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 | -308.782359 |
Energy at 298.15K | |
HF Energy | -308.782359 |
Nuclear repulsion energy | 253.064339 |
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 | 3167 | 3015 | 0.00 | |||
2 | Ag | 3008 | 2864 | 0.00 | |||
3 | Ag | 2999 | 2856 | 0.00 | |||
4 | Ag | 1532 | 1459 | 0.00 | |||
5 | Ag | 1507 | 1435 | 0.00 | |||
6 | Ag | 1501 | 1429 | 0.00 | |||
7 | Ag | 1469 | 1399 | 0.00 | |||
8 | Ag | 1260 | 1200 | 0.00 | |||
9 | Ag | 1206 | 1148 | 0.00 | |||
10 | Ag | 1102 | 1049 | 0.00 | |||
11 | Ag | 1047 | 997 | 0.00 | |||
12 | Ag | 406 | 386 | 0.00 | |||
13 | Ag | 345 | 329 | 0.00 | |||
14 | Au | 3064 | 2918 | 10.41 | |||
15 | Au | 3057 | 2911 | 221.15 | |||
16 | Au | 1500 | 1428 | 17.87 | |||
17 | Au | 1258 | 1198 | 14.42 | |||
18 | Au | 1184 | 1128 | 4.16 | |||
19 | Au | 841 | 801 | 0.51 | |||
20 | Au | 230 | 219 | 13.32 | |||
21 | Au | 81 | 77 | 0.01 | |||
22 | Au | 15i | 14i | 9.93 | |||
23 | Bg | 3059 | 2913 | 0.00 | |||
24 | Bg | 3038 | 2893 | 0.00 | |||
25 | Bg | 1500 | 1429 | 0.00 | |||
26 | Bg | 1315 | 1252 | 0.00 | |||
27 | Bg | 1198 | 1141 | 0.00 | |||
28 | Bg | 1158 | 1103 | 0.00 | |||
29 | Bg | 206 | 196 | 0.00 | |||
30 | Bg | 123 | 118 | 0.00 | |||
31 | Bu | 3166 | 3015 | 58.54 | |||
32 | Bu | 3010 | 2866 | 146.38 | |||
33 | Bu | 2999 | 2856 | 102.24 | |||
34 | Bu | 1534 | 1461 | 4.97 | |||
35 | Bu | 1504 | 1433 | 23.54 | |||
36 | Bu | 1493 | 1422 | 3.46 | |||
37 | Bu | 1382 | 1316 | 25.60 | |||
38 | Bu | 1249 | 1189 | 240.04 | |||
39 | Bu | 1198 | 1141 | 162.39 | |||
40 | Bu | 996 | 948 | 71.66 | |||
41 | Bu | 520 | 495 | 3.63 | |||
42 | Bu | 156 | 149 | 4.45 |
A | B | C |
---|---|---|
0.63640 | 0.04311 | 0.04165 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.430 | 1.745 | 0.000 |
O2 | -0.430 | -1.745 | 0.000 |
C3 | 0.267 | -2.970 | 0.000 |
C4 | -0.267 | 2.970 | 0.000 |
C5 | -0.430 | 0.626 | 0.000 |
C6 | 0.430 | -0.626 | 0.000 |
H7 | 0.477 | 3.768 | 0.000 |
H8 | -0.477 | -3.768 | 0.000 |
H9 | 0.900 | -3.066 | 0.894 |
H10 | 0.900 | -3.066 | -0.894 |
H11 | -0.900 | 3.066 | 0.894 |
H12 | -0.900 | 3.066 | -0.894 |
H13 | -1.077 | 0.635 | 0.890 |
H14 | -1.077 | 0.635 | -0.890 |
H15 | 1.077 | -0.635 | 0.890 |
H16 | 1.077 | -0.635 | -0.890 |
O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 3.5943 | 4.7179 | 1.4092 | 1.4110 | 2.3710 | 2.0238 | 5.5874 | 4.9158 | 4.9158 | 2.0768 | 2.0768 | 2.0726 | 2.0726 | 2.6217 | 2.6217 | O2 | 3.5943 | 1.4092 | 4.7179 | 2.3710 | 1.4110 | 5.5874 | 2.0238 | 2.0768 | 2.0768 | 4.9158 | 4.9158 | 2.6217 | 2.6217 | 2.0726 | 2.0726 | C3 | 4.7179 | 1.4092 | 5.9641 | 3.6629 | 2.3497 | 6.7417 | 1.0913 | 1.0997 | 1.0997 | 6.2124 | 6.2124 | 3.9486 | 3.9486 | 2.6274 | 2.6274 | C4 | 1.4092 | 4.7179 | 5.9641 | 2.3497 | 3.6629 | 1.0913 | 6.7417 | 6.2124 | 6.2124 | 1.0997 | 1.0997 | 2.6274 | 2.6274 | 3.9486 | 3.9486 | C5 | 1.4110 | 2.3710 | 3.6629 | 2.3497 | 1.5186 | 3.2706 | 4.3946 | 4.0247 | 4.0247 | 2.6407 | 2.6407 | 1.1006 | 1.1006 | 2.1567 | 2.1567 | C6 | 2.3710 | 1.4110 | 2.3497 | 3.6629 | 1.5186 | 4.3946 | 3.2706 | 2.6407 | 2.6407 | 4.0247 | 4.0247 | 2.1567 | 2.1567 | 1.1006 | 1.1006 | H7 | 2.0238 | 5.5874 | 6.7417 | 1.0913 | 3.2706 | 4.3946 | 7.5968 | 6.9054 | 6.9054 | 1.7861 | 1.7861 | 3.6095 | 3.6095 | 4.5318 | 4.5318 | H8 | 5.5874 | 2.0238 | 1.0913 | 6.7417 | 4.3946 | 3.2706 | 7.5968 | 1.7861 | 1.7861 | 6.9054 | 6.9054 | 4.5318 | 4.5318 | 3.6095 | 3.6095 | H9 | 4.9158 | 2.0768 | 1.0997 | 6.2124 | 4.0247 | 2.6407 | 6.9054 | 1.7861 | 1.7875 | 6.3908 | 6.6361 | 4.1957 | 4.5591 | 2.4378 | 3.0207 | H10 | 4.9158 | 2.0768 | 1.0997 | 6.2124 | 4.0247 | 2.6407 | 6.9054 | 1.7861 | 1.7875 | 6.6361 | 6.3908 | 4.5591 | 4.1957 | 3.0207 | 2.4378 | H11 | 2.0768 | 4.9158 | 6.2124 | 1.0997 | 2.6407 | 4.0247 | 1.7861 | 6.9054 | 6.3908 | 6.6361 | 1.7875 | 2.4378 | 3.0207 | 4.1957 | 4.5591 | H12 | 2.0768 | 4.9158 | 6.2124 | 1.0997 | 2.6407 | 4.0247 | 1.7861 | 6.9054 | 6.6361 | 6.3908 | 1.7875 | 3.0207 | 2.4378 | 4.5591 | 4.1957 | H13 | 2.0726 | 2.6217 | 3.9486 | 2.6274 | 1.1006 | 2.1567 | 3.6095 | 4.5318 | 4.1957 | 4.5591 | 2.4378 | 3.0207 | 1.7801 | 2.5001 | 3.0691 | H14 | 2.0726 | 2.6217 | 3.9486 | 2.6274 | 1.1006 | 2.1567 | 3.6095 | 4.5318 | 4.5591 | 4.1957 | 3.0207 | 2.4378 | 1.7801 | 3.0691 | 2.5001 | H15 | 2.6217 | 2.0726 | 2.6274 | 3.9486 | 2.1567 | 1.1006 | 4.5318 | 3.6095 | 2.4378 | 3.0207 | 4.1957 | 4.5591 | 2.5001 | 3.0691 | 1.7801 | H16 | 2.6217 | 2.0726 | 2.6274 | 3.9486 | 2.1567 | 1.1006 | 4.5318 | 3.6095 | 3.0207 | 2.4378 | 4.5591 | 4.1957 | 3.0691 | 2.5001 | 1.7801 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C4 | H7 | 107.388 | O1 | C4 | H11 | 111.133 | |
O1 | C4 | H12 | 111.133 | O1 | C5 | C6 | 108.005 | |
O1 | C5 | H13 | 110.616 | O1 | C5 | H14 | 110.616 | |
O2 | C3 | H8 | 107.388 | O2 | C3 | H9 | 111.133 | |
O2 | C3 | H10 | 111.133 | O2 | C6 | C5 | 108.005 | |
O2 | C6 | H15 | 110.616 | O2 | C6 | H16 | 110.616 | |
C3 | O2 | C6 | 112.851 | C4 | O1 | C5 | 112.851 | |
C5 | C6 | H15 | 109.833 | C5 | C6 | H16 | 109.833 | |
C6 | C5 | H13 | 109.833 | C6 | C5 | H14 | 109.833 | |
H7 | C4 | H11 | 109.215 | H7 | C4 | H12 | 109.215 | |
H8 | C3 | H9 | 109.215 | H8 | C3 | H10 | 109.215 | |
H9 | C3 | H10 | 108.718 | H11 | C4 | H12 | 108.718 | |
H13 | C5 | H14 | 107.941 | H15 | C6 | H16 | 107.941 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.357 | |||
2 | O | -0.357 | |||
3 | C | -0.209 | |||
4 | C | -0.209 | |||
5 | C | -0.139 | |||
6 | C | -0.139 | |||
7 | H | 0.157 | |||
8 | H | 0.157 | |||
9 | H | 0.133 | |||
10 | H | 0.133 | |||
11 | H | 0.133 | |||
12 | H | 0.133 | |||
13 | H | 0.141 | |||
14 | H | 0.141 | |||
15 | H | 0.141 | |||
16 | H | 0.141 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.763 | -0.151 | 0.000 |
y | -0.151 | 10.209 | 0.000 |
z | 0.000 | 0.000 | 7.523 |
<r2> | 269.152 |
---|---|
(<r2>)1/2 | 16.406 |