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 | -951.986753 |
Energy at 298.15K | -951.997238 |
Nuclear repulsion energy | 338.837560 |
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 | 2973 | 2941 | 0.00 | |||
2 | Ag | 2939 | 2906 | 0.00 | |||
3 | Ag | 2627 | 2599 | 0.00 | |||
4 | Ag | 1412 | 1396 | 0.00 | |||
5 | Ag | 1410 | 1395 | 0.00 | |||
6 | Ag | 1339 | 1325 | 0.00 | |||
7 | Ag | 1206 | 1193 | 0.00 | |||
8 | Ag | 1107 | 1095 | 0.00 | |||
9 | Ag | 1067 | 1056 | 0.00 | |||
10 | Ag | 830 | 821 | 0.00 | |||
11 | Ag | 778 | 770 | 0.00 | |||
12 | Ag | 330 | 326 | 0.00 | |||
13 | Ag | 200 | 198 | 0.00 | |||
14 | Au | 3030 | 2997 | 19.37 | |||
15 | Au | 2992 | 2960 | 9.03 | |||
16 | Au | 1256 | 1242 | 1.27 | |||
17 | Au | 1049 | 1037 | 4.69 | |||
18 | Au | 855 | 846 | 2.19 | |||
19 | Au | 725 | 717 | 5.87 | |||
20 | Au | 184 | 182 | 29.80 | |||
21 | Au | 99 | 98 | 8.44 | |||
22 | Au | 51 | 50 | 5.91 | |||
23 | Bg | 3028 | 2995 | 0.00 | |||
24 | Bg | 2972 | 2939 | 0.00 | |||
25 | Bg | 1264 | 1251 | 0.00 | |||
26 | Bg | 1200 | 1187 | 0.00 | |||
27 | Bg | 993 | 982 | 0.00 | |||
28 | Bg | 755 | 747 | 0.00 | |||
29 | Bg | 182 | 180 | 0.00 | |||
30 | Bg | 128 | 126 | 0.00 | |||
31 | Bu | 2975 | 2942 | 46.34 | |||
32 | Bu | 2949 | 2917 | 12.09 | |||
33 | Bu | 2627 | 2599 | 3.29 | |||
34 | Bu | 1431 | 1416 | 11.51 | |||
35 | Bu | 1406 | 1390 | 3.70 | |||
36 | Bu | 1280 | 1266 | 34.82 | |||
37 | Bu | 1166 | 1153 | 11.34 | |||
38 | Bu | 1061 | 1050 | 0.71 | |||
39 | Bu | 860 | 851 | 1.30 | |||
40 | Bu | 742 | 734 | 2.04 | |||
41 | Bu | 381 | 376 | 3.26 | |||
42 | Bu | 97 | 95 | 3.22 |
A | B | C |
---|---|---|
0.47847 | 0.01937 | 0.01888 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.472 | 3.038 | 0.000 |
S2 | -1.472 | -3.038 | 0.000 |
C3 | 1.472 | 1.229 | 0.000 |
C4 | -1.472 | -1.229 | 0.000 |
C5 | 0.046 | 0.752 | 0.000 |
C6 | -0.046 | -0.752 | 0.000 |
H7 | 2.817 | 3.206 | 0.000 |
H8 | -2.817 | -3.206 | 0.000 |
H9 | -0.477 | 1.160 | 0.883 |
H10 | -0.477 | 1.160 | -0.883 |
H11 | 0.477 | -1.160 | 0.883 |
H12 | 0.477 | -1.160 | -0.883 |
H13 | -1.997 | -0.857 | -0.892 |
H14 | -1.997 | -0.857 | 0.892 |
H15 | 1.997 | 0.857 | -0.892 |
H16 | 1.997 | 0.857 | 0.892 |
S1 | S2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 6.7521 | 1.8093 | 5.1842 | 2.6941 | 4.0833 | 1.3552 | 7.5748 | 2.8473 | 2.8473 | 4.4038 | 4.4038 | 5.2918 | 5.2918 | 2.4146 | 2.4146 | S2 | 6.7521 | 5.1842 | 1.8093 | 4.0833 | 2.6941 | 7.5748 | 1.3552 | 4.4038 | 4.4038 | 2.8473 | 2.8473 | 2.4146 | 2.4146 | 5.2918 | 5.2918 | C3 | 1.8093 | 5.1842 | 3.8351 | 1.5032 | 2.4961 | 2.3906 | 6.1691 | 2.1409 | 2.1409 | 2.7341 | 2.7341 | 4.1451 | 4.1451 | 1.1003 | 1.1003 | C4 | 5.1842 | 1.8093 | 3.8351 | 2.4961 | 1.5032 | 6.1691 | 2.3906 | 2.7341 | 2.7341 | 2.1409 | 2.1409 | 1.1003 | 1.1003 | 4.1451 | 4.1451 | C5 | 2.6941 | 4.0833 | 1.5032 | 2.4961 | 1.5075 | 3.7004 | 4.8848 | 1.1043 | 1.1043 | 2.1498 | 2.1498 | 2.7499 | 2.7499 | 2.1478 | 2.1478 | C6 | 4.0833 | 2.6941 | 2.4961 | 1.5032 | 1.5075 | 4.8848 | 3.7004 | 2.1498 | 2.1498 | 1.1043 | 1.1043 | 2.1478 | 2.1478 | 2.7499 | 2.7499 | H7 | 1.3552 | 7.5748 | 2.3906 | 6.1691 | 3.7004 | 4.8848 | 8.5344 | 3.9767 | 3.9767 | 5.0308 | 5.0308 | 6.3618 | 6.3618 | 2.6427 | 2.6427 | H8 | 7.5748 | 1.3552 | 6.1691 | 2.3906 | 4.8848 | 3.7004 | 8.5344 | 5.0308 | 5.0308 | 3.9767 | 3.9767 | 2.6427 | 2.6427 | 6.3618 | 6.3618 | H9 | 2.8473 | 4.4038 | 2.1409 | 2.7341 | 1.1043 | 2.1498 | 3.9767 | 5.0308 | 1.7655 | 2.5086 | 3.0676 | 3.0869 | 2.5254 | 3.0604 | 2.4929 | H10 | 2.8473 | 4.4038 | 2.1409 | 2.7341 | 1.1043 | 2.1498 | 3.9767 | 5.0308 | 1.7655 | 3.0676 | 2.5086 | 2.5254 | 3.0869 | 2.4929 | 3.0604 | H11 | 4.4038 | 2.8473 | 2.7341 | 2.1409 | 2.1498 | 1.1043 | 5.0308 | 3.9767 | 2.5086 | 3.0676 | 1.7655 | 3.0604 | 2.4929 | 3.0869 | 2.5254 | H12 | 4.4038 | 2.8473 | 2.7341 | 2.1409 | 2.1498 | 1.1043 | 5.0308 | 3.9767 | 3.0676 | 2.5086 | 1.7655 | 2.4929 | 3.0604 | 2.5254 | 3.0869 | H13 | 5.2918 | 2.4146 | 4.1451 | 1.1003 | 2.7499 | 2.1478 | 6.3618 | 2.6427 | 3.0869 | 2.5254 | 3.0604 | 2.4929 | 1.7848 | 4.3465 | 4.6986 | H14 | 5.2918 | 2.4146 | 4.1451 | 1.1003 | 2.7499 | 2.1478 | 6.3618 | 2.6427 | 2.5254 | 3.0869 | 2.4929 | 3.0604 | 1.7848 | 4.6986 | 4.3465 | H15 | 2.4146 | 5.2918 | 1.1003 | 4.1451 | 2.1478 | 2.7499 | 2.6427 | 6.3618 | 3.0604 | 2.4929 | 3.0869 | 2.5254 | 4.3465 | 4.6986 | 1.7848 | H16 | 2.4146 | 5.2918 | 1.1003 | 4.1451 | 2.1478 | 2.7499 | 2.6427 | 6.3618 | 2.4929 | 3.0604 | 2.5254 | 3.0869 | 4.6986 | 4.3465 | 1.7848 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 108.490 | S1 | C3 | H15 | 109.765 | |
S1 | C3 | H16 | 109.765 | S2 | C4 | C6 | 108.490 | |
S2 | C4 | H13 | 109.765 | S2 | C4 | H14 | 109.765 | |
C3 | S1 | H7 | 97.089 | C3 | C5 | C6 | 112.012 | |
C3 | C5 | H9 | 109.428 | C3 | C5 | H10 | 109.428 | |
C4 | S2 | H8 | 97.089 | C4 | C6 | C5 | 112.012 | |
C4 | C6 | H11 | 109.428 | C4 | C6 | H12 | 109.428 | |
C5 | C3 | H15 | 110.211 | C5 | C3 | H16 | 110.211 | |
C5 | C6 | H11 | 109.832 | C5 | C6 | H12 | 109.832 | |
C6 | C4 | H13 | 110.211 | C6 | C4 | H14 | 110.211 | |
C6 | C5 | H9 | 109.832 | C6 | C5 | H10 | 109.832 | |
H9 | C5 | H10 | 106.136 | H11 | C6 | H12 | 106.136 | |
H13 | C4 | H14 | 108.394 | H15 | C3 | H16 | 108.394 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.154 | |||
2 | S | -0.154 | |||
3 | C | -0.250 | |||
4 | C | -0.250 | |||
5 | C | -0.232 | |||
6 | C | -0.232 | |||
7 | H | 0.107 | |||
8 | H | 0.107 | |||
9 | H | 0.128 | |||
10 | H | 0.128 | |||
11 | H | 0.128 | |||
12 | H | 0.128 | |||
13 | H | 0.136 | |||
14 | H | 0.136 | |||
15 | H | 0.136 | |||
16 | H | 0.136 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 13.291 | 2.783 | 0.000 |
y | 2.783 | 16.818 | 0.000 |
z | 0.000 | 0.000 | 9.770 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |