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 | -2789.494615 |
Energy at 298.15K | -2789.502726 |
Nuclear repulsion energy | 425.612861 |
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 | 3199 | 3110 | 2.71 | |||
2 | A1 | 3182 | 3093 | 13.12 | |||
3 | A1 | 3158 | 3070 | 0.02 | |||
4 | A1 | 1616 | 1571 | 25.22 | |||
5 | A1 | 1544 | 1501 | 23.90 | |||
6 | A1 | 1250 | 1216 | 0.60 | |||
7 | A1 | 1131 | 1099 | 22.08 | |||
8 | A1 | 1070 | 1040 | 11.66 | |||
9 | A1 | 1025 | 997 | 0.27 | |||
10 | A1 | 707 | 688 | 10.51 | |||
11 | A1 | 326 | 317 | 0.71 | |||
12 | A2 | 982 | 954 | 0.00 | |||
13 | A2 | 865 | 841 | 0.00 | |||
14 | A2 | 424 | 412 | 0.00 | |||
15 | B1 | 963 | 936 | 3.74 | |||
16 | B1 | 941 | 915 | 2.76 | |||
17 | B1 | 776 | 754 | 38.48 | |||
18 | B1 | 708 | 689 | 47.12 | |||
19 | B1 | 493 | 479 | 10.70 | |||
20 | B1 | 179 | 174 | 0.60 | |||
21 | B2 | 3194 | 3106 | 10.69 | |||
22 | B2 | 3168 | 3080 | 6.84 | |||
23 | B2 | 1609 | 1564 | 3.25 | |||
24 | B2 | 1495 | 1454 | 7.41 | |||
25 | B2 | 1394 | 1355 | 1.22 | |||
26 | B2 | 1263 | 1228 | 0.24 | |||
27 | B2 | 1181 | 1149 | 0.05 | |||
28 | B2 | 1103 | 1073 | 2.20 | |||
29 | B2 | 658 | 640 | 0.20 | |||
30 | B2 | 255 | 248 | 0.00 |
A | B | C |
---|---|---|
0.18858 | 0.03193 | 0.02731 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Br1 | 0.000 | 0.000 | 1.837 |
C2 | 0.000 | 0.000 | -0.108 |
C3 | 0.000 | 1.212 | -0.803 |
C4 | 0.000 | -1.212 | -0.803 |
C5 | 0.000 | 1.215 | -2.209 |
C6 | 0.000 | -1.215 | -2.209 |
C7 | 0.000 | 0.000 | -2.915 |
H8 | 0.000 | 2.148 | -0.250 |
H9 | 0.000 | -2.148 | -0.250 |
H10 | 0.000 | 2.163 | -2.745 |
H11 | 0.000 | -2.163 | -2.745 |
H12 | 0.000 | 0.000 | -4.004 |
Br1 | C2 | C3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Br1 | 1.9447 | 2.9050 | 2.9050 | 4.2235 | 4.2235 | 4.7520 | 2.9942 | 2.9942 | 5.0659 | 5.0659 | 5.8409 | C2 | 1.9447 | 1.3975 | 1.3975 | 2.4262 | 2.4262 | 2.8073 | 2.1524 | 2.1524 | 3.4099 | 3.4099 | 3.8962 | C3 | 2.9050 | 1.3975 | 2.4244 | 1.4050 | 2.8041 | 2.4351 | 1.0873 | 3.4053 | 2.1613 | 3.8932 | 3.4227 | C4 | 2.9050 | 1.3975 | 2.4244 | 2.8041 | 1.4050 | 2.4351 | 3.4053 | 1.0873 | 3.8932 | 2.1613 | 3.4227 | C5 | 4.2235 | 2.4262 | 1.4050 | 2.8041 | 2.4291 | 1.4053 | 2.1699 | 3.8913 | 1.0891 | 3.4194 | 2.1680 | C6 | 4.2235 | 2.4262 | 2.8041 | 1.4050 | 2.4291 | 1.4053 | 3.8913 | 2.1699 | 3.4194 | 1.0891 | 2.1680 | C7 | 4.7520 | 2.8073 | 2.4351 | 2.4351 | 1.4053 | 1.4053 | 3.4234 | 3.4234 | 2.1693 | 2.1693 | 1.0889 | H8 | 2.9942 | 2.1524 | 1.0873 | 3.4053 | 2.1699 | 3.8913 | 3.4234 | 4.2956 | 2.4950 | 4.9804 | 4.3257 | H9 | 2.9942 | 2.1524 | 3.4053 | 1.0873 | 3.8913 | 2.1699 | 3.4234 | 4.2956 | 4.9804 | 2.4950 | 4.3257 | H10 | 5.0659 | 3.4099 | 2.1613 | 3.8932 | 1.0891 | 3.4194 | 2.1693 | 2.4950 | 4.9804 | 4.3251 | 2.5028 | H11 | 5.0659 | 3.4099 | 3.8932 | 2.1613 | 3.4194 | 1.0891 | 2.1693 | 4.9804 | 2.4950 | 4.3251 | 2.5028 | H12 | 5.8409 | 3.8962 | 3.4227 | 3.4227 | 2.1680 | 2.1680 | 1.0889 | 4.3257 | 4.3257 | 2.5028 | 2.5028 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br1 | C2 | C3 | 119.840 | Br1 | C2 | C4 | 119.840 | |
C2 | C3 | C5 | 119.935 | C2 | C3 | H8 | 119.534 | |
C2 | C4 | C6 | 119.935 | C2 | C4 | H9 | 119.534 | |
C3 | C2 | C4 | 120.321 | C3 | C5 | C7 | 120.107 | |
C3 | C5 | H10 | 119.581 | C4 | C6 | C7 | 120.107 | |
C4 | C6 | H11 | 119.581 | C5 | C3 | H8 | 120.531 | |
C5 | C7 | C6 | 119.596 | C5 | C7 | H12 | 120.202 | |
C6 | C4 | H9 | 120.531 | C6 | C7 | H12 | 120.202 | |
C7 | C5 | H10 | 120.312 | C7 | C6 | H11 | 120.312 |