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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -460.253533 |
Energy at 298.15K | -460.263170 |
HF Energy | -459.595847 |
Nuclear repulsion energy | 175.459338 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3109 | 3011 | 42.58 | |||
2 | A1 | 3020 | 2925 | 30.58 | |||
3 | A1 | 1472 | 1426 | 7.63 | |||
4 | A1 | 1329 | 1288 | 3.60 | |||
5 | A1 | 968 | 938 | 20.56 | |||
6 | A1 | 651 | 630 | 0.63 | |||
7 | A1 | 288 | 279 | 0.98 | |||
8 | A2 | 3123 | 3025 | 0.00 | |||
9 | A2 | 1447 | 1402 | 0.00 | |||
10 | A2 | 785 | 761 | 0.00 | |||
11 | A2 | 164 | 159 | 0.00 | |||
12 | E | 3124 | 3026 | 18.98 | |||
12 | E | 3124 | 3026 | 18.98 | |||
13 | E | 3108 | 3010 | 5.57 | |||
13 | E | 3108 | 3010 | 5.57 | |||
14 | E | 3020 | 2926 | 20.09 | |||
14 | E | 3020 | 2926 | 20.09 | |||
15 | E | 1462 | 1416 | 7.00 | |||
15 | E | 1462 | 1416 | 7.00 | |||
16 | E | 1451 | 1406 | 2.79 | |||
16 | E | 1451 | 1406 | 2.79 | |||
17 | E | 1306 | 1265 | 0.98 | |||
17 | E | 1306 | 1265 | 0.98 | |||
18 | E | 954 | 924 | 15.89 | |||
18 | E | 954 | 924 | 15.89 | |||
19 | E | 838 | 812 | 0.09 | |||
19 | E | 838 | 812 | 0.09 | |||
20 | E | 709 | 687 | 11.25 | |||
20 | E | 709 | 687 | 11.25 | |||
21 | E | 248 | 240 | 0.21 | |||
21 | E | 248 | 240 | 0.21 | |||
22 | E | 203 | 196 | 0.00 | |||
22 | E | 203 | 196 | 0.00 |
A | B | C |
---|---|---|
0.18875 | 0.18875 | 0.12220 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.620 |
C2 | 0.000 | 1.637 | -0.286 |
C3 | 1.418 | -0.819 | -0.286 |
C4 | -1.418 | -0.819 | -0.286 |
H5 | 0.000 | 1.498 | -1.383 |
H6 | -0.892 | 2.221 | 0.000 |
H7 | 0.892 | 2.221 | 0.000 |
H8 | 1.298 | -0.749 | -1.383 |
H9 | 2.370 | -0.338 | 0.000 |
H10 | 1.477 | -1.883 | 0.000 |
H11 | -1.298 | -0.749 | -1.383 |
H12 | -1.477 | -1.883 | 0.000 |
H13 | -2.370 | -0.338 | 0.000 |
P1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.8713 | 1.8713 | 1.8713 | 2.5012 | 2.4725 | 2.4725 | 2.5012 | 2.4725 | 2.4725 | 2.5012 | 2.4725 | 2.4725 | C2 | 1.8713 | 2.8361 | 2.8361 | 1.1058 | 1.1039 | 1.1039 | 2.9296 | 3.0981 | 3.8288 | 2.9296 | 3.8288 | 3.0981 | C3 | 1.8713 | 2.8361 | 2.8361 | 2.9296 | 3.8288 | 3.0981 | 1.1058 | 1.1039 | 1.1039 | 2.9296 | 3.0981 | 3.8288 | C4 | 1.8713 | 2.8361 | 2.8361 | 2.9296 | 3.0981 | 3.8288 | 2.9296 | 3.8288 | 3.0981 | 1.1058 | 1.1039 | 1.1039 | H5 | 2.5012 | 1.1058 | 2.9296 | 2.9296 | 1.7976 | 1.7976 | 2.5950 | 3.3013 | 3.9408 | 2.5950 | 3.9408 | 3.3013 | H6 | 2.4725 | 1.1039 | 3.8288 | 3.0981 | 1.7976 | 1.7845 | 3.9408 | 4.1457 | 4.7392 | 3.3013 | 4.1457 | 2.9547 | H7 | 2.4725 | 1.1039 | 3.0981 | 3.8288 | 1.7976 | 1.7845 | 3.3013 | 2.9547 | 4.1457 | 3.9408 | 4.7392 | 4.1457 | H8 | 2.5012 | 2.9296 | 1.1058 | 2.9296 | 2.5950 | 3.9408 | 3.3013 | 1.7976 | 1.7976 | 2.5950 | 3.3013 | 3.9408 | H9 | 2.4725 | 3.0981 | 1.1039 | 3.8288 | 3.3013 | 4.1457 | 2.9547 | 1.7976 | 1.7845 | 3.9408 | 4.1457 | 4.7392 | H10 | 2.4725 | 3.8288 | 1.1039 | 3.0981 | 3.9408 | 4.7392 | 4.1457 | 1.7976 | 1.7845 | 3.3013 | 2.9547 | 4.1457 | H11 | 2.5012 | 2.9296 | 2.9296 | 1.1058 | 2.5950 | 3.3013 | 3.9408 | 2.5950 | 3.9408 | 3.3013 | 1.7976 | 1.7976 | H12 | 2.4725 | 3.8288 | 3.0981 | 1.1039 | 3.9408 | 4.1457 | 4.7392 | 3.3013 | 4.1457 | 2.9547 | 1.7976 | 1.7845 | H13 | 2.4725 | 3.0981 | 3.8288 | 1.1039 | 3.3013 | 2.9547 | 4.1457 | 3.9408 | 4.7392 | 4.1457 | 1.7976 | 1.7845 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H5 | 111.718 | P1 | C2 | H6 | 109.704 | |
P1 | C2 | H7 | 109.704 | P1 | C3 | H8 | 111.718 | |
P1 | C3 | H9 | 109.704 | P1 | C3 | H10 | 109.703 | |
P1 | C4 | H11 | 111.718 | P1 | C4 | H12 | 109.703 | |
P1 | C4 | H13 | 109.704 | C2 | P1 | C3 | 98.543 | |
C2 | P1 | C4 | 98.543 | C3 | P1 | C4 | 98.543 | |
H5 | C2 | H6 | 108.884 | H5 | C2 | H7 | 108.884 | |
H6 | C2 | H7 | 107.860 | H8 | C3 | H9 | 108.884 | |
H8 | C3 | H10 | 108.884 | H9 | C3 | H10 | 107.860 | |
H11 | C4 | H12 | 108.884 | H11 | C4 | H13 | 108.884 | |
H12 | C4 | H13 | 107.860 |