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 | D2D | 1A1 |
hartrees | |
---|---|
Energy at 0K | -116.405521 |
Energy at 298.15K | |
HF Energy | -115.905667 |
Nuclear repulsion energy | 59.273536 |
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 | 3173 | 2963 | 0.00 | |||
2 | A1 | 1513 | 1412 | 0.00 | |||
3 | A1 | 1109 | 1036 | 0.00 | |||
4 | B1 | 890 | 831 | 0.00 | |||
5 | B2 | 3172 | 2962 | 1.28 | |||
6 | B2 | 2071 | 1933 | 44.46 | |||
7 | B2 | 1455 | 1359 | 2.72 | |||
8 | E | 3256 | 3040 | 0.93 | |||
8 | E | 3256 | 3040 | 0.93 | |||
9 | E | 1035 | 966 | 1.84 | |||
9 | E | 1035 | 966 | 1.84 | |||
10 | E | 890 | 831 | 51.96 | |||
10 | E | 890 | 831 | 51.96 | |||
11 | E | 364 | 340 | 5.86 | |||
11 | E | 364 | 340 | 5.86 |
A | B | C |
---|---|---|
4.85958 | 0.29761 | 0.29761 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
C2 | 0.000 | 0.000 | 1.306 |
C3 | 0.000 | 0.000 | -1.306 |
H4 | 0.000 | 0.928 | 1.861 |
H5 | 0.000 | -0.928 | 1.861 |
H6 | 0.928 | 0.000 | -1.861 |
H7 | -0.928 | 0.000 | -1.861 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3062 | 1.3062 | 2.0795 | 2.0795 | 2.0795 | 2.0795 | C2 | 1.3062 | 2.6123 | 1.0810 | 1.0810 | 3.3004 | 3.3004 | C3 | 1.3062 | 2.6123 | 3.3004 | 3.3004 | 1.0810 | 1.0810 | H4 | 2.0795 | 1.0810 | 3.3004 | 1.8553 | 3.9468 | 3.9468 | H5 | 2.0795 | 1.0810 | 3.3004 | 1.8553 | 3.9468 | 3.9468 | H6 | 2.0795 | 3.3004 | 1.0810 | 3.9468 | 3.9468 | 1.8553 | H7 | 2.0795 | 3.3004 | 1.0810 | 3.9468 | 3.9468 | 1.8553 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 120.893 | C1 | C2 | H5 | 120.893 | |
C1 | C3 | H6 | 120.893 | C1 | C3 | H7 | 120.893 | |
C2 | C1 | C3 | 180.000 | H4 | C2 | H5 | 118.215 | |
H6 | C3 | H7 | 118.215 |