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 | -225.552517 |
Energy at 298.15K | -225.558454 |
HF Energy | -224.821313 |
Nuclear repulsion energy | 162.974520 |
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' | 3740 | 3740 | ||||
2 | A' | 3368 | 3368 | ||||
3 | A' | 3342 | 3342 | ||||
4 | A' | 3338 | 3338 | ||||
5 | A' | 1574 | 1574 | ||||
6 | A' | 1542 | 1542 | ||||
7 | A' | 1503 | 1503 | ||||
8 | A' | 1404 | 1404 | ||||
9 | A' | 1304 | 1304 | ||||
10 | A' | 1200 | 1200 | ||||
11 | A' | 1176 | 1176 | ||||
12 | A' | 1129 | 1129 | ||||
13 | A' | 1105 | 1105 | ||||
14 | A' | 942 | 942 | ||||
15 | A' | 902 | 902 | ||||
16 | A" | 828 | 828 | ||||
17 | A" | 777 | 777 | ||||
18 | A" | 700 | 700 | ||||
19 | A" | 684 | 684 | ||||
20 | A" | 638 | 638 | ||||
21 | A" | 528 | 528 |
A | B | C |
---|---|---|
0.32583 | 0.31120 | 0.15918 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.104 | 0.000 |
C2 | -1.091 | 0.283 | 0.000 |
C3 | 1.120 | 0.307 | 0.000 |
N4 | -0.741 | -0.994 | 0.000 |
C5 | 0.635 | -0.983 | 0.000 |
H6 | -0.012 | 2.111 | 0.000 |
H7 | -2.099 | 0.664 | 0.000 |
H8 | 2.115 | 0.713 | 0.000 |
H9 | 1.203 | -1.898 | 0.000 |
N1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.3656 | 1.3747 | 2.2256 | 2.1818 | 1.0067 | 2.1448 | 2.1510 | 3.2343 | C2 | 1.3656 | 2.2112 | 1.3248 | 2.1412 | 2.1226 | 1.0771 | 3.2352 | 3.1657 | C3 | 1.3747 | 2.2112 | 2.2705 | 1.3777 | 2.1297 | 3.2385 | 1.0752 | 2.2063 | N4 | 2.2256 | 1.3248 | 2.2705 | 1.3765 | 3.1897 | 2.1431 | 3.3277 | 2.1438 | C5 | 2.1818 | 2.1412 | 1.3777 | 1.3765 | 3.1609 | 3.1919 | 2.2509 | 1.0768 | H6 | 1.0067 | 2.1226 | 2.1297 | 3.1897 | 3.1609 | 2.5399 | 2.5453 | 4.1889 | H7 | 2.1448 | 1.0771 | 3.2385 | 2.1431 | 3.1919 | 2.5399 | 4.2145 | 4.1791 | H8 | 2.1510 | 3.2352 | 1.0752 | 3.3277 | 2.2509 | 2.5453 | 4.2145 | 2.7659 | H9 | 3.2343 | 3.1657 | 2.2063 | 2.1438 | 1.0768 | 4.1889 | 4.1791 | 2.7659 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N4 | 111.622 | N1 | C2 | H7 | 122.369 | |
N1 | C3 | C5 | 104.875 | N1 | C3 | H8 | 122.332 | |
C2 | N1 | C3 | 107.587 | C2 | N1 | H6 | 126.276 | |
C2 | N4 | C5 | 104.858 | C3 | N1 | H6 | 126.137 | |
C3 | C5 | N4 | 111.058 | C3 | C5 | H9 | 127.603 | |
N4 | C2 | H7 | 126.009 | N4 | C5 | H9 | 121.338 | |
C5 | C3 | H8 | 132.792 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.639 | |||
2 | C | 0.318 | |||
3 | C | 0.032 | |||
4 | N | -0.531 | |||
5 | C | 0.010 | |||
6 | H | 0.325 | |||
7 | H | 0.166 | |||
8 | H | 0.170 | |||
9 | H | 0.148 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 79.912 |
---|---|
(<r2>)1/2 | 8.939 |