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 | -947.758221 |
Energy at 298.15K | -947.769270 |
Nuclear repulsion energy | 334.712947 |
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 | 3236 | 2921 | 0.00 | |||
2 | Ag | 3209 | 2896 | 0.00 | |||
3 | Ag | 2890 | 2609 | 0.00 | |||
4 | Ag | 1656 | 1495 | 0.00 | |||
5 | Ag | 1652 | 1491 | 0.00 | |||
6 | Ag | 1523 | 1374 | 0.00 | |||
7 | Ag | 1439 | 1299 | 0.00 | |||
8 | Ag | 1173 | 1058 | 0.00 | |||
9 | Ag | 1085 | 979 | 0.00 | |||
10 | Ag | 935 | 844 | 0.00 | |||
11 | Ag | 809 | 730 | 0.00 | |||
12 | Ag | 360 | 325 | 0.00 | |||
13 | Ag | 225 | 203 | 0.00 | |||
14 | Au | 3295 | 2974 | 42.97 | |||
15 | Au | 3257 | 2940 | 7.00 | |||
16 | Au | 1469 | 1326 | 1.29 | |||
17 | Au | 1249 | 1127 | 2.34 | |||
18 | Au | 986 | 890 | 2.24 | |||
19 | Au | 809 | 730 | 6.19 | |||
20 | Au | 208 | 187 | 40.45 | |||
21 | Au | 110 | 100 | 15.08 | |||
22 | Au | 59 | 53 | 6.18 | |||
23 | Bg | 3288 | 2968 | 0.00 | |||
24 | Bg | 3237 | 2922 | 0.00 | |||
25 | Bg | 1479 | 1335 | 0.00 | |||
26 | Bg | 1396 | 1260 | 0.00 | |||
27 | Bg | 1160 | 1047 | 0.00 | |||
28 | Bg | 857 | 774 | 0.00 | |||
29 | Bg | 201 | 181 | 0.00 | |||
30 | Bg | 144 | 130 | 0.00 | |||
31 | Bu | 3238 | 2923 | 57.99 | |||
32 | Bu | 3214 | 2901 | 11.17 | |||
33 | Bu | 2890 | 2608 | 35.65 | |||
34 | Bu | 1669 | 1506 | 10.56 | |||
35 | Bu | 1648 | 1487 | 9.49 | |||
36 | Bu | 1497 | 1352 | 40.44 | |||
37 | Bu | 1394 | 1258 | 24.90 | |||
38 | Bu | 1100 | 993 | 6.15 | |||
39 | Bu | 965 | 871 | 2.23 | |||
40 | Bu | 770 | 695 | 5.64 | |||
41 | Bu | 426 | 385 | 6.56 | |||
42 | Bu | 111 | 100 | 3.81 |
A | B | C |
---|---|---|
0.48220 | 0.01863 | 0.01818 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.389 | 3.151 | 0.000 |
S2 | -1.389 | -3.151 | 0.000 |
C3 | 1.439 | 1.323 | 0.000 |
C4 | -1.439 | -1.323 | 0.000 |
C5 | 0.000 | 0.770 | 0.000 |
C6 | 0.000 | -0.770 | 0.000 |
H7 | 2.698 | 3.366 | 0.000 |
H8 | -2.698 | -3.366 | 0.000 |
H9 | -0.524 | 1.135 | 0.877 |
H10 | -0.524 | 1.135 | -0.877 |
H11 | 0.524 | -1.135 | 0.877 |
H12 | 0.524 | -1.135 | -0.877 |
H13 | -1.963 | -0.978 | -0.880 |
H14 | -1.963 | -0.978 | 0.880 |
H15 | 1.963 | 0.978 | -0.880 |
H16 | 1.963 | 0.978 | 0.880 |
S1 | S2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 6.8874 | 1.8291 | 5.2925 | 2.7562 | 4.1603 | 1.3272 | 7.6932 | 2.9145 | 2.9145 | 4.4593 | 4.4593 | 5.3904 | 5.3904 | 2.4143 | 2.4143 | S2 | 6.8874 | 5.2925 | 1.8291 | 4.1603 | 2.7562 | 7.6932 | 1.3272 | 4.4593 | 4.4593 | 2.9145 | 2.9145 | 2.4143 | 2.4143 | 5.3904 | 5.3904 | C3 | 1.8291 | 5.2925 | 3.9085 | 1.5409 | 2.5399 | 2.4008 | 6.2532 | 2.1579 | 2.1579 | 2.7647 | 2.7647 | 4.1996 | 4.1996 | 1.0811 | 1.0811 | C4 | 5.2925 | 1.8291 | 3.9085 | 2.5399 | 1.5409 | 6.2532 | 2.4008 | 2.7647 | 2.7647 | 2.1579 | 2.1579 | 1.0811 | 1.0811 | 4.1996 | 4.1996 | C5 | 2.7562 | 4.1603 | 1.5409 | 2.5399 | 1.5409 | 3.7444 | 4.9392 | 1.0845 | 1.0845 | 2.1618 | 2.1618 | 2.7720 | 2.7720 | 2.1612 | 2.1612 | C6 | 4.1603 | 2.7562 | 2.5399 | 1.5409 | 1.5409 | 4.9392 | 3.7444 | 2.1618 | 2.1618 | 1.0845 | 1.0845 | 2.1612 | 2.1612 | 2.7720 | 2.7720 | H7 | 1.3272 | 7.6932 | 2.4008 | 6.2532 | 3.7444 | 4.9392 | 8.6288 | 4.0168 | 4.0168 | 5.0750 | 5.0750 | 6.4323 | 6.4323 | 2.6498 | 2.6498 | H8 | 7.6932 | 1.3272 | 6.2532 | 2.4008 | 4.9392 | 3.7444 | 8.6288 | 5.0750 | 5.0750 | 4.0168 | 4.0168 | 2.6498 | 2.6498 | 6.4323 | 6.4323 | H9 | 2.9145 | 4.4593 | 2.1579 | 2.7647 | 1.0845 | 2.1618 | 4.0168 | 5.0750 | 1.7532 | 2.5001 | 3.0536 | 3.1013 | 2.5558 | 3.0491 | 2.4923 | H10 | 2.9145 | 4.4593 | 2.1579 | 2.7647 | 1.0845 | 2.1618 | 4.0168 | 5.0750 | 1.7532 | 3.0536 | 2.5001 | 2.5558 | 3.1013 | 2.4923 | 3.0491 | H11 | 4.4593 | 2.9145 | 2.7647 | 2.1579 | 2.1618 | 1.0845 | 5.0750 | 4.0168 | 2.5001 | 3.0536 | 1.7532 | 3.0491 | 2.4923 | 3.1013 | 2.5558 | H12 | 4.4593 | 2.9145 | 2.7647 | 2.1579 | 2.1618 | 1.0845 | 5.0750 | 4.0168 | 3.0536 | 2.5001 | 1.7532 | 2.4923 | 3.0491 | 2.5558 | 3.1013 | H13 | 5.3904 | 2.4143 | 4.1996 | 1.0811 | 2.7720 | 2.1612 | 6.4323 | 2.6498 | 3.1013 | 2.5558 | 3.0491 | 2.4923 | 1.7601 | 4.3860 | 4.7260 | H14 | 5.3904 | 2.4143 | 4.1996 | 1.0811 | 2.7720 | 2.1612 | 6.4323 | 2.6498 | 2.5558 | 3.1013 | 2.4923 | 3.0491 | 1.7601 | 4.7260 | 4.3860 | H15 | 2.4143 | 5.3904 | 1.0811 | 4.1996 | 2.1612 | 2.7720 | 2.6498 | 6.4323 | 3.0491 | 2.4923 | 3.1013 | 2.5558 | 4.3860 | 4.7260 | 1.7601 | H16 | 2.4143 | 5.3904 | 1.0811 | 4.1996 | 2.1612 | 2.7720 | 2.6498 | 6.4323 | 2.4923 | 3.0491 | 2.5558 | 3.1013 | 4.7260 | 4.3860 | 1.7601 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 109.446 | S1 | C3 | H15 | 109.410 | |
S1 | C3 | H16 | 109.410 | S2 | C4 | C6 | 109.446 | |
S2 | C4 | H13 | 109.410 | S2 | C4 | H14 | 109.410 | |
C3 | S1 | H7 | 97.774 | C3 | C5 | C6 | 111.004 | |
C3 | C5 | H9 | 109.326 | C3 | C5 | H10 | 109.326 | |
C4 | S2 | H8 | 97.774 | C4 | C6 | C5 | 111.004 | |
C4 | C6 | H11 | 109.326 | C4 | C6 | H12 | 109.326 | |
C5 | C3 | H15 | 109.786 | C5 | C3 | H16 | 109.786 | |
C5 | C6 | H11 | 109.630 | C5 | C6 | H12 | 109.630 | |
C6 | C4 | H13 | 109.786 | C6 | C4 | H14 | 109.786 | |
C6 | C5 | H9 | 109.630 | C6 | C5 | H10 | 109.630 | |
H9 | C5 | H10 | 107.864 | H11 | C6 | H12 | 107.864 | |
H13 | C4 | H14 | 108.988 | H15 | C3 | H16 | 108.988 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.050 | -0.375 | ||
2 | S | -0.050 | -0.375 | ||
3 | C | -0.576 | -0.097 | ||
4 | C | -0.576 | -0.097 | ||
5 | C | -0.430 | -0.027 | ||
6 | C | -0.430 | -0.027 | ||
7 | H | 0.118 | 0.215 | ||
8 | H | 0.118 | 0.215 | ||
9 | H | 0.230 | 0.070 | ||
10 | H | 0.230 | 0.070 | ||
11 | H | 0.230 | 0.070 | ||
12 | H | 0.230 | 0.070 | ||
13 | H | 0.239 | 0.073 | ||
14 | H | 0.239 | 0.073 | ||
15 | H | 0.239 | 0.073 | ||
16 | H | 0.239 | 0.073 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | 0.000 | 0.000 | 0.000 | 0.000 |
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.091 | 2.187 | 0.000 |
y | 2.187 | 13.197 | 0.000 |
z | 0.000 | 0.000 | 7.358 |
<r2> | 536.844 |
---|---|
(<r2>)1/2 | 23.170 |