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 | -233.631063 |
Energy at 298.15K | -233.642192 |
HF Energy | -233.631063 |
Nuclear repulsion energy | 185.173283 |
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' | 3908 | 3720 | 31.62 | |||
2 | A' | 3144 | 2993 | 36.53 | |||
3 | A' | 3066 | 2919 | 50.96 | |||
4 | A' | 3061 | 2913 | 24.21 | |||
5 | A' | 3048 | 2901 | 29.76 | |||
6 | A' | 3008 | 2863 | 58.05 | |||
7 | A' | 1532 | 1458 | 3.51 | |||
8 | A' | 1515 | 1442 | 8.02 | |||
9 | A' | 1503 | 1430 | 1.47 | |||
10 | A' | 1498 | 1426 | 0.10 | |||
11 | A' | 1461 | 1390 | 9.54 | |||
12 | A' | 1423 | 1354 | 4.39 | |||
13 | A' | 1400 | 1333 | 2.13 | |||
14 | A' | 1314 | 1251 | 19.18 | |||
15 | A' | 1246 | 1186 | 41.52 | |||
16 | A' | 1127 | 1073 | 9.36 | |||
17 | A' | 1094 | 1042 | 60.21 | |||
18 | A' | 1081 | 1029 | 34.99 | |||
19 | A' | 1022 | 973 | 0.48 | |||
20 | A' | 918 | 873 | 14.23 | |||
21 | A' | 443 | 421 | 14.19 | |||
22 | A' | 398 | 379 | 0.11 | |||
23 | A' | 186 | 177 | 2.80 | |||
24 | A" | 3140 | 2988 | 57.69 | |||
25 | A" | 3118 | 2968 | 36.68 | |||
26 | A" | 3082 | 2933 | 5.68 | |||
27 | A" | 3044 | 2898 | 43.93 | |||
28 | A" | 1508 | 1435 | 9.84 | |||
29 | A" | 1331 | 1267 | 0.01 | |||
30 | A" | 1323 | 1260 | 1.39 | |||
31 | A" | 1255 | 1194 | 0.14 | |||
32 | A" | 1190 | 1133 | 1.89 | |||
33 | A" | 958 | 912 | 0.01 | |||
34 | A" | 817 | 778 | 1.13 | |||
35 | A" | 746 | 710 | 2.28 | |||
36 | A" | 273 | 260 | 132.38 | |||
37 | A" | 249 | 237 | 3.21 | |||
38 | A" | 114 | 108 | 0.95 | |||
39 | A" | 106 | 101 | 6.79 |
A | B | C |
---|---|---|
0.62903 | 0.06611 | 0.06261 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.352 | -0.345 | 0.000 |
C2 | 0.000 | 0.340 | 0.000 |
C3 | -1.167 | -0.644 | 0.000 |
C4 | -2.525 | 0.050 | 0.000 |
O5 | 2.358 | 0.656 | 0.000 |
H6 | 1.443 | -0.988 | 0.888 |
H7 | 1.443 | -0.988 | -0.888 |
H8 | -0.059 | 0.993 | 0.879 |
H9 | -0.059 | 0.993 | -0.879 |
H10 | -1.093 | -1.299 | 0.877 |
H11 | -1.093 | -1.299 | -0.877 |
H12 | -3.344 | -0.674 | 0.000 |
H13 | -2.643 | 0.686 | 0.883 |
H14 | -2.643 | 0.686 | -0.883 |
H15 | 3.221 | 0.234 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5155 | 2.5358 | 3.8965 | 1.4193 | 1.1000 | 1.1000 | 2.1336 | 2.1336 | 2.7668 | 2.7668 | 4.7068 | 4.2190 | 4.2190 | 1.9570 | C2 | 1.5155 | 1.5260 | 2.5413 | 2.3789 | 2.1532 | 2.1532 | 1.0962 | 1.0962 | 2.1566 | 2.1566 | 3.4942 | 2.8079 | 2.8079 | 3.2228 | C3 | 2.5358 | 1.5260 | 1.5251 | 3.7563 | 2.7783 | 2.7783 | 2.1628 | 2.1628 | 1.0973 | 1.0973 | 2.1773 | 2.1742 | 2.1742 | 4.4744 | C4 | 3.8965 | 2.5413 | 1.5251 | 4.9200 | 4.1967 | 4.1967 | 2.7824 | 2.7824 | 2.1538 | 2.1538 | 1.0934 | 1.0944 | 1.0944 | 5.7486 | O5 | 1.4193 | 2.3789 | 3.7563 | 4.9200 | 2.0800 | 2.0800 | 2.5934 | 2.5934 | 4.0619 | 4.0619 | 5.8546 | 5.0782 | 5.0782 | 0.9607 | H6 | 1.1000 | 2.1532 | 2.7783 | 4.1967 | 2.0800 | 1.7759 | 2.4862 | 3.0499 | 2.5555 | 3.1057 | 4.8789 | 4.4161 | 4.7578 | 2.3326 | H7 | 1.1000 | 2.1532 | 2.7783 | 4.1967 | 2.0800 | 1.7759 | 3.0499 | 2.4862 | 3.1057 | 2.5555 | 4.8789 | 4.7578 | 4.4161 | 2.3326 | H8 | 2.1336 | 1.0962 | 2.1628 | 2.7824 | 2.5934 | 2.4862 | 3.0499 | 1.7572 | 2.5147 | 3.0669 | 3.7872 | 2.6024 | 3.1424 | 3.4793 | H9 | 2.1336 | 1.0962 | 2.1628 | 2.7824 | 2.5934 | 3.0499 | 2.4862 | 1.7572 | 3.0669 | 2.5147 | 3.7872 | 3.1424 | 2.6024 | 3.4793 | H10 | 2.7668 | 2.1566 | 1.0973 | 2.1538 | 4.0619 | 2.5555 | 3.1057 | 2.5147 | 3.0669 | 1.7540 | 2.4950 | 2.5186 | 3.0724 | 4.6615 | H11 | 2.7668 | 2.1566 | 1.0973 | 2.1538 | 4.0619 | 3.1057 | 2.5555 | 3.0669 | 2.5147 | 1.7540 | 2.4950 | 3.0724 | 2.5186 | 4.6615 | H12 | 4.7068 | 3.4942 | 2.1773 | 1.0934 | 5.8546 | 4.8789 | 4.8789 | 3.7872 | 3.7872 | 2.4950 | 2.4950 | 1.7667 | 1.7667 | 6.6272 | H13 | 4.2190 | 2.8079 | 2.1742 | 1.0944 | 5.0782 | 4.4161 | 4.7578 | 2.6024 | 3.1424 | 2.5186 | 3.0724 | 1.7667 | 1.7654 | 5.9473 | H14 | 4.2190 | 2.8079 | 2.1742 | 1.0944 | 5.0782 | 4.7578 | 4.4161 | 3.1424 | 2.6024 | 3.0724 | 2.5186 | 1.7667 | 1.7654 | 5.9473 | H15 | 1.9570 | 3.2228 | 4.4744 | 5.7486 | 0.9607 | 2.3326 | 2.3326 | 3.4793 | 3.4793 | 4.6615 | 4.6615 | 6.6272 | 5.9473 | 5.9473 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.969 | C1 | C2 | H8 | 108.492 | |
C1 | C2 | H9 | 108.492 | C1 | O5 | H15 | 109.103 | |
C2 | C1 | O5 | 108.261 | C2 | C1 | H6 | 109.797 | |
C2 | C1 | H7 | 109.797 | C2 | C3 | C4 | 112.802 | |
C2 | C3 | H10 | 109.503 | C2 | C3 | H11 | 109.503 | |
C3 | C2 | H8 | 110.060 | C3 | C2 | H9 | 110.060 | |
C3 | C4 | H12 | 111.447 | C3 | C4 | H13 | 111.137 | |
C3 | C4 | H14 | 111.137 | C4 | C3 | H10 | 109.353 | |
C4 | C3 | H11 | 109.353 | O5 | C1 | H6 | 110.665 | |
O5 | C1 | H7 | 110.665 | H6 | C1 | H7 | 107.654 | |
H8 | C2 | H9 | 106.546 | H10 | C3 | H11 | 106.108 | |
H12 | C4 | H13 | 107.707 | H12 | C4 | H14 | 107.707 | |
H13 | C4 | H14 | 107.523 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.165 | |||
2 | C | -0.304 | |||
3 | C | -0.208 | |||
4 | C | -0.598 | |||
5 | O | -0.528 | |||
6 | H | 0.140 | |||
7 | H | 0.140 | |||
8 | H | 0.174 | |||
9 | H | 0.174 | |||
10 | H | 0.160 | |||
11 | H | 0.160 | |||
12 | H | 0.166 | |||
13 | H | 0.167 | |||
14 | H | 0.167 | |||
15 | H | 0.354 |
x | y | z | Total | |
---|---|---|---|---|
0.172 | -1.702 | 0.000 | 1.710 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.010 | 0.086 | 0.000 |
y | 0.086 | 7.460 | 0.000 |
z | 0.000 | 0.000 | 6.893 |
<r2> | 186.732 |
---|---|
(<r2>)1/2 | 13.665 |