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 | D2D | 1A1 |
hartrees | |
---|---|
Energy at 0K | -116.334967 |
Energy at 298.15K | |
HF Energy | -115.873793 |
Nuclear repulsion energy | 58.206754 |
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 | 1068 | 1028 | ||||
2 | B1 | 848 | 816 | ||||
3 | B2 | 1986 | 1911 | ||||
4 | E | 3227 | 3106 | ||||
5 | E | 3226 | 3105 | ||||
6 | E | 3134 | 3016 | ||||
7 | E | 3133 | 3016 | ||||
8 | E | 1466 | 1411 | ||||
8 | E | 1418 | 1364 | ||||
9 | E | 994 | 957 | ||||
9 | E | 994 | 957 | ||||
10 | E | 844 | 812 | ||||
10 | E | 844 | 812 | ||||
11 | E | 309 | 297 | ||||
11 | E | 307 | 295 |
A | B | C |
---|---|---|
4.72451 | 0.28643 | 0.28643 |
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 | 1.332 |
C3 | 0.000 | 0.000 | -1.332 |
H4 | 0.000 | 0.941 | 1.895 |
H5 | 0.000 | -0.941 | 1.895 |
H6 | 0.941 | 0.000 | -1.895 |
H7 | -0.941 | 0.000 | -1.895 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3322 | 1.3322 | 2.1156 | 2.1156 | 2.1156 | 2.1156 | C2 | 1.3322 | 2.6644 | 1.0963 | 1.0963 | 3.3615 | 3.3615 | C3 | 1.3322 | 2.6644 | 3.3615 | 3.3615 | 1.0963 | 1.0963 | H4 | 2.1156 | 1.0963 | 3.3615 | 1.8816 | 4.0167 | 4.0167 | H5 | 2.1156 | 1.0963 | 3.3615 | 1.8816 | 4.0167 | 4.0167 | H6 | 2.1156 | 3.3615 | 1.0963 | 4.0167 | 4.0167 | 1.8816 | H7 | 2.1156 | 3.3615 | 1.0963 | 4.0167 | 4.0167 | 1.8816 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 120.886 | C1 | C2 | H5 | 120.886 | |
C1 | C3 | H6 | 120.886 | C1 | C3 | H7 | 120.886 | |
C2 | C1 | C3 | 180.000 | H4 | C2 | H5 | 118.228 | |
H6 | C3 | H7 | 118.228 |