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 | -134.716508 |
Energy at 298.15K | -134.724728 |
HF Energy | -134.237130 |
Nuclear repulsion energy | 83.816639 |
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' | 3478 | 3346 | ||||
2 | A' | 3133 | 3014 | ||||
3 | A' | 3085 | 2968 | ||||
4 | A' | 2974 | 2861 | ||||
5 | A' | 1558 | 1499 | ||||
6 | A' | 1540 | 1482 | ||||
7 | A' | 1505 | 1448 | ||||
8 | A' | 1296 | 1247 | ||||
9 | A' | 1218 | 1172 | ||||
10 | A' | 963 | 926 | ||||
11 | A' | 835 | 803 | ||||
12 | A' | 398 | 383 | ||||
13 | A' | 283 | 272 | ||||
14 | A" | 3132 | 3013 | ||||
15 | A" | 3084 | 2968 | ||||
16 | A" | 2970 | 2858 | ||||
17 | A" | 1553 | 1494 | ||||
18 | A" | 1526 | 1468 | ||||
19 | A" | 1515 | 1458 | ||||
20 | A" | 1475 | 1419 | ||||
21 | A" | 1194 | 1148 | ||||
22 | A" | 1114 | 1072 | ||||
23 | A" | 1045 | 1005 | ||||
24 | A" | 239 | 230 |
A | B | C |
---|---|---|
1.12869 | 0.31134 | 0.27406 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.028 | 0.598 | 0.000 |
H2 | -0.818 | 1.171 | 0.000 |
C3 | 0.028 | -0.226 | 1.210 |
C4 | 0.028 | -0.226 | -1.210 |
H5 | 0.979 | -0.773 | 1.267 |
H6 | 0.979 | -0.773 | -1.267 |
H7 | -0.043 | 0.421 | 2.093 |
H8 | -0.793 | -0.969 | 1.250 |
H9 | -0.043 | 0.421 | -2.093 |
H10 | -0.793 | -0.969 | -1.250 |
N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0222 | 1.4644 | 1.4644 | 2.0957 | 2.0957 | 2.1016 | 2.1667 | 2.1016 | 2.1667 | H2 | 1.0222 | 2.0333 | 2.0333 | 2.9357 | 2.9357 | 2.3546 | 2.4790 | 2.3546 | 2.4790 | C3 | 1.4644 | 2.0333 | 2.4201 | 1.0985 | 2.7094 | 1.0972 | 1.1079 | 3.3666 | 2.6981 | C4 | 1.4644 | 2.0333 | 2.4201 | 2.7094 | 1.0985 | 3.3666 | 2.6981 | 1.0972 | 1.1079 | H5 | 2.0957 | 2.9357 | 1.0985 | 2.7094 | 2.5346 | 1.7758 | 1.7827 | 3.7099 | 3.0849 | H6 | 2.0957 | 2.9357 | 2.7094 | 1.0985 | 2.5346 | 3.7099 | 3.0849 | 1.7758 | 1.7827 | H7 | 2.1016 | 2.3546 | 1.0972 | 3.3666 | 1.7758 | 3.7099 | 1.7902 | 4.1859 | 3.6977 | H8 | 2.1667 | 2.4790 | 1.1079 | 2.6981 | 1.7827 | 3.0849 | 1.7902 | 3.6977 | 2.5009 | H9 | 2.1016 | 2.3546 | 3.3666 | 1.0972 | 3.7099 | 1.7758 | 4.1859 | 3.6977 | 1.7902 | H10 | 2.1667 | 2.4790 | 2.6981 | 1.1079 | 3.0849 | 1.7827 | 3.6977 | 2.5009 | 1.7902 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | H5 | 108.878 | N1 | C3 | H7 | 109.425 | |
N1 | C3 | H9 | 23.213 | N1 | C4 | H6 | 108.878 | |
N1 | C4 | H8 | 53.235 | N1 | C4 | H10 | 114.059 | |
H2 | N1 | C3 | 108.401 | H2 | N1 | C4 | 108.401 | |
C3 | N1 | C4 | 111.450 | H5 | C3 | H7 | 107.948 | |
H5 | C3 | H9 | 99.511 | H6 | C4 | H8 | 100.010 | |
H6 | C4 | H10 | 107.797 | H7 | C3 | H9 | 132.422 | |
H8 | C4 | H10 | 67.863 |
Electronic state