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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -271.899175 |
Energy at 298.15K | |
HF Energy | -271.899175 |
Nuclear repulsion energy | 238.972594 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3108 | 3108 | 31.93 | |||
2 | A1 | 3046 | 3046 | 1.66 | |||
3 | A1 | 3021 | 3021 | 25.64 | |||
4 | A1 | 1782 | 1782 | 129.89 | |||
5 | A1 | 1501 | 1501 | 7.30 | |||
6 | A1 | 1464 | 1464 | 19.08 | |||
7 | A1 | 1420 | 1420 | 8.64 | |||
8 | A1 | 1358 | 1358 | 7.69 | |||
9 | A1 | 1115 | 1115 | 2.76 | |||
10 | A1 | 1021 | 1021 | 1.30 | |||
11 | A1 | 780 | 780 | 2.20 | |||
12 | A1 | 406 | 406 | 0.59 | |||
13 | A1 | 194 | 194 | 0.82 | |||
14 | A2 | 3115 | 3115 | 0.00 | |||
15 | A2 | 3031 | 3031 | 0.00 | |||
16 | A2 | 1493 | 1493 | 0.00 | |||
17 | A2 | 1267 | 1267 | 0.00 | |||
18 | A2 | 1006 | 1006 | 0.00 | |||
19 | A2 | 713 | 713 | 0.00 | |||
20 | A2 | 201 | 201 | 0.00 | |||
21 | A2 | 33 | 33 | 0.00 | |||
22 | B1 | 3115 | 3115 | 45.36 | |||
23 | B1 | 3043 | 3043 | 17.19 | |||
24 | B1 | 1493 | 1493 | 14.11 | |||
25 | B1 | 1311 | 1311 | 0.52 | |||
26 | B1 | 1143 | 1143 | 0.05 | |||
27 | B1 | 825 | 825 | 9.24 | |||
28 | B1 | 469 | 469 | 0.00 | |||
29 | B1 | 180 | 180 | 0.32 | |||
30 | B1 | 67 | 67 | 0.30 | |||
31 | B2 | 3108 | 3108 | 11.96 | |||
32 | B2 | 3046 | 3046 | 47.23 | |||
33 | B2 | 3010 | 3010 | 15.02 | |||
34 | B2 | 1501 | 1501 | 10.38 | |||
35 | B2 | 1451 | 1451 | 2.39 | |||
36 | B2 | 1420 | 1420 | 2.67 | |||
37 | B2 | 1385 | 1385 | 28.72 | |||
38 | B2 | 1139 | 1139 | 61.36 | |||
39 | B2 | 1012 | 1012 | 12.29 | |||
40 | B2 | 962 | 962 | 24.30 | |||
41 | B2 | 622 | 622 | 3.38 | |||
42 | B2 | 307 | 307 | 12.21 |
A | B | C |
---|---|---|
0.29940 | 0.06480 | 0.05542 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.286 |
C2 | 0.000 | 0.000 | 0.077 |
C3 | 0.000 | 1.291 | -0.727 |
C4 | 0.000 | -1.291 | -0.727 |
C5 | 0.000 | 2.554 | 0.124 |
C6 | 0.000 | -2.554 | 0.124 |
H7 | 0.868 | 1.267 | -1.394 |
H8 | -0.868 | 1.267 | -1.394 |
H9 | -0.868 | -1.267 | -1.394 |
H10 | 0.868 | -1.267 | -1.394 |
H11 | 0.000 | 3.443 | -0.508 |
H12 | -0.877 | 2.591 | 0.769 |
H13 | 0.877 | 2.591 | 0.769 |
H14 | 0.000 | -3.443 | -0.508 |
H15 | 0.877 | -2.591 | 0.769 |
H16 | -0.877 | -2.591 | 0.769 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2096 | 2.3915 | 2.3915 | 2.8062 | 2.8062 | 3.0887 | 3.0887 | 3.0887 | 3.0887 | 3.8821 | 2.7840 | 2.7840 | 3.8821 | 2.7840 | 2.7840 | C2 | 1.2096 | 1.5209 | 1.5209 | 2.5546 | 2.5546 | 2.1261 | 2.1261 | 2.1261 | 2.1261 | 3.4918 | 2.8219 | 2.8219 | 3.4918 | 2.8219 | 2.8219 | C3 | 2.3915 | 1.5209 | 2.5830 | 1.5225 | 3.9386 | 1.0952 | 1.0952 | 2.7827 | 2.7827 | 2.1622 | 2.1669 | 2.1669 | 4.7391 | 4.2522 | 4.2522 | C4 | 2.3915 | 1.5209 | 2.5830 | 3.9386 | 1.5225 | 2.7827 | 2.7827 | 1.0952 | 1.0952 | 4.7391 | 4.2522 | 4.2522 | 2.1622 | 2.1669 | 2.1669 | C5 | 2.8062 | 2.5546 | 1.5225 | 3.9386 | 5.1084 | 2.1714 | 2.1714 | 4.2020 | 4.2020 | 1.0902 | 1.0893 | 1.0893 | 6.0300 | 5.2593 | 5.2593 | C6 | 2.8062 | 2.5546 | 3.9386 | 1.5225 | 5.1084 | 4.2020 | 4.2020 | 2.1714 | 2.1714 | 6.0300 | 5.2593 | 5.2593 | 1.0902 | 1.0893 | 1.0893 | H7 | 3.0887 | 2.1261 | 1.0952 | 2.7827 | 2.1714 | 4.2020 | 1.7366 | 3.0715 | 2.5335 | 2.5045 | 3.0786 | 2.5362 | 4.8699 | 4.4229 | 4.7547 | H8 | 3.0887 | 2.1261 | 1.0952 | 2.7827 | 2.1714 | 4.2020 | 1.7366 | 2.5335 | 3.0715 | 2.5045 | 2.5362 | 3.0786 | 4.8699 | 4.7547 | 4.4229 | H9 | 3.0887 | 2.1261 | 2.7827 | 1.0952 | 4.2020 | 2.1714 | 3.0715 | 2.5335 | 1.7366 | 4.8699 | 4.4229 | 4.7547 | 2.5045 | 3.0786 | 2.5362 | H10 | 3.0887 | 2.1261 | 2.7827 | 1.0952 | 4.2020 | 2.1714 | 2.5335 | 3.0715 | 1.7366 | 4.8699 | 4.7547 | 4.4229 | 2.5045 | 2.5362 | 3.0786 | H11 | 3.8821 | 3.4918 | 2.1622 | 4.7391 | 1.0902 | 6.0300 | 2.5045 | 2.5045 | 4.8699 | 4.8699 | 1.7678 | 1.7678 | 6.8851 | 6.2295 | 6.2295 | H12 | 2.7840 | 2.8219 | 2.1669 | 4.2522 | 1.0893 | 5.2593 | 3.0786 | 2.5362 | 4.4229 | 4.7547 | 1.7678 | 1.7538 | 6.2295 | 5.4711 | 5.1824 | H13 | 2.7840 | 2.8219 | 2.1669 | 4.2522 | 1.0893 | 5.2593 | 2.5362 | 3.0786 | 4.7547 | 4.4229 | 1.7678 | 1.7538 | 6.2295 | 5.1824 | 5.4711 | H14 | 3.8821 | 3.4918 | 4.7391 | 2.1622 | 6.0300 | 1.0902 | 4.8699 | 4.8699 | 2.5045 | 2.5045 | 6.8851 | 6.2295 | 6.2295 | 1.7678 | 1.7678 | H15 | 2.7840 | 2.8219 | 4.2522 | 2.1669 | 5.2593 | 1.0893 | 4.4229 | 4.7547 | 3.0786 | 2.5362 | 6.2295 | 5.4711 | 5.1824 | 1.7678 | 1.7538 | H16 | 2.7840 | 2.8219 | 4.2522 | 2.1669 | 5.2593 | 1.0893 | 4.7547 | 4.4229 | 2.5362 | 3.0786 | 6.2295 | 5.1824 | 5.4711 | 1.7678 | 1.7538 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 121.879 | O1 | C2 | C4 | 121.879 | |
C2 | C3 | C5 | 114.154 | C2 | C3 | H7 | 107.608 | |
C2 | C3 | H8 | 107.608 | C2 | C4 | C6 | 114.154 | |
C2 | C4 | H9 | 107.608 | C2 | C4 | H10 | 107.608 | |
C3 | C2 | C4 | 116.242 | C3 | C5 | H11 | 110.602 | |
C3 | C5 | H12 | 111.043 | C3 | C5 | H13 | 111.043 | |
C4 | C6 | H14 | 110.602 | C4 | C6 | H15 | 111.043 | |
C4 | C6 | H16 | 111.043 | C5 | C3 | H7 | 111.040 | |
C5 | C3 | H8 | 111.040 | C6 | C4 | H9 | 111.040 | |
C6 | C4 | H10 | 111.040 | H7 | C3 | H8 | 104.894 | |
H9 | C4 | H10 | 104.894 | H11 | C5 | H12 | 108.401 | |
H11 | C5 | H13 | 108.401 | H12 | C5 | H13 | 107.228 | |
H14 | C6 | H15 | 108.401 | H14 | C6 | H16 | 108.401 | |
H15 | C6 | H16 | 107.228 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.300 | |||
2 | C | 0.188 | |||
3 | C | -0.108 | |||
4 | C | -0.108 | |||
5 | C | -0.238 | |||
6 | C | -0.238 | |||
7 | H | 0.074 | |||
8 | H | 0.074 | |||
9 | H | 0.074 | |||
10 | H | 0.074 | |||
11 | H | 0.082 | |||
12 | H | 0.086 | |||
13 | H | 0.086 | |||
14 | H | 0.082 | |||
15 | H | 0.086 | |||
16 | H | 0.086 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.743 | 2.743 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.756 | 0.000 | 0.000 |
y | 0.000 | 11.212 | 0.000 |
z | 0.000 | 0.000 | 9.488 |
<r2> | 216.080 |
---|---|
(<r2>)1/2 | 14.700 |