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 | -257.653190 |
Energy at 298.15K | -257.658747 |
HF Energy | -256.830512 |
Nuclear repulsion energy | 167.444040 |
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' | 3756 | 3512 | 122.25 | |||
2 | A' | 3364 | 3146 | 1.70 | |||
3 | A' | 1570 | 1469 | 19.77 | |||
4 | A' | 1525 | 1426 | 17.10 | |||
5 | A' | 1351 | 1263 | 18.82 | |||
6 | A' | 1318 | 1233 | 0.51 | |||
7 | A' | 1181 | 1105 | 14.00 | |||
8 | A' | 1122 | 1049 | 23.25 | |||
9 | A' | 1091 | 1020 | 25.18 | |||
10 | A' | 1031 | 964 | 1.01 | |||
11 | A' | 995 | 931 | 1.68 | |||
12 | A" | 836 | 782 | 30.52 | |||
13 | A" | 725 | 678 | 9.99 | |||
14 | A" | 687 | 643 | 12.36 | |||
15 | A" | 474 | 444 | 72.46 |
A | B | C |
---|---|---|
0.35447 | 0.34778 | 0.17555 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.063 | 0.231 | 0.000 |
N2 | 0.000 | 1.051 | 0.000 |
N3 | -1.113 | 0.302 | 0.000 |
N4 | -0.724 | -0.920 | 0.000 |
N5 | 0.636 | -1.003 | 0.000 |
H6 | 2.086 | 0.554 | 0.000 |
H7 | -0.060 | 2.052 | 0.000 |
C1 | N2 | N3 | N4 | N5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3423 | 2.1776 | 2.1260 | 1.3064 | 1.0729 | 2.1390 | N2 | 1.3423 | 1.3414 | 2.0995 | 2.1499 | 2.1446 | 1.0030 | N3 | 2.1776 | 1.3414 | 1.2828 | 2.1823 | 3.2095 | 2.0423 | N4 | 2.1260 | 2.0995 | 1.2828 | 1.3621 | 3.1736 | 3.0453 | N5 | 1.3064 | 2.1499 | 2.1823 | 1.3621 | 2.1284 | 3.1331 | H6 | 1.0729 | 2.1446 | 3.2095 | 3.1736 | 2.1284 | 2.6169 | H7 | 2.1390 | 1.0030 | 2.0423 | 3.0453 | 3.1331 | 2.6169 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 108.468 | C1 | N2 | H7 | 131.031 | |
C1 | N5 | N4 | 105.613 | N2 | C1 | N5 | 108.510 | |
N2 | C1 | H6 | 124.863 | N2 | N3 | N4 | 106.251 | |
N3 | N2 | H7 | 120.501 | N3 | N4 | N5 | 111.158 | |
N5 | C1 | H6 | 126.627 |