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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -263.590143 |
Energy at 298.15K | -263.595870 |
HF Energy | -262.702250 |
Nuclear repulsion energy | 207.079556 |
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 | 3244 | 3083 | 4.63 | |||
2 | A1 | 3221 | 3060 | 0.42 | |||
3 | A1 | 1605 | 1525 | 5.65 | |||
4 | A1 | 1477 | 1403 | 2.46 | |||
5 | A1 | 1297 | 1232 | 0.00 | |||
6 | A1 | 1168 | 1110 | 0.08 | |||
7 | A1 | 1093 | 1039 | 9.86 | |||
8 | A1 | 997 | 947 | 5.32 | |||
9 | A1 | 671 | 637 | 2.25 | |||
10 | A2 | 949 | 902 | 0.00 | |||
11 | A2 | 926 | 879 | 0.00 | |||
12 | A2 | 676 | 643 | 0.00 | |||
13 | A2 | 349 | 332 | 0.00 | |||
14 | B1 | 951 | 903 | 0.02 | |||
15 | B1 | 757 | 719 | 43.25 | |||
16 | B1 | 366 | 348 | 9.15 | |||
17 | B2 | 3232 | 3071 | 15.25 | |||
18 | B2 | 3215 | 3055 | 4.51 | |||
19 | B2 | 1604 | 1524 | 5.54 | |||
20 | B2 | 1425 | 1354 | 15.87 | |||
21 | B2 | 1303 | 1238 | 2.72 | |||
22 | B2 | 1082 | 1028 | 1.41 | |||
23 | B2 | 1056 | 1004 | 0.98 | |||
24 | B2 | 620 | 589 | 0.02 |
A | B | C |
---|---|---|
0.20776 | 0.19715 | 0.10116 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.694 | 1.185 |
C2 | 0.000 | -0.694 | 1.185 |
C3 | 0.000 | -1.323 | -0.065 |
C4 | 0.000 | 1.323 | -0.065 |
H5 | 0.000 | 1.274 | 2.102 |
H6 | 0.000 | -1.274 | 2.102 |
H7 | 0.000 | -2.406 | -0.154 |
H8 | 0.000 | 2.406 | -0.154 |
N9 | 0.000 | 0.671 | -1.238 |
N10 | 0.000 | -0.671 | -1.238 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | N9 | N10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3883 | 2.3732 | 1.3991 | 1.0852 | 2.1716 | 3.3768 | 2.1730 | 2.4233 | 2.7811 | C2 | 1.3883 | 1.3991 | 2.3732 | 2.1716 | 1.0852 | 2.1730 | 3.3768 | 2.7811 | 2.4233 | C3 | 2.3732 | 1.3991 | 2.6469 | 3.3827 | 2.1674 | 1.0863 | 3.7306 | 2.3138 | 1.3429 | C4 | 1.3991 | 2.3732 | 2.6469 | 2.1674 | 3.3827 | 3.7306 | 1.0863 | 1.3429 | 2.3138 | H5 | 1.0852 | 2.1716 | 3.3827 | 2.1674 | 2.5483 | 4.3165 | 2.5237 | 3.3945 | 3.8654 | H6 | 2.1716 | 1.0852 | 2.1674 | 3.3827 | 2.5483 | 2.5237 | 4.3165 | 3.8654 | 3.3945 | H7 | 3.3768 | 2.1730 | 1.0863 | 3.7306 | 4.3165 | 2.5237 | 4.8122 | 3.2624 | 2.0466 | H8 | 2.1730 | 3.3768 | 3.7306 | 1.0863 | 2.5237 | 4.3165 | 4.8122 | 2.0466 | 3.2624 | N9 | 2.4233 | 2.7811 | 2.3138 | 1.3429 | 3.3945 | 3.8654 | 3.2624 | 2.0466 | 1.3414 | N10 | 2.7811 | 2.4233 | 1.3429 | 2.3138 | 3.8654 | 3.3945 | 2.0466 | 3.2624 | 1.3414 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 116.729 | C1 | C2 | H6 | 122.306 | |
C1 | C4 | H8 | 121.416 | C1 | C4 | N9 | 124.188 | |
C2 | C1 | C4 | 116.729 | C2 | C1 | H5 | 122.306 | |
C2 | C3 | H7 | 121.416 | C2 | C3 | N10 | 124.188 | |
C3 | C2 | H6 | 120.966 | C3 | N10 | N9 | 119.083 | |
C4 | C1 | H5 | 120.966 | C4 | N9 | N10 | 119.083 | |
H7 | C3 | N10 | 114.396 | H8 | C4 | N9 | 114.396 |