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 | 1Ag |
hartrees | |
---|---|
Energy at 0K | -875.758515 |
Energy at 298.15K | -875.764669 |
HF Energy | -875.591295 |
Nuclear repulsion energy | 201.903745 |
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 | 3113 | 2955 | 0.00 | |||
2 | Ag | 2734 | 2595 | 0.00 | |||
3 | Ag | 1543 | 1464 | 0.00 | |||
4 | Ag | 1383 | 1313 | 0.00 | |||
5 | Ag | 1124 | 1067 | 0.00 | |||
6 | Ag | 915 | 868 | 0.00 | |||
7 | Ag | 753 | 715 | 0.00 | |||
8 | Ag | 284 | 270 | 0.00 | |||
9 | Au | 3184 | 3023 | 11.85 | |||
10 | Au | 1165 | 1106 | 4.60 | |||
11 | Au | 801 | 761 | 3.42 | |||
12 | Au | 143 | 136 | 22.21 | |||
13 | Au | 78 | 74 | 36.66 | |||
14 | Bg | 3164 | 3003 | 0.00 | |||
15 | Bg | 1335 | 1267 | 0.00 | |||
16 | Bg | 1006 | 955 | 0.00 | |||
17 | Bg | 147 | 140 | 0.00 | |||
18 | Bu | 3121 | 2962 | 26.71 | |||
19 | Bu | 2734 | 2596 | 37.34 | |||
20 | Bu | 1545 | 1466 | 5.56 | |||
21 | Bu | 1289 | 1224 | 61.93 | |||
22 | Bu | 912 | 866 | 6.01 | |||
23 | Bu | 732 | 694 | 7.42 | |||
24 | Bu | 204 | 194 | 8.58 |
A | B | C |
---|---|---|
0.83785 | 0.05040 | 0.04841 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.473 | 0.595 | 0.000 |
C2 | -0.473 | -0.595 | 0.000 |
S3 | 0.473 | -1.967 | 0.000 |
S4 | -0.473 | 1.967 | 0.000 |
H5 | -0.325 | -2.652 | 0.000 |
H6 | 0.325 | 2.652 | 0.000 |
H7 | -1.114 | -0.537 | 0.889 |
H8 | -1.114 | -0.537 | -0.889 |
H9 | 1.114 | 0.537 | 0.889 |
H10 | 1.114 | 0.537 | -0.889 |
C1 | C2 | S3 | S4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5209 | 2.5625 | 1.6668 | 3.3441 | 2.0622 | 2.1426 | 2.1426 | 1.0974 | 1.0974 | C2 | 1.5209 | 1.6668 | 2.5625 | 2.0622 | 3.3441 | 1.0974 | 1.0974 | 2.1426 | 2.1426 | S3 | 2.5625 | 1.6668 | 4.0467 | 1.0519 | 4.6218 | 2.3144 | 2.3144 | 2.7331 | 2.7331 | S4 | 1.6668 | 2.5625 | 4.0467 | 4.6218 | 1.0519 | 2.7331 | 2.7331 | 2.3144 | 2.3144 | H5 | 3.3441 | 2.0622 | 1.0519 | 4.6218 | 5.3440 | 2.4266 | 2.4266 | 3.6096 | 3.6096 | H6 | 2.0622 | 3.3441 | 4.6218 | 1.0519 | 5.3440 | 3.6096 | 3.6096 | 2.4266 | 2.4266 | H7 | 2.1426 | 1.0974 | 2.3144 | 2.7331 | 2.4266 | 3.6096 | 1.7780 | 2.4730 | 3.0458 | H8 | 2.1426 | 1.0974 | 2.3144 | 2.7331 | 2.4266 | 3.6096 | 1.7780 | 3.0458 | 2.4730 | H9 | 1.0974 | 2.1426 | 2.7331 | 2.3144 | 3.6096 | 2.4266 | 2.4730 | 3.0458 | 1.7780 | H10 | 1.0974 | 2.1426 | 2.7331 | 2.3144 | 3.6096 | 2.4266 | 3.0458 | 2.4730 | 1.7780 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 106.912 | C1 | C2 | H7 | 108.756 | |
C1 | C2 | H8 | 108.756 | C1 | S4 | H6 | 96.027 | |
C2 | C1 | S4 | 106.912 | C2 | C1 | H9 | 108.756 | |
C2 | C1 | H10 | 108.756 | C2 | S3 | H5 | 96.027 | |
S3 | C2 | H7 | 112.059 | S3 | C2 | H8 | 112.059 | |
S4 | C1 | H9 | 112.059 | S4 | C1 | H10 | 112.059 | |
H7 | C2 | H8 | 108.205 | H9 | C1 | H10 | 108.205 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.439 | |||
2 | C | -0.439 | |||
3 | S | -0.066 | |||
4 | S | -0.066 | |||
5 | H | 0.098 | |||
6 | H | 0.098 | |||
7 | H | 0.203 | |||
8 | H | 0.203 | |||
9 | H | 0.203 | |||
10 | H | 0.203 |
x | y | z | |
---|---|---|---|
x | 6.957 | -0.494 | 0.000 |
y | -0.494 | 10.700 | 0.000 |
z | 0.000 | 0.000 | 5.577 |
<r2> | 215.352 |
---|---|
(<r2>)1/2 | 14.675 |