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 | -685.350899 |
Energy at 298.15K | -685.366771 |
HF Energy | -683.372606 |
Nuclear repulsion energy | 828.080866 |
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 | 3830 | 3640 | 0.00 | |||
2 | A1g | 3041 | 2890 | 0.00 | |||
3 | A1g | 1453 | 1380 | 0.00 | |||
4 | A1g | 1357 | 1290 | 0.00 | |||
5 | A1g | 1222 | 1161 | 0.00 | |||
6 | A1g | 1026 | 975 | 0.00 | |||
7 | A1g | 454 | 431 | 0.00 | |||
8 | A1g | 125 | 119 | 0.00 | |||
9 | A1u | 1346 | 1280 | 0.00 | |||
10 | A1u | 1082 | 1028 | 0.00 | |||
11 | A1u | 330 | 314 | 0.00 | |||
12 | A1u | 118 | 113 | 0.00 | |||
13 | A2g | 1170 | 1112 | 0.00 | |||
14 | A2g | 648 | 616 | 0.00 | |||
15 | A2g | 175 | 166 | 0.00 | |||
16 | A2u | 3828 | 3639 | 119.83 | |||
17 | A2u | 3068 | 2916 | 176.64 | |||
18 | A2u | 1453 | 1381 | 31.64 | |||
19 | A2u | 1297 | 1233 | 1.09 | |||
20 | A2u | 1150 | 1093 | 30.50 | |||
21 | A2u | 583 | 555 | 0.34 | |||
22 | A2u | 235 | 224 | 22.86 | |||
23 | Eg | 3828 | 3638 | 0.00 | |||
23 | Eg | 3828 | 3638 | 0.00 | |||
24 | Eg | 3046 | 2895 | 0.00 | |||
24 | Eg | 3046 | 2895 | 0.00 | |||
25 | Eg | 1438 | 1366 | 0.00 | |||
25 | Eg | 1438 | 1366 | 0.00 | |||
26 | Eg | 1400 | 1330 | 0.00 | |||
26 | Eg | 1400 | 1330 | 0.00 | |||
27 | Eg | 1220 | 1159 | 0.00 | |||
27 | Eg | 1220 | 1159 | 0.00 | |||
28 | Eg | 1178 | 1119 | 0.00 | |||
28 | Eg | 1178 | 1119 | 0.00 | |||
29 | Eg | 1042 | 991 | 0.00 | |||
29 | Eg | 1042 | 991 | 0.00 | |||
30 | Eg | 420 | 399 | 0.00 | |||
30 | Eg | 420 | 399 | 0.00 | |||
31 | Eg | 384 | 365 | 0.00 | |||
31 | Eg | 384 | 365 | 0.00 | |||
32 | Eg | 303 | 288 | 0.00 | |||
32 | Eg | 303 | 288 | 0.00 | |||
33 | Eg | 136 | 129 | 0.00 | |||
33 | Eg | 136 | 129 | 0.00 | |||
34 | Eu | 3829 | 3639 | 25.99 | |||
34 | Eu | 3829 | 3639 | 25.99 | |||
35 | Eu | 3035 | 2884 | 1.27 | |||
35 | Eu | 3035 | 2884 | 1.27 | |||
36 | Eu | 1436 | 1365 | 138.04 | |||
36 | Eu | 1436 | 1365 | 138.04 | |||
37 | Eu | 1375 | 1307 | 30.67 | |||
37 | Eu | 1375 | 1307 | 30.67 | |||
38 | Eu | 1214 | 1154 | 141.39 | |||
38 | Eu | 1214 | 1154 | 141.39 | |||
39 | Eu | 1175 | 1116 | 12.27 | |||
39 | Eu | 1175 | 1116 | 12.27 | |||
40 | Eu | 1009 | 959 | 241.96 | |||
40 | Eu | 1009 | 959 | 241.96 | |||
41 | Eu | 639 | 607 | 7.20 | |||
41 | Eu | 639 | 607 | 7.20 | |||
42 | Eu | 324 | 308 | 115.38 | |||
42 | Eu | 324 | 308 | 115.38 | |||
43 | Eu | 215 | 204 | 230.11 | |||
43 | Eu | 215 | 204 | 230.11 | |||
44 | Eu | 76 | 72 | 5.36 | |||
44 | Eu | 76 | 72 | 5.36 |
A | B | C |
---|---|---|
0.03278 | 0.03278 | 0.01715 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.261 | 0.728 | 0.243 |
C2 | 0.000 | -1.456 | 0.243 |
C3 | 1.261 | 0.728 | 0.243 |
C4 | 0.000 | 1.456 | -0.243 |
C5 | -1.261 | -0.728 | -0.243 |
C6 | 1.261 | -0.728 | -0.243 |
O7 | -2.450 | 1.414 | -0.087 |
O8 | 0.000 | -2.829 | -0.087 |
O9 | 2.450 | 1.414 | -0.087 |
O10 | 0.000 | 2.829 | 0.087 |
O11 | -2.450 | -1.414 | 0.087 |
O12 | 2.450 | -1.414 | 0.087 |
H13 | -1.247 | 0.720 | 1.352 |
H14 | 0.000 | -1.440 | 1.352 |
H15 | 1.247 | 0.720 | 1.352 |
H16 | 0.000 | 1.440 | -1.352 |
H17 | -1.247 | -0.720 | -1.352 |
H18 | 1.247 | -0.720 | -1.352 |
H19 | -2.494 | 1.440 | -1.054 |
H20 | 0.000 | -2.880 | -1.054 |
H21 | 2.494 | 1.440 | -1.054 |
H22 | 0.000 | 2.880 | 1.054 |
H23 | -2.494 | -1.440 | 1.054 |
H24 | 2.494 | -1.440 | 1.054 |
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 | 2.5223 | 2.5223 | 1.5350 | 1.5350 | 2.9527 | 1.4113 | 3.7880 | 3.7880 | 2.4549 | 2.4549 | 4.2876 | 1.1096 | 2.7424 | 2.7424 | 2.1541 | 2.1541 | 3.3060 | 1.9257 | 4.0362 | 4.0362 | 2.6229 | 2.6229 | 4.4116 | C2 | 2.5223 | 2.5223 | 2.9527 | 1.5350 | 1.5350 | 3.7880 | 1.4113 | 3.7880 | 4.2876 | 2.4549 | 2.4549 | 2.7424 | 1.1096 | 2.7424 | 3.3060 | 2.1541 | 2.1541 | 4.0362 | 1.9257 | 4.0362 | 4.4116 | 2.6229 | 2.6229 | C3 | 2.5223 | 2.5223 | 1.5350 | 2.9527 | 1.5350 | 3.7880 | 3.7880 | 1.4113 | 2.4549 | 4.2876 | 2.4549 | 2.7424 | 2.7424 | 1.1096 | 2.1541 | 3.3060 | 2.1541 | 4.0362 | 4.0362 | 1.9257 | 2.6229 | 4.4116 | 2.6229 | C4 | 1.5350 | 2.9527 | 1.5350 | 2.5223 | 2.5223 | 2.4549 | 4.2876 | 2.4549 | 1.4113 | 3.7880 | 3.7880 | 2.1541 | 3.3060 | 2.1541 | 1.1096 | 2.7424 | 2.7424 | 2.6229 | 4.4116 | 2.6229 | 1.9257 | 4.0362 | 4.0362 | C5 | 1.5350 | 1.5350 | 2.9527 | 2.5223 | 2.5223 | 2.4549 | 2.4549 | 4.2876 | 3.7880 | 1.4113 | 3.7880 | 2.1541 | 2.1541 | 3.3060 | 2.7424 | 1.1096 | 2.7424 | 2.6229 | 2.6229 | 4.4116 | 4.0362 | 1.9257 | 4.0362 | C6 | 2.9527 | 1.5350 | 1.5350 | 2.5223 | 2.5223 | 4.2876 | 2.4549 | 2.4549 | 3.7880 | 3.7880 | 1.4113 | 3.3060 | 2.1541 | 2.1541 | 2.7424 | 2.7424 | 1.1096 | 4.4116 | 2.6229 | 2.6229 | 4.0362 | 4.0362 | 1.9257 | O7 | 1.4113 | 3.7880 | 3.7880 | 2.4549 | 2.4549 | 4.2876 | 4.8991 | 4.8991 | 2.8338 | 2.8338 | 5.6597 | 2.0000 | 4.0269 | 4.0269 | 2.7571 | 2.7571 | 4.4517 | 0.9682 | 5.0376 | 5.0376 | 3.0742 | 3.0742 | 5.8215 | O8 | 3.7880 | 1.4113 | 3.7880 | 4.2876 | 2.4549 | 2.4549 | 4.8991 | 4.8991 | 5.6597 | 2.8338 | 2.8338 | 4.0269 | 2.0000 | 4.0269 | 4.4517 | 2.7571 | 2.7571 | 5.0376 | 0.9682 | 5.0376 | 5.8215 | 3.0742 | 3.0742 | O9 | 3.7880 | 3.7880 | 1.4113 | 2.4549 | 4.2876 | 2.4549 | 4.8991 | 4.8991 | 2.8338 | 5.6597 | 2.8338 | 4.0269 | 4.0269 | 2.0000 | 2.7571 | 4.4517 | 2.7571 | 5.0376 | 5.0376 | 0.9682 | 3.0742 | 5.8215 | 3.0742 | O10 | 2.4549 | 4.2876 | 2.4549 | 1.4113 | 3.7880 | 3.7880 | 2.8338 | 5.6597 | 2.8338 | 4.8991 | 4.8991 | 2.7571 | 4.4517 | 2.7571 | 2.0000 | 4.0269 | 4.0269 | 3.0742 | 5.8215 | 3.0742 | 0.9682 | 5.0376 | 5.0376 | O11 | 2.4549 | 2.4549 | 4.2876 | 3.7880 | 1.4113 | 3.7880 | 2.8338 | 2.8338 | 5.6597 | 4.8991 | 4.8991 | 2.7571 | 2.7571 | 4.4517 | 4.0269 | 2.0000 | 4.0269 | 3.0742 | 3.0742 | 5.8215 | 5.0376 | 0.9682 | 5.0376 | O12 | 4.2876 | 2.4549 | 2.4549 | 3.7880 | 3.7880 | 1.4113 | 5.6597 | 2.8338 | 2.8338 | 4.8991 | 4.8991 | 4.4517 | 2.7571 | 2.7571 | 4.0269 | 4.0269 | 2.0000 | 5.8215 | 3.0742 | 3.0742 | 5.0376 | 5.0376 | 0.9682 | H13 | 1.1096 | 2.7424 | 2.7424 | 2.1541 | 2.1541 | 3.3060 | 2.0000 | 4.0269 | 4.0269 | 2.7571 | 2.7571 | 4.4517 | 2.4935 | 2.4935 | 3.0636 | 3.0636 | 3.9501 | 2.8042 | 4.5058 | 4.5058 | 2.5121 | 2.5121 | 4.3301 | H14 | 2.7424 | 1.1096 | 2.7424 | 3.3060 | 2.1541 | 2.1541 | 4.0269 | 2.0000 | 4.0269 | 4.4517 | 2.7571 | 2.7571 | 2.4935 | 2.4935 | 3.9501 | 3.0636 | 3.0636 | 4.5058 | 2.8042 | 4.5058 | 4.3301 | 2.5121 | 2.5121 | H15 | 2.7424 | 2.7424 | 1.1096 | 2.1541 | 3.3060 | 2.1541 | 4.0269 | 4.0269 | 2.0000 | 2.7571 | 4.4517 | 2.7571 | 2.4935 | 2.4935 | 3.0636 | 3.9501 | 3.0636 | 4.5058 | 4.5058 | 2.8042 | 2.5121 | 4.3301 | 2.5121 | H16 | 2.1541 | 3.3060 | 2.1541 | 1.1096 | 2.7424 | 2.7424 | 2.7571 | 4.4517 | 2.7571 | 2.0000 | 4.0269 | 4.0269 | 3.0636 | 3.9501 | 3.0636 | 2.4935 | 2.4935 | 2.5121 | 4.3301 | 2.5121 | 2.8042 | 4.5058 | 4.5058 | H17 | 2.1541 | 2.1541 | 3.3060 | 2.7424 | 1.1096 | 2.7424 | 2.7571 | 2.7571 | 4.4517 | 4.0269 | 2.0000 | 4.0269 | 3.0636 | 3.0636 | 3.9501 | 2.4935 | 2.4935 | 2.5121 | 2.5121 | 4.3301 | 4.5058 | 2.8042 | 4.5058 | H18 | 3.3060 | 2.1541 | 2.1541 | 2.7424 | 2.7424 | 1.1096 | 4.4517 | 2.7571 | 2.7571 | 4.0269 | 4.0269 | 2.0000 | 3.9501 | 3.0636 | 3.0636 | 2.4935 | 2.4935 | 4.3301 | 2.5121 | 2.5121 | 4.5058 | 4.5058 | 2.8042 | H19 | 1.9257 | 4.0362 | 4.0362 | 2.6229 | 2.6229 | 4.4116 | 0.9682 | 5.0376 | 5.0376 | 3.0742 | 3.0742 | 5.8215 | 2.8042 | 4.5058 | 4.5058 | 2.5121 | 2.5121 | 4.3301 | 4.9886 | 4.9886 | 3.5689 | 3.5689 | 6.1338 | H20 | 4.0362 | 1.9257 | 4.0362 | 4.4116 | 2.6229 | 2.6229 | 5.0376 | 0.9682 | 5.0376 | 5.8215 | 3.0742 | 3.0742 | 4.5058 | 2.8042 | 4.5058 | 4.3301 | 2.5121 | 2.5121 | 4.9886 | 4.9886 | 6.1338 | 3.5689 | 3.5689 | H21 | 4.0362 | 4.0362 | 1.9257 | 2.6229 | 4.4116 | 2.6229 | 5.0376 | 5.0376 | 0.9682 | 3.0742 | 5.8215 | 3.0742 | 4.5058 | 4.5058 | 2.8042 | 2.5121 | 4.3301 | 2.5121 | 4.9886 | 4.9886 | 3.5689 | 6.1338 | 3.5689 | H22 | 2.6229 | 4.4116 | 2.6229 | 1.9257 | 4.0362 | 4.0362 | 3.0742 | 5.8215 | 3.0742 | 0.9682 | 5.0376 | 5.0376 | 2.5121 | 4.3301 | 2.5121 | 2.8042 | 4.5058 | 4.5058 | 3.5689 | 6.1338 | 3.5689 | 4.9886 | 4.9886 | H23 | 2.6229 | 2.6229 | 4.4116 | 4.0362 | 1.9257 | 4.0362 | 3.0742 | 3.0742 | 5.8215 | 5.0376 | 0.9682 | 5.0376 | 2.5121 | 2.5121 | 4.3301 | 4.5058 | 2.8042 | 4.5058 | 3.5689 | 3.5689 | 6.1338 | 4.9886 | 4.9886 | H24 | 4.4116 | 2.6229 | 2.6229 | 4.0362 | 4.0362 | 1.9257 | 5.8215 | 3.0742 | 3.0742 | 5.0376 | 5.0376 | 0.9682 | 4.3301 | 2.5121 | 2.5121 | 4.5058 | 4.5058 | 2.8042 | 6.1338 | 3.5689 | 3.5689 | 4.9886 | 4.9886 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | C3 | 110.492 | C1 | C4 | O10 | 112.793 | |
C1 | C4 | H16 | 107.999 | C1 | C5 | C2 | 110.492 | |
C1 | C5 | O11 | 112.793 | C1 | C5 | H17 | 107.999 | |
C1 | O7 | H19 | 106.564 | C2 | C5 | O11 | 112.793 | |
C2 | C5 | H17 | 107.999 | C2 | C6 | C3 | 110.492 | |
C2 | C6 | O12 | 112.793 | C2 | C6 | H18 | 107.999 | |
C2 | O8 | H20 | 106.564 | C3 | C4 | O10 | 112.793 | |
C3 | C4 | H16 | 107.999 | C3 | C6 | O12 | 112.793 | |
C3 | C6 | H18 | 107.999 | C3 | O9 | H21 | 106.564 | |
C4 | C1 | C5 | 110.492 | C4 | C1 | O7 | 112.793 | |
C4 | C1 | H13 | 107.999 | C4 | C3 | C6 | 110.492 | |
C4 | C3 | O9 | 112.793 | C4 | C3 | H15 | 107.999 | |
C4 | O10 | H22 | 106.564 | C5 | C1 | O7 | 112.793 | |
C5 | C1 | H13 | 107.999 | C5 | C2 | C6 | 110.492 | |
C5 | C2 | O8 | 112.793 | C5 | C2 | H14 | 107.999 | |
C5 | O11 | H23 | 106.564 | C6 | C2 | O8 | 112.793 | |
C6 | C2 | H14 | 107.999 | C6 | C3 | O9 | 112.793 | |
C6 | C3 | H15 | 107.999 | C6 | O12 | H24 | 106.564 | |
O7 | C1 | H13 | 104.365 | O8 | C2 | H14 | 104.365 | |
O9 | C3 | H15 | 104.365 | O10 | C4 | H16 | 104.365 | |
O11 | C5 | H17 | 104.365 | O12 | C6 | H18 | 104.365 |