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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -270.296340 |
Energy at 298.15K | -270.305983 |
HF Energy | -270.296340 |
Nuclear repulsion energy | 235.727152 |
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 | 3141 | 3021 | 4.44 | |||
2 | A | 3128 | 3009 | 20.23 | |||
3 | A | 3059 | 2943 | 23.22 | |||
4 | A | 3054 | 2938 | 2.82 | |||
5 | A | 1872 | 1801 | 234.80 | |||
6 | A | 1481 | 1425 | 1.96 | |||
7 | A | 1415 | 1361 | 0.00 | |||
8 | A | 1339 | 1288 | 0.48 | |||
9 | A | 1299 | 1250 | 1.09 | |||
10 | A | 1212 | 1166 | 0.07 | |||
11 | A | 1180 | 1135 | 0.38 | |||
12 | A | 1050 | 1010 | 0.73 | |||
13 | A | 953 | 917 | 0.15 | |||
14 | A | 922 | 887 | 0.41 | |||
15 | A | 825 | 794 | 1.30 | |||
16 | A | 713 | 686 | 0.46 | |||
17 | A | 561 | 540 | 5.48 | |||
18 | A | 243 | 234 | 0.14 | |||
19 | B | 3141 | 3022 | 16.98 | |||
20 | B | 3132 | 3013 | 26.21 | |||
21 | B | 3064 | 2947 | 38.10 | |||
22 | B | 3054 | 2938 | 4.83 | |||
23 | B | 1464 | 1408 | 5.91 | |||
24 | B | 1416 | 1362 | 22.45 | |||
25 | B | 1335 | 1284 | 4.30 | |||
26 | B | 1293 | 1243 | 16.04 | |||
27 | B | 1249 | 1201 | 9.24 | |||
28 | B | 1171 | 1127 | 64.29 | |||
29 | B | 1154 | 1110 | 3.50 | |||
30 | B | 985 | 947 | 9.67 | |||
31 | B | 919 | 884 | 0.68 | |||
32 | B | 851 | 818 | 10.64 | |||
33 | B | 585 | 563 | 2.88 | |||
34 | B | 475 | 457 | 5.71 | |||
35 | B | 452 | 434 | 2.37 | |||
36 | B | 105 | 101 | 4.71 |
A | B | C |
---|---|---|
0.22246 | 0.11202 | 0.08064 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 2.128 |
C2 | 0.000 | 0.000 | 0.922 |
C3 | 0.000 | 1.234 | 0.026 |
C4 | 0.000 | -1.234 | 0.026 |
C5 | 0.307 | 0.704 | -1.372 |
C6 | -0.307 | -0.704 | -1.372 |
H7 | -1.019 | 1.660 | 0.075 |
H8 | 1.019 | -1.660 | 0.075 |
H9 | 0.685 | 2.002 | 0.412 |
H10 | -0.685 | -2.002 | 0.412 |
H11 | -0.082 | 1.341 | -2.178 |
H12 | 0.082 | -1.341 | -2.178 |
H13 | 1.399 | 0.631 | -1.513 |
H14 | -1.399 | -0.631 | -1.513 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2060 | 2.4371 | 2.4371 | 3.5832 | 3.5832 | 2.8302 | 2.8302 | 2.7244 | 2.7244 | 4.5112 | 4.5112 | 3.9516 | 3.9516 | C2 | 1.2060 | 1.5248 | 1.5248 | 2.4191 | 2.4191 | 2.1241 | 2.1241 | 2.1768 | 2.1768 | 3.3792 | 3.3792 | 2.8787 | 2.8787 | C3 | 2.4371 | 1.5248 | 2.4683 | 1.5268 | 2.4097 | 1.1053 | 3.0688 | 1.0989 | 3.3306 | 2.2091 | 3.3915 | 2.1662 | 2.7944 | C4 | 2.4371 | 1.5248 | 2.4683 | 2.4097 | 1.5268 | 3.0688 | 1.1053 | 3.3306 | 1.0989 | 3.3915 | 2.2091 | 2.7944 | 2.1662 | C5 | 3.5832 | 2.4191 | 1.5268 | 2.4097 | 1.5361 | 2.1829 | 2.8616 | 2.2386 | 3.3899 | 1.0993 | 2.2102 | 1.1036 | 2.1713 | C6 | 3.5832 | 2.4191 | 2.4097 | 1.5268 | 1.5361 | 2.8616 | 2.1829 | 3.3899 | 2.2386 | 2.2102 | 1.0993 | 2.1713 | 1.1036 | H7 | 2.8302 | 2.1241 | 1.1053 | 3.0688 | 2.1829 | 2.8616 | 3.8957 | 1.7699 | 3.6933 | 2.4607 | 3.9114 | 3.0703 | 2.8138 | H8 | 2.8302 | 2.1241 | 3.0688 | 1.1053 | 2.8616 | 2.1829 | 3.8957 | 3.6933 | 1.7699 | 3.9114 | 2.4607 | 2.8138 | 3.0703 | H9 | 2.7244 | 2.1768 | 1.0989 | 3.3306 | 2.2386 | 3.3899 | 1.7699 | 3.6933 | 4.2325 | 2.7814 | 4.2726 | 2.4694 | 3.8712 | H10 | 2.7244 | 2.1768 | 3.3306 | 1.0989 | 3.3899 | 2.2386 | 3.6933 | 1.7699 | 4.2325 | 4.2726 | 2.7814 | 3.8712 | 2.4694 | H11 | 4.5112 | 3.3792 | 2.2091 | 3.3915 | 1.0993 | 2.2102 | 2.4607 | 3.9114 | 2.7814 | 4.2726 | 2.6880 | 1.7725 | 2.4634 | H12 | 4.5112 | 3.3792 | 3.3915 | 2.2091 | 2.2102 | 1.0993 | 3.9114 | 2.4607 | 4.2726 | 2.7814 | 2.6880 | 2.4634 | 1.7725 | H13 | 3.9516 | 2.8787 | 2.1662 | 2.7944 | 1.1036 | 2.1713 | 3.0703 | 2.8138 | 2.4694 | 3.8712 | 1.7725 | 2.4634 | 3.0701 | H14 | 3.9516 | 2.8787 | 2.7944 | 2.1662 | 2.1713 | 1.1036 | 2.8138 | 3.0703 | 3.8712 | 2.4694 | 2.4634 | 1.7725 | 3.0701 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 125.963 | O1 | C2 | C4 | 125.963 | |
C2 | C3 | C5 | 104.884 | C2 | C3 | H7 | 106.641 | |
C2 | C3 | H9 | 111.086 | C2 | C4 | C6 | 104.884 | |
C2 | C4 | H8 | 106.641 | C2 | C4 | H10 | 111.086 | |
C3 | C2 | C4 | 108.073 | C3 | C5 | C6 | 103.760 | |
C3 | C5 | H11 | 113.535 | C3 | C5 | H13 | 109.830 | |
C4 | C6 | C5 | 103.760 | C4 | C6 | H12 | 113.535 | |
C4 | C6 | H14 | 109.830 | C5 | C3 | H7 | 111.050 | |
C5 | C3 | H9 | 116.033 | C5 | C6 | H12 | 112.945 | |
C5 | C6 | H14 | 109.592 | C6 | C4 | H8 | 111.050 | |
C6 | C4 | H10 | 116.033 | C6 | C5 | H11 | 112.945 | |
C6 | C5 | H13 | 109.592 | H7 | C3 | H9 | 106.823 | |
H8 | C4 | H10 | 106.823 | H11 | C5 | H13 | 107.149 | |
H12 | C6 | H14 | 107.149 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.214 | |||
2 | C | 0.042 | |||
3 | C | -0.048 | |||
4 | C | -0.048 | |||
5 | C | -0.075 | |||
6 | C | -0.075 | |||
7 | H | 0.070 | |||
8 | H | 0.070 | |||
9 | H | 0.057 | |||
10 | H | 0.057 | |||
11 | H | 0.037 | |||
12 | H | 0.037 | |||
13 | H | 0.045 | |||
14 | H | 0.045 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.820 | 2.820 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.678 | 0.071 | 0.000 |
y | 0.071 | 8.254 | 0.000 |
z | 0.000 | 0.000 | 8.772 |
<r2> | 152.234 |
---|---|
(<r2>)1/2 | 12.338 |