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 | D3D | 1A1G |
hartrees | |
---|---|
Energy at 0K | -680.774391 |
Energy at 298.15K | |
HF Energy | -679.497411 |
Nuclear repulsion energy | 814.945823 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1g | 3502 | 3344 | 0.00 | |||
2 | A1g | 3057 | 2919 | 0.00 | |||
3 | A1g | 1452 | 1387 | 0.00 | |||
4 | A1g | 1384 | 1321 | 0.00 | |||
5 | A1g | 1148 | 1096 | 0.00 | |||
6 | A1g | 1010 | 965 | 0.00 | |||
7 | A1g | 434 | 414 | 0.00 | |||
8 | A1g | 124 | 119 | 0.00 | |||
9 | A1u | 1382 | 1320 | 0.00 | |||
10 | A1u | 1020 | 974 | 0.00 | |||
11 | A1u | 313 | 299 | 0.00 | |||
12 | A1u | 127 | 121 | 0.00 | |||
13 | A2g | 1234 | 1178 | 0.00 | |||
14 | A2g | 621 | 593 | 0.00 | |||
15 | A2g | 50i | 48i | 0.00 | |||
16 | A2u | 3501 | 3343 | 2.94 | |||
17 | A2u | 3091 | 2951 | 120.15 | |||
18 | A2u | 1460 | 1394 | 53.72 | |||
19 | A2u | 1327 | 1267 | 1.12 | |||
20 | A2u | 1088 | 1039 | 26.41 | |||
21 | A2u | 566 | 540 | 0.05 | |||
22 | A2u | 217 | 207 | 28.03 | |||
23 | Eg | 3501 | 3343 | 0.00 | |||
23 | Eg | 3501 | 3343 | 0.00 | |||
24 | Eg | 3066 | 2928 | 0.00 | |||
24 | Eg | 3066 | 2928 | 0.00 | |||
25 | Eg | 1449 | 1384 | 0.00 | |||
25 | Eg | 1449 | 1384 | 0.00 | |||
26 | Eg | 1420 | 1356 | 0.00 | |||
26 | Eg | 1420 | 1356 | 0.00 | |||
27 | Eg | 1260 | 1203 | 0.00 | |||
27 | Eg | 1260 | 1203 | 0.00 | |||
28 | Eg | 1107 | 1057 | 0.00 | |||
28 | Eg | 1107 | 1057 | 0.00 | |||
29 | Eg | 966 | 923 | 0.00 | |||
29 | Eg | 966 | 923 | 0.00 | |||
30 | Eg | 399 | 381 | 0.00 | |||
30 | Eg | 399 | 381 | 0.00 | |||
31 | Eg | 375 | 358 | 0.00 | |||
31 | Eg | 375 | 358 | 0.00 | |||
32 | Eg | 295 | 282 | 0.00 | |||
32 | Eg | 295 | 282 | 0.00 | |||
33 | Eg | 111 | 106 | 0.00 | |||
33 | Eg | 111 | 106 | 0.00 | |||
34 | Eu | 3501 | 3343 | 18.55 | |||
34 | Eu | 3501 | 3343 | 18.55 | |||
35 | Eu | 3052 | 2914 | 0.17 | |||
35 | Eu | 3052 | 2914 | 0.17 | |||
36 | Eu | 1434 | 1369 | 38.18 | |||
36 | Eu | 1434 | 1369 | 38.18 | |||
37 | Eu | 1416 | 1352 | 80.99 | |||
37 | Eu | 1416 | 1352 | 80.99 | |||
38 | Eu | 1233 | 1177 | 73.43 | |||
38 | Eu | 1233 | 1177 | 73.43 | |||
39 | Eu | 1120 | 1070 | 55.82 | |||
39 | Eu | 1120 | 1070 | 55.82 | |||
40 | Eu | 946 | 904 | 226.02 | |||
40 | Eu | 946 | 904 | 226.02 | |||
41 | Eu | 623 | 595 | 6.85 | |||
41 | Eu | 623 | 595 | 6.85 | |||
42 | Eu | 285 | 272 | 108.93 | |||
42 | Eu | 285 | 272 | 108.93 | |||
43 | Eu | 188 | 180 | 327.93 | |||
43 | Eu | 188 | 180 | 327.93 | |||
44 | Eu | 77 | 73 | 11.46 | |||
44 | Eu | 77 | 73 | 11.46 |
A | B | C |
---|---|---|
0.03179 | 0.03179 | 0.01660 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.260 | 0.727 | 0.259 |
C2 | 0.000 | -1.455 | 0.259 |
C3 | 1.260 | 0.727 | 0.259 |
C4 | 0.000 | 1.455 | -0.259 |
C5 | -1.260 | -0.727 | -0.259 |
C6 | 1.260 | -0.727 | -0.259 |
O7 | -2.497 | 1.441 | -0.039 |
O8 | 0.000 | -2.883 | -0.039 |
O9 | 2.497 | 1.441 | -0.039 |
O10 | 0.000 | 2.883 | 0.039 |
O11 | -2.497 | -1.441 | 0.039 |
O12 | 2.497 | -1.441 | 0.039 |
H13 | -1.226 | 0.708 | 1.358 |
H14 | 0.000 | -1.416 | 1.358 |
H15 | 1.226 | 0.708 | 1.358 |
H16 | 0.000 | 1.416 | -1.358 |
H17 | -1.226 | -0.708 | -1.358 |
H18 | 1.226 | -0.708 | -1.358 |
H19 | -2.579 | 1.489 | -1.028 |
H20 | 0.000 | -2.978 | -1.028 |
H21 | 2.579 | 1.489 | -1.028 |
H22 | 0.000 | 2.978 | 1.028 |
H23 | -2.579 | -1.489 | 1.028 |
H24 | 2.579 | -1.489 | 1.028 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | O8 | O9 | O10 | O11 | O12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | H23 | H24 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.5195 | 2.5195 | 1.5439 | 1.5439 | 2.9549 | 1.4588 | 3.8351 | 3.8351 | 2.5063 | 2.5063 | 4.3430 | 1.0998 | 2.7182 | 2.7182 | 2.1619 | 2.1619 | 3.2944 | 1.9940 | 4.1198 | 4.1198 | 2.6916 | 2.6916 | 4.4990 | C2 | 2.5195 | 2.5195 | 2.9549 | 1.5439 | 1.5439 | 3.8351 | 1.4588 | 3.8351 | 4.3430 | 2.5063 | 2.5063 | 2.7182 | 1.0998 | 2.7182 | 3.2944 | 2.1619 | 2.1619 | 4.1198 | 1.9940 | 4.1198 | 4.4990 | 2.6916 | 2.6916 | C3 | 2.5195 | 2.5195 | 1.5439 | 2.9549 | 1.5439 | 3.8351 | 3.8351 | 1.4588 | 2.5063 | 4.3430 | 2.5063 | 2.7182 | 2.7182 | 1.0998 | 2.1619 | 3.2944 | 2.1619 | 4.1198 | 4.1198 | 1.9940 | 2.6916 | 4.4990 | 2.6916 | C4 | 1.5439 | 2.9549 | 1.5439 | 2.5195 | 2.5195 | 2.5063 | 4.3430 | 2.5063 | 1.4588 | 3.8351 | 3.8351 | 2.1619 | 3.2944 | 2.1619 | 1.0998 | 2.7182 | 2.7182 | 2.6916 | 4.4990 | 2.6916 | 1.9940 | 4.1198 | 4.1198 | C5 | 1.5439 | 1.5439 | 2.9549 | 2.5195 | 2.5195 | 2.5063 | 2.5063 | 4.3430 | 3.8351 | 1.4588 | 3.8351 | 2.1619 | 2.1619 | 3.2944 | 2.7182 | 1.0998 | 2.7182 | 2.6916 | 2.6916 | 4.4990 | 4.1198 | 1.9940 | 4.1198 | C6 | 2.9549 | 1.5439 | 1.5439 | 2.5195 | 2.5195 | 4.3430 | 2.5063 | 2.5063 | 3.8351 | 3.8351 | 1.4588 | 3.2944 | 2.1619 | 2.1619 | 2.7182 | 2.7182 | 1.0998 | 4.4990 | 2.6916 | 2.6916 | 4.1198 | 4.1198 | 1.9940 | O7 | 1.4588 | 3.8351 | 3.8351 | 2.5063 | 2.5063 | 4.3430 | 4.9931 | 4.9931 | 2.8838 | 2.8838 | 5.7661 | 2.0252 | 4.0432 | 4.0432 | 2.8238 | 2.8238 | 4.4966 | 0.9939 | 5.1714 | 5.1714 | 3.1196 | 3.1196 | 5.9572 | O8 | 3.8351 | 1.4588 | 3.8351 | 4.3430 | 2.5063 | 2.5063 | 4.9931 | 4.9931 | 5.7661 | 2.8838 | 2.8838 | 4.0432 | 2.0252 | 4.0432 | 4.4966 | 2.8238 | 2.8238 | 5.1714 | 0.9939 | 5.1714 | 5.9572 | 3.1196 | 3.1196 | O9 | 3.8351 | 3.8351 | 1.4588 | 2.5063 | 4.3430 | 2.5063 | 4.9931 | 4.9931 | 2.8838 | 5.7661 | 2.8838 | 4.0432 | 4.0432 | 2.0252 | 2.8238 | 4.4966 | 2.8238 | 5.1714 | 5.1714 | 0.9939 | 3.1196 | 5.9572 | 3.1196 | O10 | 2.5063 | 4.3430 | 2.5063 | 1.4588 | 3.8351 | 3.8351 | 2.8838 | 5.7661 | 2.8838 | 4.9931 | 4.9931 | 2.8238 | 4.4966 | 2.8238 | 2.0252 | 4.0432 | 4.0432 | 3.1196 | 5.9572 | 3.1196 | 0.9939 | 5.1714 | 5.1714 | O11 | 2.5063 | 2.5063 | 4.3430 | 3.8351 | 1.4588 | 3.8351 | 2.8838 | 2.8838 | 5.7661 | 4.9931 | 4.9931 | 2.8238 | 2.8238 | 4.4966 | 4.0432 | 2.0252 | 4.0432 | 3.1196 | 3.1196 | 5.9572 | 5.1714 | 0.9939 | 5.1714 | O12 | 4.3430 | 2.5063 | 2.5063 | 3.8351 | 3.8351 | 1.4588 | 5.7661 | 2.8838 | 2.8838 | 4.9931 | 4.9931 | 4.4966 | 2.8238 | 2.8238 | 4.0432 | 4.0432 | 2.0252 | 5.9572 | 3.1196 | 3.1196 | 5.1714 | 5.1714 | 0.9939 | H13 | 1.0998 | 2.7182 | 2.7182 | 2.1619 | 2.1619 | 3.2944 | 2.0252 | 4.0432 | 4.0432 | 2.8238 | 2.8238 | 4.4966 | 2.4525 | 2.4525 | 3.0625 | 3.0625 | 3.9235 | 2.8516 | 4.5588 | 4.5588 | 2.6012 | 2.6012 | 4.4064 | H14 | 2.7182 | 1.0998 | 2.7182 | 3.2944 | 2.1619 | 2.1619 | 4.0432 | 2.0252 | 4.0432 | 4.4966 | 2.8238 | 2.8238 | 2.4525 | 2.4525 | 3.9235 | 3.0625 | 3.0625 | 4.5588 | 2.8516 | 4.5588 | 4.4064 | 2.6012 | 2.6012 | H15 | 2.7182 | 2.7182 | 1.0998 | 2.1619 | 3.2944 | 2.1619 | 4.0432 | 4.0432 | 2.0252 | 2.8238 | 4.4966 | 2.8238 | 2.4525 | 2.4525 | 3.0625 | 3.9235 | 3.0625 | 4.5588 | 4.5588 | 2.8516 | 2.6012 | 4.4064 | 2.6012 | H16 | 2.1619 | 3.2944 | 2.1619 | 1.0998 | 2.7182 | 2.7182 | 2.8238 | 4.4966 | 2.8238 | 2.0252 | 4.0432 | 4.0432 | 3.0625 | 3.9235 | 3.0625 | 2.4525 | 2.4525 | 2.6012 | 4.4064 | 2.6012 | 2.8516 | 4.5588 | 4.5588 | H17 | 2.1619 | 2.1619 | 3.2944 | 2.7182 | 1.0998 | 2.7182 | 2.8238 | 2.8238 | 4.4966 | 4.0432 | 2.0252 | 4.0432 | 3.0625 | 3.0625 | 3.9235 | 2.4525 | 2.4525 | 2.6012 | 2.6012 | 4.4064 | 4.5588 | 2.8516 | 4.5588 | H18 | 3.2944 | 2.1619 | 2.1619 | 2.7182 | 2.7182 | 1.0998 | 4.4966 | 2.8238 | 2.8238 | 4.0432 | 4.0432 | 2.0252 | 3.9235 | 3.0625 | 3.0625 | 2.4525 | 2.4525 | 4.4064 | 2.6012 | 2.6012 | 4.5588 | 4.5588 | 2.8516 | H19 | 1.9940 | 4.1198 | 4.1198 | 2.6916 | 2.6916 | 4.4990 | 0.9939 | 5.1714 | 5.1714 | 3.1196 | 3.1196 | 5.9572 | 2.8516 | 4.5588 | 4.5588 | 2.6012 | 2.6012 | 4.4064 | 5.1583 | 5.1583 | 3.6188 | 3.6188 | 6.3011 | H20 | 4.1198 | 1.9940 | 4.1198 | 4.4990 | 2.6916 | 2.6916 | 5.1714 | 0.9939 | 5.1714 | 5.9572 | 3.1196 | 3.1196 | 4.5588 | 2.8516 | 4.5588 | 4.4064 | 2.6012 | 2.6012 | 5.1583 | 5.1583 | 6.3011 | 3.6188 | 3.6188 | H21 | 4.1198 | 4.1198 | 1.9940 | 2.6916 | 4.4990 | 2.6916 | 5.1714 | 5.1714 | 0.9939 | 3.1196 | 5.9572 | 3.1196 | 4.5588 | 4.5588 | 2.8516 | 2.6012 | 4.4064 | 2.6012 | 5.1583 | 5.1583 | 3.6188 | 6.3011 | 3.6188 | H22 | 2.6916 | 4.4990 | 2.6916 | 1.9940 | 4.1198 | 4.1198 | 3.1196 | 5.9572 | 3.1196 | 0.9939 | 5.1714 | 5.1714 | 2.6012 | 4.4064 | 2.6012 | 2.8516 | 4.5588 | 4.5588 | 3.6188 | 6.3011 | 3.6188 | 5.1583 | 5.1583 | H23 | 2.6916 | 2.6916 | 4.4990 | 4.1198 | 1.9940 | 4.1198 | 3.1196 | 3.1196 | 5.9572 | 5.1714 | 0.9939 | 5.1714 | 2.6012 | 2.6012 | 4.4064 | 4.5588 | 2.8516 | 4.5588 | 3.6188 | 3.6188 | 6.3011 | 5.1583 | 5.1583 | H24 | 4.4990 | 2.6916 | 2.6916 | 4.1198 | 4.1198 | 1.9940 | 5.9572 | 3.1196 | 3.1196 | 5.1714 | 5.1714 | 0.9939 | 4.4064 | 2.6012 | 2.6012 | 4.5588 | 4.5588 | 2.8516 | 6.3011 | 3.6188 | 3.6188 | 5.1583 | 5.1583 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | C3 | 109.369 | C1 | C4 | O10 | 113.139 | |
C1 | C4 | H16 | 108.556 | C1 | C5 | C2 | 109.369 | |
C1 | C5 | O11 | 113.139 | C1 | C5 | H17 | 108.556 | |
C1 | O7 | H19 | 107.261 | C2 | C5 | O11 | 113.139 | |
C2 | C5 | H17 | 108.556 | C2 | C6 | C3 | 109.369 | |
C2 | C6 | O12 | 113.139 | C2 | C6 | H18 | 108.556 | |
C2 | O8 | H20 | 107.261 | C3 | C4 | O10 | 113.139 | |
C3 | C4 | H16 | 108.556 | C3 | C6 | O12 | 113.139 | |
C3 | C6 | H18 | 108.556 | C3 | O9 | H21 | 107.261 | |
C4 | C1 | C5 | 109.369 | C4 | C1 | O7 | 113.139 | |
C4 | C1 | H13 | 108.556 | C4 | C3 | C6 | 109.369 | |
C4 | C3 | O9 | 113.139 | C4 | C3 | H15 | 108.556 | |
C4 | O10 | H22 | 107.261 | C5 | C1 | O7 | 113.139 | |
C5 | C1 | H13 | 108.556 | C5 | C2 | C6 | 109.369 | |
C5 | C2 | O8 | 113.139 | C5 | C2 | H14 | 108.556 | |
C5 | O11 | H23 | 107.261 | C6 | C2 | O8 | 113.139 | |
C6 | C2 | H14 | 108.556 | C6 | C3 | O9 | 113.139 | |
C6 | C3 | H15 | 108.556 | C6 | O12 | H24 | 107.261 | |
O7 | C1 | H13 | 103.774 | O8 | C2 | H14 | 103.774 | |
O9 | C3 | H15 | 103.774 | O10 | C4 | H16 | 103.774 | |
O11 | C5 | H17 | 103.774 | O12 | C6 | H18 | 103.774 |