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 | -60.463103 |
Energy at 298.15K | -60.474656 |
Nuclear repulsion energy | 140.898430 |
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 | 3871 | 3705 | 0.00 | |||
2 | Ag | 3078 | 2946 | 0.00 | |||
3 | Ag | 3015 | 2886 | 0.00 | |||
4 | Ag | 1519 | 1454 | 0.00 | |||
5 | Ag | 1486 | 1423 | 0.00 | |||
6 | Ag | 1466 | 1403 | 0.00 | |||
7 | Ag | 1375 | 1316 | 0.00 | |||
8 | Ag | 1266 | 1212 | 0.00 | |||
9 | Ag | 1109 | 1061 | 0.00 | |||
10 | Ag | 1071 | 1025 | 0.00 | |||
11 | Ag | 1049 | 1004 | 0.00 | |||
12 | Ag | 348 | 333 | 0.00 | |||
13 | Ag | 327 | 313 | 0.00 | |||
14 | Au | 3147 | 3013 | 107.25 | |||
15 | Au | 3054 | 2924 | 122.60 | |||
16 | Au | 1309 | 1253 | 2.97 | |||
17 | Au | 1208 | 1157 | 4.23 | |||
18 | Au | 929 | 889 | 2.15 | |||
19 | Au | 740 | 708 | 2.76 | |||
20 | Au | 313 | 300 | 281.76 | |||
21 | Au | 93 | 89 | 19.24 | |||
22 | Au | 80 | 77 | 2.89 | |||
23 | Bg | 3123 | 2989 | 0.00 | |||
24 | Bg | 3053 | 2922 | 0.00 | |||
25 | Bg | 1301 | 1245 | 0.00 | |||
26 | Bg | 1271 | 1216 | 0.00 | |||
27 | Bg | 1147 | 1098 | 0.00 | |||
28 | Bg | 793 | 759 | 0.00 | |||
29 | Bg | 308 | 295 | 0.00 | |||
30 | Bg | 149 | 143 | 0.00 | |||
31 | Bu | 3871 | 3705 | 45.48 | |||
32 | Bu | 3083 | 2951 | 73.90 | |||
33 | Bu | 3016 | 2887 | 149.02 | |||
34 | Bu | 1522 | 1456 | 11.03 | |||
35 | Bu | 1494 | 1430 | 5.39 | |||
36 | Bu | 1455 | 1393 | 13.07 | |||
37 | Bu | 1295 | 1239 | 121.97 | |||
38 | Bu | 1200 | 1149 | 28.71 | |||
39 | Bu | 1106 | 1058 | 197.19 | |||
40 | Bu | 1009 | 965 | 2.01 | |||
41 | Bu | 506 | 485 | 40.97 | |||
42 | Bu | 129 | 124 | 7.06 |
A | B | C |
---|---|---|
0.56752 | 0.03788 | 0.03649 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.507 | 2.670 | 0.000 |
O2 | -1.507 | -2.670 | 0.000 |
C3 | 1.507 | 1.243 | 0.000 |
C4 | -1.507 | -1.243 | 0.000 |
C5 | 0.052 | 0.768 | 0.000 |
C6 | -0.052 | -0.768 | 0.000 |
H7 | 2.429 | 2.966 | 0.000 |
H8 | -2.429 | -2.966 | 0.000 |
H9 | -0.452 | 1.189 | 0.886 |
H10 | -0.452 | 1.189 | -0.886 |
H11 | 0.452 | -1.189 | 0.886 |
H12 | 0.452 | -1.189 | -0.886 |
H13 | -2.027 | -0.845 | -0.895 |
H14 | -2.027 | -0.845 | 0.895 |
H15 | 2.027 | 0.845 | -0.895 |
H16 | 2.027 | 0.845 | 0.895 |
O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 6.1309 | 1.4269 | 4.9383 | 2.3946 | 3.7741 | 0.9683 | 6.8733 | 2.6106 | 2.6106 | 4.0969 | 4.0969 | 5.0633 | 5.0633 | 2.0977 | 2.0977 | O2 | 6.1309 | 4.9383 | 1.4269 | 3.7741 | 2.3946 | 6.8733 | 0.9683 | 4.0969 | 4.0969 | 2.6106 | 2.6106 | 2.0977 | 2.0977 | 5.0633 | 5.0633 | C3 | 1.4269 | 4.9383 | 3.9062 | 1.5304 | 2.5438 | 1.9540 | 5.7617 | 2.1506 | 2.1506 | 2.7946 | 2.7946 | 4.2005 | 4.2005 | 1.1087 | 1.1087 | C4 | 4.9383 | 1.4269 | 3.9062 | 2.5438 | 1.5304 | 5.7617 | 1.9540 | 2.7946 | 2.7946 | 2.1506 | 2.1506 | 1.1087 | 1.1087 | 4.2005 | 4.2005 | C5 | 2.3946 | 3.7741 | 1.5304 | 2.5438 | 1.5387 | 3.2373 | 4.4822 | 1.1031 | 1.1031 | 2.1846 | 2.1846 | 2.7788 | 2.7788 | 2.1694 | 2.1694 | C6 | 3.7741 | 2.3946 | 2.5438 | 1.5304 | 1.5387 | 4.4822 | 3.2373 | 2.1846 | 2.1846 | 1.1031 | 1.1031 | 2.1694 | 2.1694 | 2.7788 | 2.7788 | H7 | 0.9683 | 6.8733 | 1.9540 | 5.7617 | 3.2373 | 4.4822 | 7.6663 | 3.4987 | 3.4987 | 4.6852 | 4.6852 | 5.9305 | 5.9305 | 2.3365 | 2.3365 | H8 | 6.8733 | 0.9683 | 5.7617 | 1.9540 | 4.4822 | 3.2373 | 7.6663 | 4.6852 | 4.6852 | 3.4987 | 3.4987 | 2.3365 | 2.3365 | 5.9305 | 5.9305 | H9 | 2.6106 | 4.0969 | 2.1506 | 2.7946 | 1.1031 | 2.1846 | 3.4987 | 4.6852 | 1.7728 | 2.5433 | 3.1002 | 3.1286 | 2.5720 | 3.0715 | 2.5023 | H10 | 2.6106 | 4.0969 | 2.1506 | 2.7946 | 1.1031 | 2.1846 | 3.4987 | 4.6852 | 1.7728 | 3.1002 | 2.5433 | 2.5720 | 3.1286 | 2.5023 | 3.0715 | H11 | 4.0969 | 2.6106 | 2.7946 | 2.1506 | 2.1846 | 1.1031 | 4.6852 | 3.4987 | 2.5433 | 3.1002 | 1.7728 | 3.0715 | 2.5023 | 3.1286 | 2.5720 | H12 | 4.0969 | 2.6106 | 2.7946 | 2.1506 | 2.1846 | 1.1031 | 4.6852 | 3.4987 | 3.1002 | 2.5433 | 1.7728 | 2.5023 | 3.0715 | 2.5720 | 3.1286 | H13 | 5.0633 | 2.0977 | 4.2005 | 1.1087 | 2.7788 | 2.1694 | 5.9305 | 2.3365 | 3.1286 | 2.5720 | 3.0715 | 2.5023 | 1.7897 | 4.3915 | 4.7421 | H14 | 5.0633 | 2.0977 | 4.2005 | 1.1087 | 2.7788 | 2.1694 | 5.9305 | 2.3365 | 2.5720 | 3.1286 | 2.5023 | 3.0715 | 1.7897 | 4.7421 | 4.3915 | H15 | 2.0977 | 5.0633 | 1.1087 | 4.2005 | 2.1694 | 2.7788 | 2.3365 | 5.9305 | 3.0715 | 2.5023 | 3.1286 | 2.5720 | 4.3915 | 4.7421 | 1.7897 | H16 | 2.0977 | 5.0633 | 1.1087 | 4.2005 | 2.1694 | 2.7788 | 2.3365 | 5.9305 | 2.5023 | 3.0715 | 2.5720 | 3.1286 | 4.7421 | 4.3915 | 1.7897 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C3 | C5 | 108.088 | O1 | C3 | H15 | 111.025 | |
O1 | C3 | H16 | 111.025 | O2 | C4 | C6 | 108.088 | |
O2 | C4 | H13 | 111.025 | O2 | C4 | H14 | 111.025 | |
C3 | O1 | H7 | 107.799 | C3 | C5 | C6 | 111.960 | |
C3 | C5 | H9 | 108.401 | C3 | C5 | H10 | 108.401 | |
C4 | O2 | H8 | 107.799 | C4 | C6 | C5 | 111.960 | |
C4 | C6 | H11 | 108.401 | C4 | C6 | H12 | 108.401 | |
C5 | C3 | H15 | 109.534 | C5 | C3 | H16 | 109.534 | |
C5 | C6 | H11 | 110.486 | C5 | C6 | H12 | 110.486 | |
C6 | C4 | H13 | 109.534 | C6 | C4 | H14 | 109.534 | |
C6 | C5 | H9 | 110.486 | C6 | C5 | H10 | 110.486 | |
H9 | C5 | H10 | 106.940 | H11 | C6 | H12 | 106.940 | |
H13 | C4 | H14 | 107.624 | H15 | C3 | H16 | 107.624 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.436 | |||
2 | O | -0.436 | |||
3 | C | -0.226 | |||
4 | C | -0.226 | |||
5 | C | -0.198 | |||
6 | C | -0.198 | |||
7 | H | 0.380 | |||
8 | H | 0.380 | |||
9 | H | 0.128 | |||
10 | H | 0.128 | |||
11 | H | 0.128 | |||
12 | H | 0.128 | |||
13 | H | 0.112 | |||
14 | H | 0.112 | |||
15 | H | 0.112 | |||
16 | H | 0.112 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.005 | 1.298 | 0.000 |
y | 1.298 | 8.257 | 0.000 |
z | 0.000 | 0.000 | 5.978 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |