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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -460.166494 |
Energy at 298.15K | -460.176220 |
HF Energy | -459.566332 |
Nuclear repulsion energy | 176.532039 |
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 | 3133 | 3013 | ||||
2 | A1 | 3044 | 2927 | ||||
3 | A1 | 1528 | 1469 | ||||
4 | A1 | 1403 | 1349 | ||||
5 | A1 | 1015 | 976 | ||||
6 | A1 | 669 | 643 | ||||
7 | A1 | 292 | 281 | ||||
8 | A2 | 3148 | 3027 | ||||
9 | A2 | 1505 | 1447 | ||||
10 | A2 | 825 | 793 | ||||
11 | A2 | 175 | 168 | ||||
12 | E | 3149 | 3028 | ||||
12 | E | 3149 | 3028 | ||||
13 | E | 3133 | 3013 | ||||
13 | E | 3133 | 3013 | ||||
14 | E | 3046 | 2929 | ||||
14 | E | 3046 | 2929 | ||||
15 | E | 1520 | 1461 | ||||
15 | E | 1520 | 1461 | ||||
16 | E | 1509 | 1451 | ||||
16 | E | 1509 | 1451 | ||||
17 | E | 1379 | 1326 | ||||
17 | E | 1379 | 1326 | ||||
18 | E | 997 | 958 | ||||
18 | E | 997 | 958 | ||||
19 | E | 879 | 845 | ||||
19 | E | 879 | 845 | ||||
20 | E | 730 | 702 | ||||
20 | E | 730 | 702 | ||||
21 | E | 253 | 243 | ||||
21 | E | 252 | 242 | ||||
22 | E | 205 | 197 | ||||
22 | E | 204 | 197 |
A | B | C |
---|---|---|
0.19128 | 0.19128 | 0.12301 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.606 |
C2 | 0.000 | 1.631 | -0.280 |
C3 | 1.413 | -0.816 | -0.280 |
C4 | -1.413 | -0.816 | -0.280 |
H5 | 0.000 | 1.512 | -1.372 |
H6 | -0.886 | 2.211 | 0.009 |
H7 | 0.886 | 2.211 | 0.009 |
H8 | 1.310 | -0.756 | -1.372 |
H9 | 2.358 | -0.338 | 0.009 |
H10 | 1.472 | -1.873 | 0.009 |
H11 | -1.310 | -0.756 | -1.372 |
H12 | -1.472 | -1.873 | 0.009 |
H13 | -2.358 | -0.338 | 0.009 |
P1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.8564 | 1.8564 | 1.8564 | 2.4904 | 2.4557 | 2.4557 | 2.4904 | 2.4557 | 2.4557 | 2.4904 | 2.4557 | 2.4557 | C2 | 1.8564 | 2.8257 | 2.8257 | 1.0993 | 1.0973 | 1.0973 | 2.9343 | 3.0859 | 3.8117 | 2.9343 | 3.8117 | 3.0859 | C3 | 1.8564 | 2.8257 | 2.8257 | 2.9343 | 3.8117 | 3.0859 | 1.0993 | 1.0973 | 1.0973 | 2.9343 | 3.0859 | 3.8117 | C4 | 1.8564 | 2.8257 | 2.8257 | 2.9343 | 3.0859 | 3.8117 | 2.9343 | 3.8117 | 3.0859 | 1.0993 | 1.0973 | 1.0973 | H5 | 2.4904 | 1.0993 | 2.9343 | 2.9343 | 1.7836 | 1.7836 | 2.6194 | 3.3004 | 3.9413 | 2.6194 | 3.9413 | 3.3004 | H6 | 2.4557 | 1.0973 | 3.8117 | 3.0859 | 1.7836 | 1.7718 | 3.9413 | 4.1257 | 4.7157 | 3.3004 | 4.1257 | 2.9439 | H7 | 2.4557 | 1.0973 | 3.0859 | 3.8117 | 1.7836 | 1.7718 | 3.3004 | 2.9439 | 4.1257 | 3.9413 | 4.7157 | 4.1257 | H8 | 2.4904 | 2.9343 | 1.0993 | 2.9343 | 2.6194 | 3.9413 | 3.3004 | 1.7836 | 1.7836 | 2.6194 | 3.3004 | 3.9413 | H9 | 2.4557 | 3.0859 | 1.0973 | 3.8117 | 3.3004 | 4.1257 | 2.9439 | 1.7836 | 1.7718 | 3.9413 | 4.1257 | 4.7157 | H10 | 2.4557 | 3.8117 | 1.0973 | 3.0859 | 3.9413 | 4.7157 | 4.1257 | 1.7836 | 1.7718 | 3.3004 | 2.9439 | 4.1257 | H11 | 2.4904 | 2.9343 | 2.9343 | 1.0993 | 2.6194 | 3.3004 | 3.9413 | 2.6194 | 3.9413 | 3.3004 | 1.7836 | 1.7836 | H12 | 2.4557 | 3.8117 | 3.0859 | 1.0973 | 3.9413 | 4.1257 | 4.7157 | 3.3004 | 4.1257 | 2.9439 | 1.7836 | 1.7718 | H13 | 2.4557 | 3.0859 | 3.8117 | 1.0973 | 3.3004 | 2.9439 | 4.1257 | 3.9413 | 4.7157 | 4.1257 | 1.7836 | 1.7718 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H5 | 112.281 | P1 | C2 | H6 | 109.806 | |
P1 | C2 | H7 | 109.806 | P1 | C3 | H8 | 112.281 | |
P1 | C3 | H9 | 109.806 | P1 | C3 | H10 | 109.806 | |
P1 | C4 | H11 | 112.281 | P1 | C4 | H12 | 109.806 | |
P1 | C4 | H13 | 109.806 | C2 | P1 | C3 | 99.119 | |
C2 | P1 | C4 | 99.119 | C3 | P1 | C4 | 99.119 | |
H5 | C2 | H6 | 108.577 | H5 | C2 | H7 | 108.577 | |
H6 | C2 | H7 | 107.672 | H8 | C3 | H9 | 108.577 | |
H8 | C3 | H10 | 108.577 | H9 | C3 | H10 | 107.672 | |
H11 | C4 | H12 | 108.577 | H11 | C4 | H13 | 108.577 | |
H12 | C4 | H13 | 107.672 |