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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -154.528955 |
Energy at 298.15K | -154.535703 |
HF Energy | -154.074378 |
Nuclear repulsion energy | 81.839521 |
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' | 3781 | 3563 | 22.05 | 96.56 | 0.30 | 0.47 |
2 | A' | 3211 | 3025 | 21.01 | 54.11 | 0.75 | 0.86 |
3 | A' | 3119 | 2939 | 11.27 | 98.56 | 0.02 | 0.03 |
4 | A' | 3061 | 2884 | 59.85 | 96.20 | 0.12 | 0.22 |
5 | A' | 1599 | 1506 | 2.01 | 5.48 | 0.68 | 0.81 |
6 | A' | 1567 | 1476 | 3.56 | 22.80 | 0.75 | 0.86 |
7 | A' | 1511 | 1423 | 16.93 | 5.94 | 0.61 | 0.76 |
8 | A' | 1456 | 1372 | 0.84 | 0.76 | 0.60 | 0.75 |
9 | A' | 1312 | 1236 | 84.63 | 6.56 | 0.72 | 0.84 |
10 | A' | 1148 | 1081 | 22.18 | 5.94 | 0.56 | 0.72 |
11 | A' | 1079 | 1017 | 50.60 | 3.02 | 0.18 | 0.31 |
12 | A' | 938 | 884 | 10.79 | 6.01 | 0.36 | 0.53 |
13 | A' | 427 | 402 | 12.79 | 0.25 | 0.65 | 0.78 |
14 | A" | 3221 | 3035 | 21.87 | 44.20 | 0.75 | 0.86 |
15 | A" | 3103 | 2924 | 62.71 | 77.84 | 0.75 | 0.86 |
16 | A" | 1550 | 1460 | 5.06 | 16.73 | 0.75 | 0.86 |
17 | A" | 1338 | 1260 | 0.18 | 13.69 | 0.75 | 0.86 |
18 | A" | 1223 | 1153 | 4.75 | 3.56 | 0.75 | 0.86 |
19 | A" | 848 | 799 | 0.01 | 0.04 | 0.75 | 0.86 |
20 | A" | 314 | 296 | 106.52 | 3.97 | 0.75 | 0.86 |
21 | A" | 265 | 250 | 36.34 | 0.75 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.15998 | 0.31607 | 0.27395 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.168 | -0.400 | 0.000 |
C2 | 0.000 | 0.560 | 0.000 |
O3 | -1.189 | -0.229 | 0.000 |
H4 | -1.947 | 0.379 | 0.000 |
H5 | 2.116 | 0.145 | 0.000 |
H6 | 1.128 | -1.037 | 0.886 |
H7 | 1.128 | -1.037 | -0.886 |
H8 | 0.041 | 1.208 | 0.887 |
H9 | 0.041 | 1.208 | -0.887 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5119 | 2.3634 | 3.2105 | 1.0933 | 1.0917 | 1.0917 | 2.1545 | 2.1545 | C2 | 1.5119 | 1.4271 | 1.9550 | 2.1563 | 2.1464 | 2.1464 | 1.0991 | 1.0991 | O3 | 2.3634 | 1.4271 | 0.9712 | 3.3262 | 2.6088 | 2.6088 | 2.0895 | 2.0895 | H4 | 3.2105 | 1.9550 | 0.9712 | 4.0693 | 3.4987 | 3.4987 | 2.3293 | 2.3293 | H5 | 1.0933 | 2.1563 | 3.3262 | 4.0693 | 1.7770 | 1.7770 | 2.4942 | 2.4942 | H6 | 1.0917 | 2.1464 | 2.6088 | 3.4987 | 1.7770 | 1.7713 | 2.4942 | 3.0598 | H7 | 1.0917 | 2.1464 | 2.6088 | 3.4987 | 1.7770 | 1.7713 | 3.0598 | 2.4942 | H8 | 2.1545 | 1.0991 | 2.0895 | 2.3293 | 2.4942 | 2.4942 | 3.0598 | 1.7735 | H9 | 2.1545 | 1.0991 | 2.0895 | 2.3293 | 2.4942 | 3.0598 | 2.4942 | 1.7735 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 107.019 | C1 | C2 | H8 | 110.202 | |
C1 | C2 | H9 | 110.202 | C2 | C1 | H5 | 110.699 | |
C2 | C1 | H6 | 110.003 | C2 | C1 | H7 | 110.003 | |
C2 | O3 | H4 | 107.685 | O3 | C2 | H8 | 110.940 | |
O3 | C2 | H9 | 110.940 | H5 | C1 | H6 | 108.826 | |
H5 | C1 | H7 | 108.826 | H6 | C1 | H7 | 108.435 | |
H8 | C2 | H9 | 107.562 |
Electronic state