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 | -116.314368 |
Energy at 298.15K | |
HF Energy | -115.875429 |
Nuclear repulsion energy | 58.476319 |
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 | 3160 | 3160 | 0.00 | |||
2 | A1 | 1489 | 1489 | 0.00 | |||
3 | A1 | 1096 | 1096 | 0.00 | |||
4 | B1 | 868 | 868 | 0.00 | |||
5 | B2 | 3159 | 3159 | 3.01 | |||
6 | B2 | 2043 | 2043 | 40.59 | |||
7 | B2 | 1434 | 1434 | 1.71 | |||
8 | E | 3252 | 3252 | 1.52 | |||
8 | E | 3252 | 3252 | 1.52 | |||
9 | E | 1011 | 1011 | 4.04 | |||
9 | E | 1011 | 1011 | 4.04 | |||
10 | E | 887 | 887 | 47.80 | |||
10 | E | 887 | 887 | 47.80 | |||
11 | E | 332 | 332 | 6.67 | |||
11 | E | 332 | 332 | 6.67 |
A | B | C |
---|---|---|
4.75064 | 0.28940 | 0.28940 |
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 | 1.325 |
C3 | 0.000 | 0.000 | -1.325 |
H4 | 0.000 | 0.938 | 1.887 |
H5 | 0.000 | -0.938 | 1.887 |
H6 | 0.938 | 0.000 | -1.887 |
H7 | -0.938 | 0.000 | -1.887 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3248 | 1.3248 | 2.1075 | 2.1075 | 2.1075 | 2.1075 | C2 | 1.3248 | 2.6495 | 1.0939 | 1.0939 | 3.3461 | 3.3461 | C3 | 1.3248 | 2.6495 | 3.3461 | 3.3461 | 1.0939 | 1.0939 | H4 | 2.1075 | 1.0939 | 3.3461 | 1.8764 | 4.0007 | 4.0007 | H5 | 2.1075 | 1.0939 | 3.3461 | 1.8764 | 4.0007 | 4.0007 | H6 | 2.1075 | 3.3461 | 1.0939 | 4.0007 | 4.0007 | 1.8764 | H7 | 2.1075 | 3.3461 | 1.0939 | 4.0007 | 4.0007 | 1.8764 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 120.940 | C1 | C2 | H5 | 120.940 | |
C1 | C3 | H6 | 120.940 | C1 | C3 | H7 | 120.940 | |
C2 | C1 | C3 | 180.000 | H4 | C2 | H5 | 118.121 | |
H6 | C3 | H7 | 118.121 |