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 | -247.748374 |
Energy at 298.15K | -247.756712 |
HF Energy | -246.988907 |
Nuclear repulsion energy | 181.378637 |
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' | 3218 | 3045 | 0.63 | |||
2 | A' | 3172 | 3003 | 17.41 | |||
3 | A' | 3069 | 2905 | 45.75 | |||
4 | A' | 3061 | 2898 | 42.70 | |||
5 | A' | 3027 | 2865 | 80.60 | |||
6 | A' | 1851 | 1752 | 458.44 | |||
7 | A' | 1592 | 1506 | 29.30 | |||
8 | A' | 1559 | 1476 | 13.57 | |||
9 | A' | 1521 | 1440 | 4.57 | |||
10 | A' | 1497 | 1417 | 72.22 | |||
11 | A' | 1483 | 1403 | 6.69 | |||
12 | A' | 1469 | 1390 | 64.13 | |||
13 | A' | 1337 | 1266 | 40.85 | |||
14 | A' | 1134 | 1073 | 121.72 | |||
15 | A' | 1114 | 1055 | 2.63 | |||
16 | A' | 906 | 858 | 2.93 | |||
17 | A' | 677 | 641 | 7.57 | |||
18 | A' | 403 | 381 | 1.35 | |||
19 | A' | 334 | 316 | 12.11 | |||
20 | A" | 3129 | 2961 | 17.76 | |||
21 | A" | 3122 | 2955 | 47.05 | |||
22 | A" | 1550 | 1467 | 15.26 | |||
23 | A" | 1528 | 1447 | 3.68 | |||
24 | A" | 1207 | 1143 | 3.65 | |||
25 | A" | 1159 | 1097 | 0.02 | |||
26 | A" | 1048 | 992 | 0.81 | |||
27 | A" | 331 | 313 | 21.87 | |||
28 | A" | 229 | 216 | 2.77 | |||
29 | A" | 163 | 154 | 0.53 | |||
30 | A" | 79 | 75 | 0.03 |
A | B | C |
---|---|---|
0.29812 | 0.13932 | 0.09851 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.702 | -0.824 | 0.000 |
O2 | 0.221 | -1.944 | 0.000 |
N3 | 0.000 | 0.345 | 0.000 |
C4 | -1.454 | 0.335 | 0.000 |
C5 | 0.654 | 1.636 | 0.000 |
H6 | 1.797 | -0.652 | 0.000 |
H7 | -1.780 | -0.706 | 0.000 |
H8 | -1.846 | 0.839 | 0.893 |
H9 | -1.846 | 0.839 | -0.893 |
H10 | 1.740 | 1.496 | 0.000 |
H11 | 0.378 | 2.218 | -0.891 |
H12 | 0.378 | 2.218 | 0.891 |
C1 | O2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2185 | 1.3632 | 2.4477 | 2.4608 | 1.1085 | 2.4847 | 3.1710 | 3.1710 | 2.5416 | 3.1861 | 3.1861 | O2 | 1.2185 | 2.2992 | 2.8284 | 3.6063 | 2.0371 | 2.3535 | 3.5800 | 3.5800 | 3.7600 | 4.2588 | 4.2588 | N3 | 1.3632 | 2.2992 | 1.4543 | 1.4479 | 2.0550 | 2.0671 | 2.1098 | 2.1098 | 2.0860 | 2.1084 | 2.1084 | C4 | 2.4477 | 2.8284 | 1.4543 | 2.4779 | 3.3978 | 1.0905 | 1.0980 | 1.0980 | 3.3983 | 2.7744 | 2.7744 | C5 | 2.4608 | 3.6063 | 1.4479 | 2.4779 | 2.5581 | 3.3783 | 2.7726 | 2.7726 | 1.0943 | 1.0992 | 1.0992 | H6 | 1.1085 | 2.0371 | 2.0550 | 3.3978 | 2.5581 | 3.5775 | 4.0367 | 4.0367 | 2.1492 | 3.3234 | 3.3234 | H7 | 2.4847 | 2.3535 | 2.0671 | 1.0905 | 3.3783 | 3.5775 | 1.7856 | 1.7856 | 4.1517 | 3.7417 | 3.7417 | H8 | 3.1710 | 3.5800 | 2.1098 | 1.0980 | 2.7726 | 4.0367 | 1.7856 | 1.7866 | 3.7535 | 3.1677 | 2.6173 | H9 | 3.1710 | 3.5800 | 2.1098 | 1.0980 | 2.7726 | 4.0367 | 1.7856 | 1.7866 | 3.7535 | 2.6173 | 3.1677 | H10 | 2.5416 | 3.7600 | 2.0860 | 3.3983 | 1.0943 | 2.1492 | 4.1517 | 3.7535 | 3.7535 | 1.7799 | 1.7799 | H11 | 3.1861 | 4.2588 | 2.1084 | 2.7744 | 1.0992 | 3.3234 | 3.7417 | 3.1677 | 2.6173 | 1.7799 | 1.7820 | H12 | 3.1861 | 4.2588 | 2.1084 | 2.7744 | 1.0992 | 3.3234 | 3.7417 | 2.6173 | 3.1677 | 1.7799 | 1.7820 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C4 | 120.590 | C1 | N3 | C5 | 122.156 | |
O2 | C1 | N3 | 125.803 | O2 | C1 | H6 | 122.121 | |
N3 | C1 | H6 | 112.076 | N3 | C4 | H7 | 107.779 | |
N3 | C4 | H8 | 110.729 | N3 | C4 | H9 | 110.729 | |
N3 | C5 | H10 | 109.497 | N3 | C5 | H11 | 111.002 | |
N3 | C5 | H12 | 111.002 | C4 | N3 | C5 | 117.254 | |
H7 | C4 | H8 | 109.346 | H7 | C4 | H9 | 109.346 | |
H8 | C4 | H9 | 108.887 | H10 | C5 | H11 | 108.475 | |
H10 | C5 | H12 | 108.475 | H11 | C5 | H12 | 108.315 |