315 | 2.9991 | 2.9991 | 4.2045 | 3.0410 | 1.4733 | 3.4538 | 3.4538 | 3.9984 | 3.9984 | 1.4721 | 1.4721 | H5 | 2.5885 | 1.4733 | 3.0410 | 4.2045 | 4.4835 | 4.4835 | 2.4007 | 2.4007 | 3.1050 | 3.1050 | 5.0780 | 5.0780 | H6 | 2.5885 | 4.2045 | 1.4733 | 3.0410 | 4.4835 | 4.4835 | 5.0780 | 5.0780 | 2.4007 | 2.4007 | 3.1050 | 3.1050 | H7 | 2.5885 | 3.0410 | 4.2045 | 1.4733 | 4.4835 | 4.4835 | 3.1050 | 3.1050 | 5.0780 | 5.0780 | 2.4007 | 2.4007 | H8 | 2.6513 | 1.4721 | 3.9984 | 3.4538 | 2.4007 | 5.0780 | 3.1050 | 2.3830 | 4.1024 | 4.7443 | 4.1024 | 4.7443 | H9 | 2.6513 | 1.4721 | 3.9984 | 3.4538 | 2.4007 | 5.0780 | 3.1050 | 2.3830 | 4.7443 | 4.1024 | 4.7443 | 4.1024 | H10 | 2.6513 | 3.4538 | 1.4721 | 3.9984 | 3.1050 | 2.4007 | 5.0780 | 4.1024 | 4.7443 | 2.3830 | 4.1024 | 4.7443 | H11 | 2.6513 | 3.4538 | 1.4721 | 3.9984 | 3.1050 | 2.4007 | 5.0780 | 4.7443 | 4.1024 | 2.3830 | 4.7443 | 4.1024 | H12 | 2.6513 | 3.9984 | 3.4538 | 1.4721 | 5.0780 | 3.1050 | 2.4007 | 4.1024 | 4.7443 | 4.1024 | 4.7443 | 2.3830 | H13 | 2.6513 | 3.9984 | 3.4538 | 1.4721 | 5.0780 | 3.1050 | 2.4007 | 4.7443 | 4.1024 | 4.7443 | 4.1024 | 2.3830 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.471 | N1 | Si2 | H8 | 111.450 | |
N1 | Si2 | H9 | 111.450 | N1 | Si3 | H6 | 107.471 | |
N1 | Si3 | H10 | 111.450 | N1 | Si3 | H11 | 111.450 | |
N1 | Si4 | H7 | 107.471 | N1 | Si4 | H12 | 111.450 | |
N1 | Si4 | H13 | 111.450 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 109.183 | H5 | Si2 | H9 | 109.183 | |
H6 | Si3 | H10 | 109.183 | H6 | Si3 | H11 | 109.183 | |
H7 | Si4 | H12 | 109.183 | H7 | Si4 | H13 | 109.183 | |
H8 | Si2 | H9 | 108.067 | H10 | Si3 | H11 | 108.067 | |
H12 | Si4 | H13 | 108.067 |