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 | -307.456738 |
Energy at 298.15K | |
HF Energy | -307.128289 |
Nuclear repulsion energy | 242.681860 |
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' | 3193 | 3193 | 6.50 | 56.31 | 0.68 | 0.81 |
2 | A' | 3142 | 3142 | 23.45 | 66.75 | 0.70 | 0.82 |
3 | A' | 3083 | 3083 | 16.51 | 97.67 | 0.05 | 0.10 |
4 | A' | 3073 | 3073 | 2.49 | 188.49 | 0.00 | 0.01 |
5 | A' | 3060 | 3060 | 17.23 | 179.84 | 0.01 | 0.01 |
6 | A' | 1769 | 1769 | 252.28 | 9.25 | 0.25 | 0.40 |
7 | A' | 1507 | 1507 | 5.67 | 1.02 | 0.74 | 0.85 |
8 | A' | 1485 | 1485 | 2.68 | 7.14 | 0.75 | 0.86 |
9 | A' | 1461 | 1461 | 14.32 | 5.88 | 0.61 | 0.76 |
10 | A' | 1420 | 1420 | 4.32 | 1.25 | 0.74 | 0.85 |
11 | A' | 1394 | 1394 | 59.40 | 0.19 | 0.64 | 0.78 |
12 | A' | 1376 | 1376 | 9.26 | 0.79 | 0.39 | 0.56 |
13 | A' | 1265 | 1265 | 385.31 | 1.39 | 0.65 | 0.79 |
14 | A' | 1136 | 1136 | 6.04 | 8.95 | 0.10 | 0.18 |
15 | A' | 1075 | 1075 | 118.66 | 2.36 | 0.71 | 0.83 |
16 | A' | 1011 | 1011 | 9.81 | 1.51 | 0.16 | 0.27 |
17 | A' | 949 | 949 | 11.26 | 2.46 | 0.12 | 0.21 |
18 | A' | 854 | 854 | 10.28 | 8.39 | 0.19 | 0.32 |
19 | A' | 636 | 636 | 6.10 | 8.56 | 0.20 | 0.33 |
20 | A' | 426 | 426 | 0.89 | 0.36 | 0.63 | 0.78 |
21 | A' | 366 | 366 | 8.51 | 3.65 | 0.21 | 0.34 |
22 | A' | 194 | 194 | 5.58 | 0.38 | 0.51 | 0.68 |
23 | A" | 3154 | 3154 | 38.06 | 10.37 | 0.75 | 0.86 |
24 | A" | 3148 | 3148 | 5.17 | 52.52 | 0.75 | 0.86 |
25 | A" | 3129 | 3129 | 1.84 | 84.13 | 0.75 | 0.86 |
26 | A" | 1475 | 1475 | 6.40 | 5.07 | 0.75 | 0.86 |
27 | A" | 1469 | 1469 | 7.50 | 4.48 | 0.75 | 0.86 |
28 | A" | 1288 | 1288 | 1.07 | 3.68 | 0.75 | 0.86 |
29 | A" | 1174 | 1174 | 3.28 | 0.42 | 0.75 | 0.86 |
30 | A" | 1058 | 1058 | 4.40 | 0.05 | 0.75 | 0.86 |
31 | A" | 806 | 806 | 0.53 | 0.22 | 0.75 | 0.86 |
32 | A" | 604 | 604 | 4.76 | 0.35 | 0.75 | 0.86 |
33 | A" | 257 | 257 | 1.02 | 0.01 | 0.75 | 0.86 |
34 | A" | 155 | 155 | 4.75 | 0.03 | 0.75 | 0.86 |
35 | A" | 69 | 69 | 0.40 | 0.21 | 0.75 | 0.86 |
36 | A" | 35 | 35 | 0.33 | 0.10 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.27936 | 0.06931 | 0.05733 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.318 | 0.032 | 0.000 |
C2 | -0.914 | -0.517 | 0.000 |
O3 | 0.000 | 0.485 | 0.000 |
O4 | -0.615 | -1.696 | 0.000 |
C5 | 1.389 | 0.064 | 0.000 |
C6 | 2.240 | 1.318 | 0.000 |
H7 | -3.030 | -0.796 | 0.000 |
H8 | -2.471 | 0.662 | 0.885 |
H9 | -2.471 | 0.662 | -0.885 |
H10 | 1.565 | -0.556 | 0.887 |
H11 | 1.565 | -0.556 | -0.887 |
H12 | 3.301 | 1.039 | 0.000 |
H13 | 2.041 | 1.925 | -0.891 |
H14 | 2.041 | 1.925 | 0.891 |
C1 | C2 | O3 | O4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5073 | 2.3620 | 2.4257 | 3.7069 | 4.7357 | 1.0921 | 1.0966 | 1.0966 | 4.0266 | 4.0266 | 5.7088 | 4.8354 | 4.8354 | C2 | 1.5073 | 1.3562 | 1.2161 | 2.3749 | 3.6485 | 2.1346 | 2.1436 | 2.1436 | 2.6336 | 2.6336 | 4.4932 | 3.9358 | 3.9358 | O3 | 2.3620 | 1.3562 | 2.2658 | 1.4511 | 2.3894 | 3.2900 | 2.6304 | 2.6304 | 2.0787 | 2.0787 | 3.3473 | 2.6521 | 2.6521 | O4 | 2.4257 | 1.2161 | 2.2658 | 2.6668 | 4.1508 | 2.5773 | 3.1278 | 3.1278 | 2.6153 | 2.6153 | 4.7764 | 4.5782 | 4.5782 | C5 | 3.7069 | 2.3749 | 1.4511 | 2.6668 | 1.5150 | 4.5020 | 4.0045 | 4.0045 | 1.0965 | 1.0965 | 2.1465 | 2.1640 | 2.1640 | C6 | 4.7357 | 3.6485 | 2.3894 | 4.1508 | 1.5150 | 5.6781 | 4.8376 | 4.8376 | 2.1798 | 2.1798 | 1.0975 | 1.0966 | 1.0966 | H7 | 1.0921 | 2.1346 | 3.2900 | 2.5773 | 4.5020 | 5.6781 | 1.7945 | 1.7945 | 4.6867 | 4.6867 | 6.5920 | 5.8239 | 5.8239 | H8 | 1.0966 | 2.1436 | 2.6304 | 3.1278 | 4.0045 | 4.8376 | 1.7945 | 1.7692 | 4.2160 | 4.5730 | 5.8516 | 5.0106 | 4.6856 | H9 | 1.0966 | 2.1436 | 2.6304 | 3.1278 | 4.0045 | 4.8376 | 1.7945 | 1.7692 | 4.5730 | 4.2160 | 5.8516 | 4.6856 | 5.0106 | H10 | 4.0266 | 2.6336 | 2.0787 | 2.6153 | 1.0965 | 2.1798 | 4.6867 | 4.2160 | 4.5730 | 1.7737 | 2.5185 | 3.0892 | 2.5265 | H11 | 4.0266 | 2.6336 | 2.0787 | 2.6153 | 1.0965 | 2.1798 | 4.6867 | 4.5730 | 4.2160 | 1.7737 | 2.5185 | 2.5265 | 3.0892 | H12 | 5.7088 | 4.4932 | 3.3473 | 4.7764 | 2.1465 | 1.0975 | 6.5920 | 5.8516 | 5.8516 | 2.5185 | 2.5185 | 1.7797 | 1.7797 | H13 | 4.8354 | 3.9358 | 2.6521 | 4.5782 | 2.1640 | 1.0966 | 5.8239 | 5.0106 | 4.6856 | 3.0892 | 2.5265 | 1.7797 | 1.7817 | H14 | 4.8354 | 3.9358 | 2.6521 | 4.5782 | 2.1640 | 1.0966 | 5.8239 | 4.6856 | 5.0106 | 2.5265 | 3.0892 | 1.7797 | 1.7817 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 111.032 | C1 | C2 | O4 | 125.576 | |
C2 | C1 | H7 | 109.366 | C2 | C1 | H8 | 109.805 | |
C2 | C1 | H9 | 109.805 | C2 | O3 | C5 | 115.511 | |
O3 | C2 | O4 | 123.393 | O3 | C5 | C6 | 107.313 | |
O3 | C5 | H10 | 108.562 | O3 | C5 | H11 | 108.562 | |
C5 | C6 | H12 | 109.465 | C5 | C6 | H13 | 110.902 | |
C5 | C6 | H14 | 110.902 | C6 | C5 | H10 | 112.170 | |
C6 | C5 | H11 | 112.170 | H7 | C1 | H8 | 110.151 | |
H7 | C1 | H9 | 110.151 | H8 | C1 | H9 | 107.542 | |
H10 | C5 | H11 | 107.954 | H12 | C6 | H13 | 108.420 | |
H12 | C6 | H14 | 108.420 | H13 | C6 | H14 | 108.661 |