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 | -222.989583 |
Energy at 298.15K | -222.995204 |
HF Energy | -222.882996 |
Nuclear repulsion energy | 158.976620 |
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' | 3817 | 3817 | 56.66 | |||
2 | A' | 3567 | 3567 | 9.56 | |||
3 | A' | 3535 | 3535 | 13.75 | |||
4 | A' | 3534 | 3534 | 16.82 | |||
5 | A' | 1637 | 1637 | 13.60 | |||
6 | A' | 1589 | 1589 | 9.02 | |||
7 | A' | 1535 | 1535 | 11.35 | |||
8 | A' | 1414 | 1414 | 13.67 | |||
9 | A' | 1296 | 1296 | 0.34 | |||
10 | A' | 1195 | 1195 | 4.13 | |||
11 | A' | 1168 | 1168 | 12.42 | |||
12 | A' | 1136 | 1136 | 8.41 | |||
13 | A' | 1102 | 1102 | 6.04 | |||
14 | A' | 953 | 953 | 1.13 | |||
15 | A' | 918 | 918 | 3.48 | |||
16 | A" | 913 | 913 | 0.73 | |||
17 | A" | 819 | 819 | 15.83 | |||
18 | A" | 785 | 785 | 9.23 | |||
19 | A" | 660 | 660 | 0.31 | |||
20 | A" | 646 | 646 | 11.07 | |||
21 | A" | 451 | 451 | 84.97 |
A | B | C |
---|---|---|
0.31085 | 0.29534 | 0.15145 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.134 | 0.000 |
C2 | -1.119 | 0.283 | 0.000 |
C3 | 1.143 | 0.307 | 0.000 |
N4 | -0.770 | -1.033 | 0.000 |
C5 | 0.665 | -0.988 | 0.000 |
H6 | -0.006 | 2.176 | 0.000 |
H7 | -2.140 | 0.681 | 0.000 |
H8 | 2.152 | 0.727 | 0.000 |
H9 | 1.250 | -1.911 | 0.000 |
N1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.4055 | 1.4111 | 2.2999 | 2.2236 | 1.0419 | 2.1874 | 2.1900 | 3.2923 | C2 | 1.4055 | 2.2619 | 1.3613 | 2.1898 | 2.1958 | 1.0962 | 3.3004 | 3.2291 | C3 | 1.4111 | 2.2619 | 2.3359 | 1.3802 | 2.1940 | 3.3044 | 1.0928 | 2.2211 | N4 | 2.2999 | 1.3613 | 2.3359 | 1.4359 | 3.2988 | 2.1941 | 3.4114 | 2.2032 | C5 | 2.2236 | 2.1898 | 1.3802 | 1.4359 | 3.2340 | 3.2637 | 2.2699 | 1.0937 | H6 | 1.0419 | 2.1958 | 2.1940 | 3.2988 | 3.2340 | 2.6057 | 2.5988 | 4.2762 | H7 | 2.1874 | 1.0962 | 3.3044 | 2.1941 | 3.2637 | 2.6057 | 4.2921 | 4.2679 | H8 | 2.1900 | 3.3004 | 1.0928 | 3.4114 | 2.2699 | 2.5988 | 4.2921 | 2.7887 | H9 | 3.2923 | 3.2291 | 2.2211 | 2.2032 | 1.0937 | 4.2762 | 4.2679 | 2.7887 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N4 | 112.444 | N1 | C2 | H7 | 121.440 | |
N1 | C3 | C5 | 105.612 | N1 | C3 | H8 | 121.484 | |
C2 | N1 | C3 | 106.843 | C2 | N1 | H6 | 126.951 | |
C2 | N4 | C5 | 103.017 | C3 | N1 | H6 | 126.206 | |
C3 | C5 | N4 | 112.083 | C3 | C5 | H9 | 127.365 | |
N4 | C2 | H7 | 126.116 | N4 | C5 | H9 | 120.552 | |
C5 | C3 | H8 | 132.904 |