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 | -225.780065 |
Energy at 298.15K | -225.786111 |
HF Energy | -224.895322 |
Nuclear repulsion energy | 163.796396 |
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' | 3737 | 3489 | 78.20 | |||
2 | A' | 3319 | 3099 | 1.14 | |||
3 | A' | 3291 | 3073 | 0.19 | |||
4 | A' | 3289 | 3071 | 4.37 | |||
5 | A' | 1602 | 1496 | 11.79 | |||
6 | A' | 1550 | 1448 | 20.78 | |||
7 | A' | 1489 | 1390 | 19.00 | |||
8 | A' | 1401 | 1309 | 6.84 | |||
9 | A' | 1310 | 1223 | 0.55 | |||
10 | A' | 1182 | 1104 | 7.86 | |||
11 | A' | 1171 | 1093 | 1.22 | |||
12 | A' | 1120 | 1046 | 13.81 | |||
13 | A' | 1098 | 1025 | 37.63 | |||
14 | A' | 956 | 892 | 1.55 | |||
15 | A' | 920 | 859 | 6.84 | |||
16 | A" | 899 | 840 | 2.05 | |||
17 | A" | 861 | 804 | 30.11 | |||
18 | A" | 762 | 712 | 41.67 | |||
19 | A" | 691 | 645 | 4.85 | |||
20 | A" | 655 | 612 | 9.86 | |||
21 | A" | 521 | 487 | 93.26 |
A | B | C |
---|---|---|
0.32790 | 0.31556 | 0.16080 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.103 | 0.000 |
C2 | -1.083 | 0.281 | 0.000 |
C3 | 1.115 | 0.297 | 0.000 |
N4 | -0.744 | -0.980 | 0.000 |
C5 | 0.635 | -0.981 | 0.000 |
H6 | -0.013 | 2.104 | 0.000 |
H7 | -2.090 | 0.661 | 0.000 |
H8 | 2.112 | 0.696 | 0.000 |
H9 | 1.196 | -1.899 | 0.000 |
N1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.3598 | 1.3758 | 2.2126 | 2.1792 | 1.0009 | 2.1364 | 2.1509 | 3.2314 | C2 | 1.3598 | 2.1976 | 1.3056 | 2.1313 | 2.1142 | 1.0767 | 3.2215 | 3.1528 | C3 | 1.3758 | 2.1976 | 2.2557 | 1.3656 | 2.1299 | 3.2255 | 1.0739 | 2.1975 | N4 | 2.2126 | 1.3056 | 2.2557 | 1.3791 | 3.1701 | 2.1224 | 3.3118 | 2.1461 | C5 | 2.1792 | 2.1313 | 1.3656 | 1.3791 | 3.1527 | 3.1815 | 2.2350 | 1.0752 | H6 | 1.0009 | 2.1142 | 2.1299 | 3.1701 | 3.1527 | 2.5296 | 2.5489 | 4.1813 | H7 | 2.1364 | 1.0767 | 3.2255 | 2.1224 | 3.1815 | 2.5296 | 4.2022 | 4.1648 | H8 | 2.1509 | 3.2215 | 1.0739 | 3.3118 | 2.2350 | 2.5489 | 4.2022 | 2.7519 | H9 | 3.2314 | 3.1528 | 2.1975 | 2.1461 | 1.0752 | 4.1813 | 4.1648 | 2.7519 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N4 | 112.207 | N1 | C2 | H7 | 122.096 | |
N1 | C3 | C5 | 105.295 | N1 | C3 | H8 | 122.328 | |
C2 | N1 | C3 | 106.898 | C2 | N1 | H6 | 126.507 | |
C2 | N4 | C5 | 105.063 | C3 | N1 | H6 | 126.595 | |
C3 | C5 | N4 | 110.538 | C3 | C5 | H9 | 128.003 | |
N4 | C2 | H7 | 125.697 | N4 | C5 | H9 | 121.459 | |
C5 | C3 | H8 | 132.377 |