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 | C2H anti | 1Ag |
hartrees | |
---|---|
Energy at 0K | -277.589207 |
Energy at 298.15K | |
HF Energy | -276.939451 |
Nuclear repulsion energy | 125.348111 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3112 | 3112 | ||||
2 | Ag | 1523 | 1523 | ||||
3 | Ag | 1472 | 1472 | ||||
4 | Ag | 1126 | 1126 | ||||
5 | Ag | 1096 | 1096 | ||||
6 | Ag | 464 | 464 | ||||
7 | Au | 3195 | 3195 | ||||
8 | Au | 1242 | 1242 | ||||
9 | Au | 821 | 821 | ||||
10 | Au | 128 | 128 | ||||
11 | Bg | 3171 | 3171 | ||||
12 | Bg | 1307 | 1307 | ||||
13 | Bg | 1189 | 1189 | ||||
14 | Bu | 3115 | 3115 | ||||
15 | Bu | 1532 | 1532 | ||||
16 | Bu | 1365 | 1365 | ||||
17 | Bu | 1112 | 1112 | ||||
18 | Bu | 274 | 274 |
A | B | C |
---|---|---|
1.06100 | 0.12869 | 0.12008 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.425 | 0.629 | 0.000 |
C2 | -0.425 | -0.629 | 0.000 |
F3 | -0.425 | 1.727 | 0.000 |
F4 | 0.425 | -1.727 | 0.000 |
H5 | 1.063 | 0.662 | 0.898 |
H6 | 1.063 | 0.662 | -0.898 |
H7 | -1.063 | -0.662 | 0.898 |
H8 | -1.063 | -0.662 | -0.898 |
C1 | C2 | F3 | F4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5183 | 1.3882 | 2.3567 | 1.1022 | 1.1022 | 2.1651 | 2.1651 | C2 | 1.5183 | 2.3567 | 1.3882 | 2.1651 | 2.1651 | 1.1022 | 1.1022 | F3 | 1.3882 | 2.3567 | 3.5576 | 2.0379 | 2.0379 | 2.6316 | 2.6316 | F4 | 2.3567 | 1.3882 | 3.5576 | 2.6316 | 2.6316 | 2.0379 | 2.0379 | H5 | 1.1022 | 2.1651 | 2.0379 | 2.6316 | 1.7958 | 2.5050 | 3.0822 | H6 | 1.1022 | 2.1651 | 2.0379 | 2.6316 | 1.7958 | 3.0822 | 2.5050 | H7 | 2.1651 | 1.1022 | 2.6316 | 2.0379 | 2.5050 | 3.0822 | 1.7958 | H8 | 2.1651 | 1.1022 | 2.6316 | 2.0379 | 3.0822 | 2.5050 | 1.7958 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 108.273 | C1 | C2 | H7 | 110.421 | |
C1 | C2 | H8 | 110.421 | C2 | C1 | F3 | 108.273 | |
C2 | C1 | H5 | 110.421 | C2 | C1 | H6 | 110.421 | |
F3 | C1 | H5 | 109.298 | F3 | C1 | H6 | 109.298 | |
F4 | C2 | H7 | 109.298 | F4 | C2 | H8 | 109.298 | |
H5 | C1 | H6 | 109.108 | H7 | C2 | H8 | 109.108 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.259 | |||
2 | C | 0.259 | |||
3 | F | -0.353 | |||
4 | F | -0.353 | |||
5 | H | 0.047 | |||
6 | H | 0.047 | |||
7 | H | 0.047 | |||
8 | H | 0.047 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 88.576 |
---|---|
(<r2>)1/2 | 9.411 |