Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -257.535746 |
Energy at 298.15K | -257.541343 |
HF Energy | -256.744332 |
Nuclear repulsion energy | 165.614432 |
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' | 3660 | 3452 | 114.41 | |||
2 | A' | 3350 | 3159 | 2.44 | |||
3 | A' | 1505 | 1419 | 8.53 | |||
4 | A' | 1493 | 1408 | 28.14 | |||
5 | A' | 1278 | 1205 | 2.20 | |||
6 | A' | 1203 | 1135 | 1.56 | |||
7 | A' | 1157 | 1091 | 16.65 | |||
8 | A' | 1119 | 1055 | 11.05 | |||
9 | A' | 1093 | 1030 | 30.72 | |||
10 | A' | 1012 | 954 | 3.57 | |||
11 | A' | 969 | 914 | 2.73 | |||
12 | A" | 811 | 765 | 31.87 | |||
13 | A" | 735 | 693 | 15.47 | |||
14 | A" | 698 | 658 | 17.09 | |||
15 | A" | 607 | 572 | 73.22 |
A | B | C |
---|---|---|
0.34733 | 0.34001 | 0.17182 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.725 | -0.937 | 0.000 |
N2 | -1.127 | 0.310 | 0.000 |
N3 | 0.000 | 1.060 | 0.000 |
H4 | -0.064 | 2.071 | 0.000 |
N5 | 0.643 | -1.014 | 0.000 |
C6 | 1.071 | 0.238 | 0.000 |
H7 | 2.099 | 0.569 | 0.000 |
N1 | N2 | N3 | H4 | N5 | C6 | H7 | |
---|---|---|---|---|---|---|---|
N1 | 1.3096 | 2.1235 | 3.0797 | 1.3695 | 2.1458 | 3.1995 | N2 | 1.3096 | 1.3532 | 2.0571 | 2.2098 | 2.1985 | 3.2356 | N3 | 2.1235 | 1.3532 | 1.0140 | 2.1711 | 1.3494 | 2.1554 | H4 | 3.0797 | 2.0571 | 1.0140 | 3.1658 | 2.1560 | 2.6339 | N5 | 1.3695 | 2.2098 | 2.1711 | 3.1658 | 1.3240 | 2.1508 | C6 | 2.1458 | 2.1985 | 1.3494 | 2.1560 | 1.3240 | 1.0796 | H7 | 3.1995 | 3.2356 | 2.1554 | 2.6339 | 2.1508 | 1.0796 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 105.772 | C1 | N2 | H7 | 76.715 | |
C1 | N5 | N4 | 73.841 | N2 | C1 | N5 | 111.127 | |
N2 | C1 | H6 | 74.669 | N2 | N3 | N4 | 120.006 | |
N3 | N2 | H7 | 29.056 | N3 | N4 | N5 | 9.266 | |
N5 | C1 | H6 | 36.458 |
Electronic state