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 | -59.004205 |
Energy at 298.15K | -59.015947 |
Nuclear repulsion energy | 144.250452 |
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 | 3291 | 3003 | 0.00 | |||
2 | Ag | 3164 | 2887 | 0.00 | |||
3 | Ag | 3131 | 2857 | 0.00 | |||
4 | Ag | 1662 | 1517 | 0.00 | |||
5 | Ag | 1640 | 1497 | 0.00 | |||
6 | Ag | 1607 | 1466 | 0.00 | |||
7 | Ag | 1569 | 1431 | 0.00 | |||
8 | Ag | 1329 | 1213 | 0.00 | |||
9 | Ag | 1250 | 1141 | 0.00 | |||
10 | Ag | 1159 | 1058 | 0.00 | |||
11 | Ag | 1058 | 965 | 0.00 | |||
12 | Ag | 404 | 369 | 0.00 | |||
13 | Ag | 330 | 301 | 0.00 | |||
14 | Au | 3237 | 2954 | 168.64 | |||
15 | Au | 3209 | 2928 | 145.59 | |||
16 | Au | 1629 | 1486 | 15.74 | |||
17 | Au | 1328 | 1211 | 23.96 | |||
18 | Au | 1259 | 1149 | 6.05 | |||
19 | Au | 906 | 827 | 0.80 | |||
20 | Au | 222 | 202 | 20.67 | |||
21 | Au | 108 | 98 | 14.66 | |||
22 | Au | 68 | 62 | 7.91 | |||
23 | Bg | 3210 | 2929 | 0.00 | |||
24 | Bg | 3206 | 2925 | 0.00 | |||
25 | Bg | 1629 | 1486 | 0.00 | |||
26 | Bg | 1406 | 1283 | 0.00 | |||
27 | Bg | 1273 | 1162 | 0.00 | |||
28 | Bg | 1237 | 1129 | 0.00 | |||
29 | Bg | 203 | 185 | 0.00 | |||
30 | Bg | 113 | 103 | 0.00 | |||
31 | Bu | 3291 | 3003 | 96.08 | |||
32 | Bu | 3163 | 2886 | 125.96 | |||
33 | Bu | 3130 | 2856 | 140.07 | |||
34 | Bu | 1670 | 1524 | 7.12 | |||
35 | Bu | 1640 | 1496 | 21.23 | |||
36 | Bu | 1597 | 1457 | 4.30 | |||
37 | Bu | 1484 | 1354 | 36.75 | |||
38 | Bu | 1313 | 1198 | 163.70 | |||
39 | Bu | 1230 | 1122 | 317.75 | |||
40 | Bu | 989 | 902 | 68.29 | |||
41 | Bu | 512 | 467 | 7.18 | |||
42 | Bu | 150 | 137 | 7.69 |
A | B | C |
---|---|---|
0.64740 | 0.04135 | 0.04003 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.375 | 1.180 | 0.000 |
O2 | -1.375 | -1.180 | 0.000 |
C3 | -1.599 | -2.596 | 0.000 |
C4 | 1.599 | 2.596 | 0.000 |
C5 | 0.000 | 0.761 | 0.000 |
C6 | 0.000 | -0.761 | 0.000 |
H7 | 2.670 | 2.744 | 0.000 |
H8 | -2.670 | -2.744 | 0.000 |
H9 | -1.169 | -3.057 | 0.888 |
H10 | -1.169 | -3.057 | -0.888 |
H11 | 1.169 | 3.057 | 0.888 |
H12 | 1.169 | 3.057 | -0.888 |
H13 | -0.511 | 1.136 | 0.883 |
H14 | -0.511 | 1.136 | -0.883 |
H15 | 0.511 | -1.136 | 0.883 |
H16 | 0.511 | -1.136 | -0.883 |
O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 3.6240 | 4.8070 | 1.4337 | 1.4374 | 2.3790 | 2.0302 | 5.6355 | 5.0214 | 5.0214 | 2.0863 | 2.0863 | 2.0835 | 2.0835 | 2.6249 | 2.6249 | O2 | 3.6240 | 1.4337 | 4.8070 | 2.3790 | 1.4374 | 5.6355 | 2.0302 | 2.0863 | 2.0863 | 5.0214 | 5.0214 | 2.6249 | 2.6249 | 2.0835 | 2.0835 | C3 | 4.8070 | 1.4337 | 6.0986 | 3.7189 | 2.4341 | 6.8368 | 1.0808 | 1.0888 | 1.0888 | 6.3570 | 6.3570 | 3.9865 | 3.9865 | 2.7144 | 2.7144 | C4 | 1.4337 | 4.8070 | 6.0986 | 2.4341 | 3.7189 | 1.0808 | 6.8368 | 6.3570 | 6.3570 | 1.0888 | 1.0888 | 2.7144 | 2.7144 | 3.9865 | 3.9865 | C5 | 1.4374 | 2.3790 | 3.7189 | 2.4341 | 1.5225 | 3.3256 | 4.4061 | 4.0907 | 4.0907 | 2.7250 | 2.7250 | 1.0873 | 1.0873 | 2.1543 | 2.1543 | C6 | 2.3790 | 1.4374 | 2.4341 | 3.7189 | 1.5225 | 4.4061 | 3.3256 | 2.7250 | 2.7250 | 4.0907 | 4.0907 | 2.1543 | 2.1543 | 1.0873 | 1.0873 | H7 | 2.0302 | 5.6355 | 6.8368 | 1.0808 | 3.3256 | 4.4061 | 7.6569 | 7.0126 | 7.0126 | 1.7716 | 1.7716 | 3.6725 | 3.6725 | 4.5267 | 4.5267 | H8 | 5.6355 | 2.0302 | 1.0808 | 6.8368 | 4.4061 | 3.3256 | 7.6569 | 1.7716 | 1.7716 | 7.0126 | 7.0126 | 4.5267 | 4.5267 | 3.6725 | 3.6725 | H9 | 5.0214 | 2.0863 | 1.0888 | 6.3570 | 4.0907 | 2.7250 | 7.0126 | 1.7716 | 1.7755 | 6.5458 | 6.7824 | 4.2442 | 4.5989 | 2.5525 | 3.1067 | H10 | 5.0214 | 2.0863 | 1.0888 | 6.3570 | 4.0907 | 2.7250 | 7.0126 | 1.7716 | 1.7755 | 6.7824 | 6.5458 | 4.5989 | 4.2442 | 3.1067 | 2.5525 | H11 | 2.0863 | 5.0214 | 6.3570 | 1.0888 | 2.7250 | 4.0907 | 1.7716 | 7.0126 | 6.5458 | 6.7824 | 1.7755 | 2.5525 | 3.1067 | 4.2442 | 4.5989 | H12 | 2.0863 | 5.0214 | 6.3570 | 1.0888 | 2.7250 | 4.0907 | 1.7716 | 7.0126 | 6.7824 | 6.5458 | 1.7755 | 3.1067 | 2.5525 | 4.5989 | 4.2442 | H13 | 2.0835 | 2.6249 | 3.9865 | 2.7144 | 1.0873 | 2.1543 | 3.6725 | 4.5267 | 4.2442 | 4.5989 | 2.5525 | 3.1067 | 1.7667 | 2.4916 | 3.0543 | H14 | 2.0835 | 2.6249 | 3.9865 | 2.7144 | 1.0873 | 2.1543 | 3.6725 | 4.5267 | 4.5989 | 4.2442 | 3.1067 | 2.5525 | 1.7667 | 3.0543 | 2.4916 | H15 | 2.6249 | 2.0835 | 2.7144 | 3.9865 | 2.1543 | 1.0873 | 4.5267 | 3.6725 | 2.5525 | 3.1067 | 4.2442 | 4.5989 | 2.4916 | 3.0543 | 1.7667 | H16 | 2.6249 | 2.0835 | 2.7144 | 3.9865 | 2.1543 | 1.0873 | 4.5267 | 3.6725 | 3.1067 | 2.5525 | 4.5989 | 4.2442 | 3.0543 | 2.4916 | 1.7667 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C4 | H7 | 106.853 | O1 | C4 | H11 | 110.864 | |
O1 | C4 | H12 | 110.864 | O1 | C5 | C6 | 106.944 | |
O1 | C5 | H13 | 110.459 | O1 | C5 | H14 | 110.459 | |
O2 | C3 | H8 | 106.853 | O2 | C3 | H9 | 110.864 | |
O2 | C3 | H10 | 110.864 | O2 | C6 | C5 | 106.944 | |
O2 | C6 | H15 | 110.459 | O2 | C6 | H16 | 110.459 | |
C3 | O2 | C6 | 115.951 | C4 | O1 | C5 | 115.951 | |
C5 | C6 | H15 | 110.158 | C5 | C6 | H16 | 110.158 | |
C6 | C5 | H13 | 110.158 | C6 | C5 | H14 | 110.158 | |
H7 | C4 | H11 | 109.485 | H7 | C4 | H12 | 109.485 | |
H8 | C3 | H9 | 109.485 | H8 | C3 | H10 | 109.485 | |
H9 | C3 | H10 | 109.250 | H11 | C4 | H12 | 109.250 | |
H13 | C5 | H14 | 108.660 | H15 | C6 | H16 | 108.660 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.446 | |||
2 | O | -0.446 | |||
3 | C | -0.214 | |||
4 | C | -0.214 | |||
5 | C | -0.030 | |||
6 | C | -0.030 | |||
7 | H | 0.166 | |||
8 | H | 0.166 | |||
9 | H | 0.134 | |||
10 | H | 0.134 | |||
11 | H | 0.134 | |||
12 | H | 0.134 | |||
13 | H | 0.128 | |||
14 | H | 0.128 | |||
15 | H | 0.128 | |||
16 | H | 0.128 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.609 | 1.162 | 0.000 |
y | 1.162 | 8.332 | 0.000 |
z | 0.000 | 0.000 | 6.580 |
<r2> | 225.568 |
---|---|
(<r2>)1/2 | 15.019 |