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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -230.975584 |
Energy at 298.15K | -230.981419 |
HF Energy | -230.747426 |
Nuclear repulsion energy | 152.807478 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3219 | 3055 | 5.94 | |||
2 | A' | 3177 | 3016 | 27.64 | |||
3 | A' | 3162 | 3002 | 0.45 | |||
4 | A' | 3074 | 2917 | 13.69 | |||
5 | A' | 2933 | 2784 | 109.94 | |||
6 | A' | 1780 | 1690 | 250.38 | |||
7 | A' | 1726 | 1639 | 18.38 | |||
8 | A' | 1533 | 1456 | 15.38 | |||
9 | A' | 1460 | 1385 | 1.87 | |||
10 | A' | 1447 | 1374 | 1.74 | |||
11 | A' | 1353 | 1284 | 3.40 | |||
12 | A' | 1304 | 1238 | 0.30 | |||
13 | A' | 1190 | 1130 | 53.40 | |||
14 | A' | 1116 | 1059 | 20.81 | |||
15 | A' | 963 | 914 | 21.71 | |||
16 | A' | 545 | 518 | 9.09 | |||
17 | A' | 464 | 440 | 2.20 | |||
18 | A' | 209 | 199 | 6.41 | |||
19 | A" | 3131 | 2972 | 13.77 | |||
20 | A" | 1527 | 1450 | 8.11 | |||
21 | A" | 1094 | 1039 | 0.61 | |||
22 | A" | 1039 | 986 | 6.26 | |||
23 | A" | 1013 | 961 | 27.23 | |||
24 | A" | 795 | 754 | 0.00 | |||
25 | A" | 295 | 280 | 7.15 | |||
26 | A" | 201 | 191 | 0.42 | |||
27 | A" | 130 | 123 | 1.65 |
A | B | C |
---|---|---|
1.09733 | 0.07243 | 0.06881 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.344 | -0.605 | 0.000 |
C2 | 0.851 | -0.773 | 0.000 |
C3 | 0.000 | 0.301 | 0.000 |
C4 | -1.420 | 0.105 | 0.000 |
O5 | -2.224 | 1.112 | 0.000 |
H6 | -1.830 | -0.879 | 0.000 |
H7 | 0.384 | 1.293 | 0.000 |
H8 | 0.445 | -1.761 | 0.000 |
H9 | 2.599 | 0.439 | 0.000 |
H10 | 2.770 | -1.077 | 0.873 |
H11 | 2.770 | -1.077 | -0.873 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5020 | 2.5125 | 3.8297 | 4.8794 | 4.1826 | 2.7275 | 2.2232 | 1.0739 | 1.0800 | 1.0800 | C2 | 1.5020 | 1.3699 | 2.4346 | 3.6065 | 2.6832 | 2.1174 | 1.0687 | 2.1263 | 2.1294 | 2.1294 | C3 | 2.5125 | 1.3699 | 1.4331 | 2.3671 | 2.1769 | 1.0637 | 2.1093 | 2.6024 | 3.2141 | 3.2141 | C4 | 3.8297 | 2.4346 | 1.4331 | 1.2886 | 1.0655 | 2.1597 | 2.6380 | 4.0323 | 4.4394 | 4.4394 | O5 | 4.8794 | 3.6065 | 2.3671 | 1.2886 | 2.0290 | 2.6142 | 3.9213 | 4.8693 | 5.5214 | 5.5214 | H6 | 4.1826 | 2.6832 | 2.1769 | 1.0655 | 2.0290 | 3.1009 | 2.4401 | 4.6204 | 4.6857 | 4.6857 | H7 | 2.7275 | 2.1174 | 1.0637 | 2.1597 | 2.6142 | 3.1009 | 3.0543 | 2.3736 | 3.4737 | 3.4737 | H8 | 2.2232 | 1.0687 | 2.1093 | 2.6380 | 3.9213 | 2.4401 | 3.0543 | 3.0785 | 2.5754 | 2.5754 | H9 | 1.0739 | 2.1263 | 2.6024 | 4.0323 | 4.8693 | 4.6204 | 2.3736 | 3.0785 | 1.7574 | 1.7574 | H10 | 1.0800 | 2.1294 | 3.2141 | 4.4394 | 5.5214 | 4.6857 | 3.4737 | 2.5754 | 1.7574 | 1.7457 | H11 | 1.0800 | 2.1294 | 3.2141 | 4.4394 | 5.5214 | 4.6857 | 3.4737 | 2.5754 | 1.7574 | 1.7457 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 121.993 | C1 | C2 | H8 | 118.764 | |
C2 | C1 | H9 | 110.162 | C2 | C1 | H10 | 110.044 | |
C2 | C1 | H11 | 110.044 | C2 | C3 | C4 | 120.566 | |
C2 | C3 | H7 | 120.410 | C3 | C2 | H8 | 119.243 | |
C3 | C4 | O5 | 120.756 | C3 | C4 | H6 | 120.494 | |
C4 | C3 | H7 | 119.024 | O5 | C4 | H6 | 118.750 | |
H9 | C1 | H10 | 109.355 | H9 | C1 | H11 | 109.355 | |
H10 | C1 | H11 | 107.840 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.510 | |||
2 | C | -0.104 | |||
3 | C | -0.195 | |||
4 | C | 0.267 | |||
5 | O | -0.463 | |||
6 | H | 0.123 | |||
7 | H | 0.177 | |||
8 | H | 0.169 | |||
9 | H | 0.178 | |||
10 | H | 0.179 | |||
11 | H | 0.179 |
x | y | z | |
---|---|---|---|
x | 9.855 | -1.876 | 0.000 |
y | -1.876 | 6.956 | 0.000 |
z | 0.000 | 0.000 | 3.542 |
<r2> | 161.446 |
---|---|
(<r2>)1/2 | 12.706 |