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 | -233.565558 |
Energy at 298.15K | -233.576505 |
HF Energy | -233.565558 |
Nuclear repulsion energy | 182.679788 |
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' | 3679 | 3660 | 13.00 | |||
2 | A' | 3022 | 3006 | 46.09 | |||
3 | A' | 2957 | 2942 | 64.03 | |||
4 | A' | 2953 | 2938 | 23.61 | |||
5 | A' | 2936 | 2921 | 33.35 | |||
6 | A' | 2897 | 2881 | 59.96 | |||
7 | A' | 1486 | 1479 | 2.08 | |||
8 | A' | 1475 | 1467 | 6.84 | |||
9 | A' | 1463 | 1455 | 0.48 | |||
10 | A' | 1457 | 1450 | 0.27 | |||
11 | A' | 1400 | 1392 | 10.73 | |||
12 | A' | 1379 | 1371 | 2.17 | |||
13 | A' | 1348 | 1341 | 2.68 | |||
14 | A' | 1276 | 1269 | 8.32 | |||
15 | A' | 1201 | 1195 | 41.21 | |||
16 | A' | 1075 | 1069 | 0.19 | |||
17 | A' | 1020 | 1015 | 0.83 | |||
18 | A' | 992 | 987 | 97.47 | |||
19 | A' | 955 | 950 | 4.67 | |||
20 | A' | 876 | 871 | 16.54 | |||
21 | A' | 424 | 422 | 14.21 | |||
22 | A' | 382 | 380 | 0.24 | |||
23 | A' | 181 | 180 | 2.60 | |||
24 | A" | 3019 | 3003 | 74.03 | |||
25 | A" | 2997 | 2981 | 41.26 | |||
26 | A" | 2960 | 2944 | 7.81 | |||
27 | A" | 2924 | 2909 | 45.36 | |||
28 | A" | 1468 | 1460 | 8.20 | |||
29 | A" | 1291 | 1284 | 0.02 | |||
30 | A" | 1278 | 1271 | 1.72 | |||
31 | A" | 1212 | 1206 | 0.01 | |||
32 | A" | 1149 | 1143 | 1.28 | |||
33 | A" | 932 | 927 | 0.02 | |||
34 | A" | 797 | 793 | 0.87 | |||
35 | A" | 730 | 726 | 1.72 | |||
36 | A" | 260 | 258 | 116.39 | |||
37 | A" | 244 | 242 | 7.26 | |||
38 | A" | 111 | 110 | 0.42 | |||
39 | A" | 104 | 103 | 7.62 |
A | B | C |
---|---|---|
0.61337 | 0.06421 | 0.06080 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.369 | -0.351 | 0.000 |
C2 | 0.000 | 0.341 | 0.000 |
C3 | -1.184 | -0.655 | 0.000 |
C4 | -2.561 | 0.045 | 0.000 |
O5 | 2.393 | 0.678 | 0.000 |
H6 | 1.470 | -0.996 | 0.896 |
H7 | 1.470 | -0.996 | -0.896 |
H8 | -0.061 | 0.998 | 0.886 |
H9 | -0.061 | 0.998 | -0.886 |
H10 | -1.110 | -1.315 | 0.884 |
H11 | -1.110 | -1.315 | -0.884 |
H12 | -3.384 | -0.690 | 0.000 |
H13 | -2.684 | 0.685 | 0.890 |
H14 | -2.684 | 0.685 | -0.890 |
H15 | 3.267 | 0.244 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5340 | 2.5710 | 3.9506 | 1.4507 | 1.1088 | 1.1088 | 2.1564 | 2.1564 | 2.8037 | 2.8037 | 4.7651 | 4.2769 | 4.2769 | 1.9890 | C2 | 1.5340 | 1.5465 | 2.5785 | 2.4161 | 2.1794 | 2.1794 | 1.1051 | 1.1051 | 2.1810 | 2.1810 | 3.5371 | 2.8483 | 2.8483 | 3.2687 | C3 | 2.5710 | 1.5465 | 1.5452 | 3.8162 | 2.8215 | 2.8215 | 2.1858 | 2.1858 | 1.1063 | 1.1063 | 2.2003 | 2.1995 | 2.1995 | 4.5407 | C4 | 3.9506 | 2.5785 | 1.5452 | 4.9942 | 4.2588 | 4.2588 | 2.8192 | 2.8192 | 2.1766 | 2.1766 | 1.1026 | 1.1035 | 1.1035 | 5.8321 | O5 | 1.4507 | 2.4161 | 3.8162 | 4.9942 | 2.1106 | 2.1106 | 2.6280 | 2.6280 | 4.1259 | 4.1259 | 5.9358 | 5.1535 | 5.1535 | 0.9762 | H6 | 1.1088 | 2.1794 | 2.8215 | 4.2588 | 2.1106 | 1.7930 | 2.5135 | 3.0815 | 2.5999 | 3.1513 | 4.9451 | 4.4807 | 4.8238 | 2.3604 | H7 | 1.1088 | 2.1794 | 2.8215 | 4.2588 | 2.1106 | 1.7930 | 3.0815 | 2.5135 | 3.1513 | 2.5999 | 4.9451 | 4.8238 | 4.4807 | 2.3604 | H8 | 2.1564 | 1.1051 | 2.1858 | 2.8192 | 2.6280 | 2.5135 | 3.0815 | 1.7722 | 2.5403 | 3.0964 | 3.8310 | 2.6415 | 3.1832 | 3.5255 | H9 | 2.1564 | 1.1051 | 2.1858 | 2.8192 | 2.6280 | 3.0815 | 2.5135 | 1.7722 | 3.0964 | 2.5403 | 3.8310 | 3.1832 | 2.6415 | 3.5255 | H10 | 2.8037 | 2.1810 | 1.1063 | 2.1766 | 4.1259 | 2.5999 | 3.1513 | 2.5403 | 3.0964 | 1.7688 | 2.5182 | 2.5450 | 3.1026 | 4.7304 | H11 | 2.8037 | 2.1810 | 1.1063 | 2.1766 | 4.1259 | 3.1513 | 2.5999 | 3.0964 | 2.5403 | 1.7688 | 2.5182 | 3.1026 | 2.5450 | 4.7304 | H12 | 4.7651 | 3.5371 | 2.2003 | 1.1026 | 5.9358 | 4.9451 | 4.9451 | 3.8310 | 3.8310 | 2.5182 | 2.5182 | 1.7815 | 1.7815 | 6.7162 | H13 | 4.2769 | 2.8483 | 2.1995 | 1.1035 | 5.1535 | 4.4807 | 4.8238 | 2.6415 | 3.1832 | 2.5450 | 3.1026 | 1.7815 | 1.7805 | 6.0332 | H14 | 4.2769 | 2.8483 | 2.1995 | 1.1035 | 5.1535 | 4.8238 | 4.4807 | 3.1832 | 2.6415 | 3.1026 | 2.5450 | 1.7815 | 1.7805 | 6.0332 | H15 | 1.9890 | 3.2687 | 4.5407 | 5.8321 | 0.9762 | 2.3604 | 2.3604 | 3.5255 | 3.5255 | 4.7304 | 4.7304 | 6.7162 | 6.0332 | 6.0332 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 113.146 | C1 | C2 | H8 | 108.495 | |
C1 | C2 | H9 | 108.495 | C1 | O5 | H15 | 108.497 | |
C2 | C1 | O5 | 108.059 | C2 | C1 | H6 | 110.063 | |
C2 | C1 | H7 | 110.063 | C2 | C3 | C4 | 113.025 | |
C2 | C3 | H10 | 109.482 | C2 | C3 | H11 | 109.482 | |
C3 | C2 | H8 | 109.931 | C3 | C2 | H9 | 109.931 | |
C3 | C4 | H12 | 111.303 | C3 | C4 | H13 | 111.187 | |
C3 | C4 | H14 | 111.187 | C4 | C3 | H10 | 109.232 | |
C4 | C3 | H11 | 109.232 | O5 | C1 | H6 | 110.383 | |
O5 | C1 | H7 | 110.383 | H6 | C1 | H7 | 107.897 | |
H8 | C2 | H9 | 106.618 | H10 | C3 | H11 | 106.155 | |
H12 | C4 | H13 | 107.711 | H12 | C4 | H14 | 107.711 | |
H13 | C4 | H14 | 107.561 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.170 | |||
2 | C | -0.192 | |||
3 | C | -0.135 | |||
4 | C | -0.557 | |||
5 | O | -0.514 | |||
6 | H | 0.121 | |||
7 | H | 0.121 | |||
8 | H | 0.146 | |||
9 | H | 0.146 | |||
10 | H | 0.133 | |||
11 | H | 0.133 | |||
12 | H | 0.142 | |||
13 | H | 0.146 | |||
14 | H | 0.146 | |||
15 | H | 0.335 |
x | y | z | Total | |
---|---|---|---|---|
0.105 | -1.703 | 0.000 | 1.707 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.859 | 0.112 | 0.000 |
y | 0.112 | 8.000 | 0.000 |
z | 0.000 | 0.000 | 7.294 |
<r2> | 192.132 |
---|---|
(<r2>)1/2 | 13.861 |