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 | -875.930708 |
Energy at 298.15K | -875.936814 |
HF Energy | -875.697866 |
Nuclear repulsion energy | 202.367838 |
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 | 3081 | 2956 | 0.00 | |||
2 | Ag | 2715 | 2605 | 0.00 | |||
3 | Ag | 1504 | 1443 | 0.00 | |||
4 | Ag | 1331 | 1277 | 0.00 | |||
5 | Ag | 1106 | 1061 | 0.00 | |||
6 | Ag | 895 | 858 | 0.00 | |||
7 | Ag | 741 | 711 | 0.00 | |||
8 | Ag | 280 | 268 | 0.00 | |||
9 | Au | 3151 | 3023 | 7.57 | |||
10 | Au | 1129 | 1083 | 4.62 | |||
11 | Au | 785 | 753 | 2.61 | |||
12 | Au | 139 | 133 | 16.03 | |||
13 | Au | 71 | 68 | 26.27 | |||
14 | Bg | 3128 | 3001 | 0.00 | |||
15 | Bg | 1307 | 1254 | 0.00 | |||
16 | Bg | 975 | 936 | 0.00 | |||
17 | Bg | 140 | 134 | 0.00 | |||
18 | Bu | 3090 | 2965 | 23.33 | |||
19 | Bu | 2715 | 2605 | 4.92 | |||
20 | Bu | 1508 | 1447 | 5.70 | |||
21 | Bu | 1249 | 1198 | 40.79 | |||
22 | Bu | 890 | 854 | 1.71 | |||
23 | Bu | 719 | 690 | 6.95 | |||
24 | Bu | 199 | 191 | 6.53 |
A | B | C |
---|---|---|
0.84176 | 0.05063 | 0.04863 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.487 | 0.582 | 0.000 |
C2 | -0.487 | -0.582 | 0.000 |
S3 | 0.487 | -2.140 | 0.000 |
S4 | -0.487 | 2.140 | 0.000 |
H5 | -0.565 | -2.970 | 0.000 |
H6 | 0.565 | 2.970 | 0.000 |
H7 | -1.115 | -0.552 | 0.886 |
H8 | -1.115 | -0.552 | -0.886 |
H9 | 1.115 | 0.552 | 0.886 |
H10 | 1.115 | 0.552 | -0.886 |
C1 | C2 | S3 | S4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5180 | 2.7219 | 1.8366 | 3.7051 | 2.3894 | 2.1542 | 2.1542 | 1.0870 | 1.0870 | C2 | 1.5180 | 1.8366 | 2.7219 | 2.3894 | 3.7051 | 1.0870 | 1.0870 | 2.1542 | 2.1542 | S3 | 2.7219 | 1.8366 | 4.3885 | 1.3402 | 5.1106 | 2.4231 | 2.4231 | 2.9030 | 2.9030 | S4 | 1.8366 | 2.7219 | 4.3885 | 5.1106 | 1.3402 | 2.9030 | 2.9030 | 2.4231 | 2.4231 | H5 | 3.7051 | 2.3894 | 1.3402 | 5.1106 | 6.0473 | 2.6335 | 2.6335 | 4.0024 | 4.0024 | H6 | 2.3894 | 3.7051 | 5.1106 | 1.3402 | 6.0473 | 4.0024 | 4.0024 | 2.6335 | 2.6335 | H7 | 2.1542 | 1.0870 | 2.4231 | 2.9030 | 2.6335 | 4.0024 | 1.7726 | 2.4895 | 3.0561 | H8 | 2.1542 | 1.0870 | 2.4231 | 2.9030 | 2.6335 | 4.0024 | 1.7726 | 3.0561 | 2.4895 | H9 | 1.0870 | 2.1542 | 2.9030 | 2.4231 | 4.0024 | 2.6335 | 2.4895 | 3.0561 | 1.7726 | H10 | 1.0870 | 2.1542 | 2.9030 | 2.4231 | 4.0024 | 2.6335 | 3.0561 | 2.4895 | 1.7726 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 108.088 | C1 | C2 | H7 | 110.480 | |
C1 | C2 | H8 | 110.480 | C1 | S4 | H6 | 96.302 | |
C2 | C1 | S4 | 108.088 | C2 | C1 | H9 | 110.480 | |
C2 | C1 | H10 | 110.480 | C2 | S3 | H5 | 96.302 | |
S3 | C2 | H7 | 109.260 | S3 | C2 | H8 | 109.260 | |
S4 | C1 | H9 | 109.260 | S4 | C1 | H10 | 109.260 | |
H7 | C2 | H8 | 109.245 | H9 | C1 | H10 | 109.245 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.176 | |||
2 | C | -0.176 | |||
3 | S | -0.169 | |||
4 | S | -0.169 | |||
5 | H | 0.092 | |||
6 | H | 0.092 | |||
7 | H | 0.126 | |||
8 | H | 0.126 | |||
9 | H | 0.126 | |||
10 | H | 0.126 |
x | y | z | |
---|---|---|---|
x | 8.236 | -0.651 | 0.000 |
y | -0.651 | 12.489 | 0.000 |
z | 0.000 | 0.000 | 6.560 |
<r2> | 214.547 |
---|---|
(<r2>)1/2 | 14.647 |