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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -192.572023 |
Energy at 298.15K | -192.579059 |
HF Energy | -191.925054 |
Nuclear repulsion energy | 123.919998 |
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 | 3895 | 3663 | 28.77 | |||
2 | A | 3303 | 3106 | 10.83 | |||
3 | A | 3288 | 3092 | 2.56 | |||
4 | A | 3204 | 3012 | 4.04 | |||
5 | A | 3192 | 3001 | 11.11 | |||
6 | A | 3175 | 2985 | 33.81 | |||
7 | A | 1540 | 1448 | 19.58 | |||
8 | A | 1457 | 1370 | 1.73 | |||
9 | A | 1441 | 1355 | 3.84 | |||
10 | A | 1346 | 1266 | 107.59 | |||
11 | A | 1264 | 1188 | 26.89 | |||
12 | A | 1211 | 1139 | 4.39 | |||
13 | A | 1202 | 1131 | 0.13 | |||
14 | A | 1141 | 1073 | 0.52 | |||
15 | A | 1081 | 1016 | 2.24 | |||
16 | A | 1070 | 1006 | 15.75 | |||
17 | A | 1012 | 952 | 7.85 | |||
18 | A | 958 | 901 | 24.86 | |||
19 | A | 850 | 799 | 9.93 | |||
20 | A | 830 | 781 | 5.09 | |||
21 | A | 767 | 721 | 2.82 | |||
22 | A | 414 | 389 | 25.11 | |||
23 | A | 408 | 383 | 6.39 | |||
24 | A | 339 | 319 | 99.11 |
A | B | C |
---|---|---|
0.55257 | 0.23002 | 0.19811 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.243 | -0.016 | 0.484 |
C2 | 0.913 | -0.745 | -0.137 |
C3 | 0.884 | 0.779 | -0.137 |
O4 | -1.460 | -0.113 | -0.200 |
H5 | -0.313 | -0.021 | 1.579 |
H6 | 1.623 | -1.255 | 0.517 |
H7 | 0.704 | -1.242 | -1.087 |
H8 | 1.574 | 1.315 | 0.518 |
H9 | 0.668 | 1.265 | -1.092 |
H10 | -1.898 | 0.739 | -0.098 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5013 | 1.5127 | 1.3987 | 1.0972 | 2.2409 | 2.2065 | 2.2530 | 2.2258 | 1.9094 | C2 | 1.5013 | 1.5248 | 2.4560 | 2.2297 | 1.0920 | 1.0920 | 2.2613 | 2.2391 | 3.1785 | C3 | 1.5127 | 1.5248 | 2.5083 | 2.2402 | 2.2615 | 2.2403 | 1.0927 | 1.0927 | 2.7821 | O4 | 1.3987 | 2.4560 | 2.5083 | 2.1181 | 3.3650 | 2.5969 | 3.4292 | 2.6872 | 0.9631 | H5 | 1.0972 | 2.2297 | 2.2402 | 2.1181 | 2.5301 | 3.1036 | 2.5441 | 3.1225 | 2.4294 | H6 | 2.2409 | 1.0920 | 2.2615 | 3.3650 | 2.5301 | 1.8485 | 2.5711 | 3.1390 | 4.0931 | H7 | 2.2065 | 1.0920 | 2.2403 | 2.5969 | 3.1036 | 1.8485 | 3.1422 | 2.5072 | 3.4163 | H8 | 2.2530 | 2.2613 | 1.0927 | 3.4292 | 2.5441 | 2.5711 | 3.1422 | 1.8485 | 3.5731 | H9 | 2.2258 | 2.2391 | 1.0927 | 2.6872 | 3.1225 | 3.1390 | 2.5072 | 1.8485 | 2.8012 | H10 | 1.9094 | 3.1785 | 2.7821 | 0.9631 | 2.4294 | 4.0931 | 3.4163 | 3.5731 | 2.8012 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 59.978 | C1 | C2 | H6 | 118.713 | |
C1 | C2 | H7 | 115.707 | C1 | C3 | C2 | 59.241 | |
C1 | C3 | H8 | 118.824 | C1 | C3 | H9 | 116.439 | |
C1 | O4 | H10 | 106.428 | C2 | C1 | C3 | 60.781 | |
C2 | C1 | O4 | 115.702 | C2 | C1 | H5 | 117.350 | |
C2 | C3 | H8 | 118.584 | C2 | C3 | H9 | 116.647 | |
C3 | C1 | O4 | 118.925 | C3 | C1 | H5 | 117.377 | |
C3 | C2 | H6 | 118.648 | C3 | C2 | H7 | 116.798 | |
O4 | C1 | H5 | 115.599 | H6 | C2 | H7 | 115.634 | |
H8 | C3 | H9 | 115.529 |