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 | 2A2 |
hartrees | |
---|---|
Energy at 0K | -194.226484 |
Energy at 298.15K | -194.233785 |
HF Energy | -193.446725 |
Nuclear repulsion energy | 163.940137 |
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 | 3283 | 3123 | 6.22 | |||
2 | A1 | 3247 | 3089 | 2.79 | |||
3 | A1 | 3079 | 2930 | 31.89 | |||
4 | A1 | 1536 | 1461 | 0.32 | |||
5 | A1 | 1500 | 1427 | 4.97 | |||
6 | A1 | 1285 | 1223 | 0.09 | |||
7 | A1 | 1142 | 1087 | 2.01 | |||
8 | A1 | 1053 | 1002 | 0.04 | |||
9 | A1 | 934 | 888 | 1.12 | |||
10 | A1 | 821 | 781 | 0.01 | |||
11 | A2 | 3102 | 2951 | 0.00 | |||
12 | A2 | 1237 | 1177 | 0.00 | |||
13 | A2 | 1006 | 957 | 0.00 | |||
14 | A2 | 693 | 659 | 0.00 | |||
15 | A2 | 87 | 82 | 0.00 | |||
16 | B1 | 3121 | 2970 | 23.75 | |||
17 | B1 | 1159 | 1103 | 4.25 | |||
18 | B1 | 1025 | 975 | 3.87 | |||
19 | B1 | 821 | 781 | 6.64 | |||
20 | B1 | 639 | 608 | 73.60 | |||
21 | B1 | 465 | 443 | 2.84 | |||
22 | B2 | 3270 | 3111 | 6.94 | |||
23 | B2 | 3068 | 2920 | 23.70 | |||
24 | B2 | 1475 | 1404 | 1.48 | |||
25 | B2 | 1392 | 1325 | 10.74 | |||
26 | B2 | 1318 | 1254 | 0.47 | |||
27 | B2 | 1294 | 1231 | 4.17 | |||
28 | B2 | 1059 | 1007 | 0.25 | |||
29 | B2 | 911 | 867 | 22.14 | |||
30 | B2 | 726 | 691 | 0.13 |
A | B | C |
---|---|---|
0.26613 | 0.25400 | 0.13645 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.158 |
C2 | 0.000 | 1.301 | 0.570 |
C3 | 0.000 | -1.301 | 0.570 |
C4 | 0.000 | 0.810 | -1.004 |
C5 | 0.000 | -0.810 | -1.004 |
H6 | 0.000 | 0.000 | 2.573 |
H7 | 0.000 | 2.322 | 0.912 |
H8 | 0.000 | -2.322 | 0.912 |
H9 | 0.890 | 1.147 | -1.533 |
H10 | -0.890 | 1.147 | -1.533 |
H11 | 0.890 | -1.147 | -1.533 |
H12 | -0.890 | -1.147 | -1.533 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4282 | 1.4282 | 2.3094 | 2.3094 | 1.4142 | 2.3353 | 2.3353 | 3.0582 | 3.0582 | 3.0582 | 3.0582 | C2 | 1.4282 | 2.6026 | 1.6493 | 2.6334 | 2.3884 | 1.0766 | 3.6396 | 2.2886 | 2.2886 | 3.3482 | 3.3482 | C3 | 1.4282 | 2.6026 | 2.6334 | 1.6493 | 2.3884 | 3.6396 | 1.0766 | 3.3482 | 3.3482 | 2.2886 | 2.2886 | C4 | 2.3094 | 1.6493 | 2.6334 | 1.6194 | 3.6675 | 2.4410 | 3.6715 | 1.0886 | 1.0886 | 2.2139 | 2.2139 | C5 | 2.3094 | 2.6334 | 1.6493 | 1.6194 | 3.6675 | 3.6715 | 2.4410 | 2.2139 | 2.2139 | 1.0886 | 1.0886 | H6 | 1.4142 | 2.3884 | 2.3884 | 3.6675 | 3.6675 | 2.8551 | 2.8551 | 4.3549 | 4.3549 | 4.3549 | 4.3549 | H7 | 2.3353 | 1.0766 | 3.6396 | 2.4410 | 3.6715 | 2.8551 | 4.6444 | 2.8545 | 2.8545 | 4.3366 | 4.3366 | H8 | 2.3353 | 3.6396 | 1.0766 | 3.6715 | 2.4410 | 2.8551 | 4.6444 | 4.3366 | 4.3366 | 2.8545 | 2.8545 | H9 | 3.0582 | 2.2886 | 3.3482 | 1.0886 | 2.2139 | 4.3549 | 2.8545 | 4.3366 | 1.7793 | 2.2949 | 2.9039 | H10 | 3.0582 | 2.2886 | 3.3482 | 1.0886 | 2.2139 | 4.3549 | 2.8545 | 4.3366 | 1.7793 | 2.9039 | 2.2949 | H11 | 3.0582 | 3.3482 | 2.2886 | 2.2139 | 1.0886 | 4.3549 | 4.3366 | 2.8545 | 2.2949 | 2.9039 | 1.7793 | H12 | 3.0582 | 3.3482 | 2.2886 | 2.2139 | 1.0886 | 4.3549 | 4.3366 | 2.8545 | 2.9039 | 2.2949 | 1.7793 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 96.992 | C1 | C2 | H7 | 137.162 | |
C1 | C3 | C5 | 96.992 | C1 | C3 | H8 | 137.162 | |
C2 | C1 | C3 | 131.331 | C2 | C1 | H6 | 114.335 | |
C2 | C4 | C5 | 107.343 | C2 | C4 | H9 | 111.784 | |
C2 | C4 | H10 | 111.784 | C3 | C1 | H6 | 114.335 | |
C3 | C5 | C4 | 107.343 | C3 | C5 | H11 | 111.784 | |
C3 | C5 | H12 | 111.784 | C4 | C2 | H7 | 125.846 | |
C4 | C5 | H11 | 108.074 | C4 | C5 | H12 | 108.074 | |
C5 | C3 | H8 | 125.846 | C5 | C4 | H9 | 108.074 | |
C5 | C4 | H10 | 108.074 | H9 | C4 | H10 | 109.618 | |
H11 | C5 | H12 | 109.618 |