Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -307.932677 |
Energy at 298.15K | -307.944407 |
HF Energy | -306.993443 |
Nuclear repulsion energy | 252.941130 |
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 | 3241 | 3035 | 0.00 | |||
2 | Ag | 3082 | 2887 | 0.00 | |||
3 | Ag | 3074 | 2879 | 0.00 | |||
4 | Ag | 1587 | 1486 | 0.00 | |||
5 | Ag | 1567 | 1468 | 0.00 | |||
6 | Ag | 1531 | 1434 | 0.00 | |||
7 | Ag | 1488 | 1394 | 0.00 | |||
8 | Ag | 1269 | 1188 | 0.00 | |||
9 | Ag | 1199 | 1123 | 0.00 | |||
10 | Ag | 1120 | 1049 | 0.00 | |||
11 | Ag | 1042 | 975 | 0.00 | |||
12 | Ag | 405 | 380 | 0.00 | |||
13 | Ag | 339 | 318 | 0.00 | |||
14 | Au | 3153 | 2953 | 73.63 | |||
15 | Au | 3143 | 2944 | 141.60 | |||
16 | Au | 1549 | 1450 | 8.43 | |||
17 | Au | 1263 | 1183 | 13.63 | |||
18 | Au | 1205 | 1128 | 3.25 | |||
19 | Au | 860 | 806 | 0.67 | |||
20 | Au | 250 | 234 | 9.53 | |||
21 | Au | 108 | 101 | 6.56 | |||
22 | Au | 70 | 65 | 5.20 | |||
23 | Bg | 3152 | 2952 | 0.00 | |||
24 | Bg | 3121 | 2922 | 0.00 | |||
25 | Bg | 1549 | 1450 | 0.00 | |||
26 | Bg | 1329 | 1244 | 0.00 | |||
27 | Bg | 1225 | 1147 | 0.00 | |||
28 | Bg | 1185 | 1110 | 0.00 | |||
29 | Bg | 232 | 218 | 0.00 | |||
30 | Bg | 123 | 116 | 0.00 | |||
31 | Bu | 3241 | 3035 | 56.53 | |||
32 | Bu | 3083 | 2888 | 123.02 | |||
33 | Bu | 3076 | 2881 | 63.91 | |||
34 | Bu | 1595 | 1493 | 1.74 | |||
35 | Bu | 1568 | 1469 | 17.27 | |||
36 | Bu | 1522 | 1426 | 11.91 | |||
37 | Bu | 1388 | 1300 | 36.11 | |||
38 | Bu | 1248 | 1169 | 145.72 | |||
39 | Bu | 1194 | 1119 | 205.29 | |||
40 | Bu | 989 | 927 | 57.40 | |||
41 | Bu | 515 | 482 | 4.53 | |||
42 | Bu | 149 | 140 | 4.56 |
A | B | C |
---|---|---|
0.62487 | 0.04328 | 0.04175 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.355 | 1.172 | 0.000 |
O2 | -1.355 | -1.172 | 0.000 |
C3 | -1.461 | -2.584 | 0.000 |
C4 | 1.461 | 2.584 | 0.000 |
C5 | 0.000 | 0.756 | 0.000 |
C6 | 0.000 | -0.756 | 0.000 |
H7 | 2.521 | 2.823 | 0.000 |
H8 | -2.521 | -2.823 | 0.000 |
H9 | -0.992 | -3.019 | 0.889 |
H10 | -0.992 | -3.019 | -0.889 |
H11 | 0.992 | 3.019 | 0.889 |
H12 | 0.992 | 3.019 | -0.889 |
H13 | -0.529 | 1.127 | 0.886 |
H14 | -0.529 | 1.127 | -0.886 |
H15 | 0.529 | -1.127 | 0.886 |
H16 | 0.529 | -1.127 | -0.886 |
O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 3.5831 | 4.6948 | 1.4163 | 1.4173 | 2.3566 | 2.0209 | 5.5661 | 4.8853 | 4.8853 | 2.0816 | 2.0816 | 2.0818 | 2.0818 | 2.5988 | 2.5988 | O2 | 3.5831 | 1.4163 | 4.6948 | 2.3566 | 1.4173 | 5.5661 | 2.0209 | 2.0816 | 2.0816 | 4.8853 | 4.8853 | 2.5988 | 2.5988 | 2.0818 | 2.0818 | C3 | 4.6948 | 1.4163 | 5.9376 | 3.6460 | 2.3404 | 6.7151 | 1.0866 | 1.0947 | 1.0947 | 6.1814 | 6.1814 | 3.9280 | 3.9280 | 2.6205 | 2.6205 | C4 | 1.4163 | 4.6948 | 5.9376 | 2.3404 | 3.6460 | 1.0866 | 6.7151 | 6.1814 | 6.1814 | 1.0947 | 1.0947 | 2.6205 | 2.6205 | 3.9280 | 3.9280 | C5 | 1.4173 | 2.3566 | 3.6460 | 2.3404 | 1.5121 | 3.2598 | 4.3775 | 4.0034 | 4.0034 | 2.6261 | 2.6261 | 1.0962 | 1.0962 | 2.1471 | 2.1471 | C6 | 2.3566 | 1.4173 | 2.3404 | 3.6460 | 1.5121 | 4.3775 | 3.2598 | 2.6261 | 2.6261 | 4.0034 | 4.0034 | 2.1471 | 2.1471 | 1.0962 | 1.0962 | H7 | 2.0209 | 5.5661 | 6.7151 | 1.0866 | 3.2598 | 4.3775 | 7.5691 | 6.8746 | 6.8746 | 1.7793 | 1.7793 | 3.6000 | 3.6000 | 4.5116 | 4.5116 | H8 | 5.5661 | 2.0209 | 1.0866 | 6.7151 | 4.3775 | 3.2598 | 7.5691 | 1.7793 | 1.7793 | 6.8746 | 6.8746 | 4.5116 | 4.5116 | 3.6000 | 3.6000 | H9 | 4.8853 | 2.0816 | 1.0947 | 6.1814 | 4.0034 | 2.6261 | 6.8746 | 1.7793 | 1.7770 | 6.3563 | 6.6000 | 4.1722 | 4.5338 | 2.4276 | 3.0069 | H10 | 4.8853 | 2.0816 | 1.0947 | 6.1814 | 4.0034 | 2.6261 | 6.8746 | 1.7793 | 1.7770 | 6.6000 | 6.3563 | 4.5338 | 4.1722 | 3.0069 | 2.4276 | H11 | 2.0816 | 4.8853 | 6.1814 | 1.0947 | 2.6261 | 4.0034 | 1.7793 | 6.8746 | 6.3563 | 6.6000 | 1.7770 | 2.4276 | 3.0069 | 4.1722 | 4.5338 | H12 | 2.0816 | 4.8853 | 6.1814 | 1.0947 | 2.6261 | 4.0034 | 1.7793 | 6.8746 | 6.6000 | 6.3563 | 1.7770 | 3.0069 | 2.4276 | 4.5338 | 4.1722 | H13 | 2.0818 | 2.5988 | 3.9280 | 2.6205 | 1.0962 | 2.1471 | 3.6000 | 4.5116 | 4.1722 | 4.5338 | 2.4276 | 3.0069 | 1.7716 | 2.4897 | 3.0557 | H14 | 2.0818 | 2.5988 | 3.9280 | 2.6205 | 1.0962 | 2.1471 | 3.6000 | 4.5116 | 4.5338 | 4.1722 | 3.0069 | 2.4276 | 1.7716 | 3.0557 | 2.4897 | H15 | 2.5988 | 2.0818 | 2.6205 | 3.9280 | 2.1471 | 1.0962 | 4.5116 | 3.6000 | 2.4276 | 3.0069 | 4.1722 | 4.5338 | 2.4897 | 3.0557 | 1.7716 | H16 | 2.5988 | 2.0818 | 2.6205 | 3.9280 | 2.1471 | 1.0962 | 4.5116 | 3.6000 | 3.0069 | 2.4276 | 4.5338 | 4.1722 | 3.0557 | 2.4897 | 1.7716 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C4 | H7 | 106.955 | O1 | C4 | H11 | 111.347 | |
O1 | C4 | H12 | 111.347 | O1 | C5 | C6 | 107.076 | |
O1 | C5 | H13 | 111.195 | O1 | C5 | H14 | 111.195 | |
O2 | C3 | H8 | 106.955 | O2 | C3 | H9 | 111.347 | |
O2 | C3 | H10 | 111.347 | O2 | C6 | C5 | 107.076 | |
O2 | C6 | H15 | 111.195 | O2 | C6 | H16 | 111.195 | |
C3 | O2 | C6 | 111.373 | C4 | O1 | C5 | 111.373 | |
C5 | C6 | H15 | 109.782 | C5 | C6 | H16 | 109.782 | |
C6 | C5 | H13 | 109.782 | C6 | C5 | H14 | 109.782 | |
H7 | C4 | H11 | 109.320 | H7 | C4 | H12 | 109.320 | |
H8 | C3 | H9 | 109.320 | H8 | C3 | H10 | 109.320 | |
H9 | C3 | H10 | 108.515 | H11 | C4 | H12 | 108.515 | |
H13 | C5 | H14 | 107.814 | H15 | C6 | H16 | 107.814 |
Electronic state