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 | -134.746696 |
Energy at 298.15K | -134.754923 |
HF Energy | -134.254917 |
Nuclear repulsion energy | 84.304712 |
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' | 3616 | 3397 | 1.06 | |||
2 | A' | 3225 | 3029 | 32.70 | |||
3 | A' | 3167 | 2974 | 50.56 | |||
4 | A' | 3048 | 2862 | 135.35 | |||
5 | A' | 1567 | 1472 | 2.52 | |||
6 | A' | 1546 | 1452 | 10.72 | |||
7 | A' | 1512 | 1420 | 0.85 | |||
8 | A' | 1300 | 1221 | 0.67 | |||
9 | A' | 1221 | 1147 | 10.21 | |||
10 | A' | 969 | 910 | 3.68 | |||
11 | A' | 815 | 765 | 130.00 | |||
12 | A' | 395 | 371 | 5.42 | |||
13 | A' | 281 | 264 | 2.90 | |||
14 | A" | 3225 | 3029 | 18.27 | |||
15 | A" | 3170 | 2977 | 17.65 | |||
16 | A" | 3047 | 2862 | 53.89 | |||
17 | A" | 1561 | 1466 | 12.46 | |||
18 | A" | 1533 | 1440 | 4.23 | |||
19 | A" | 1511 | 1419 | 10.00 | |||
20 | A" | 1482 | 1391 | 0.16 | |||
21 | A" | 1213 | 1139 | 30.47 | |||
22 | A" | 1132 | 1063 | 0.30 | |||
23 | A" | 1054 | 990 | 8.19 | |||
24 | A" | 236 | 221 | 0.15 |
A | B | C |
---|---|---|
1.15236 | 0.31317 | 0.27591 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.027 | 0.587 | 0.000 |
H2 | -0.783 | 1.196 | 0.000 |
C3 | 0.027 | -0.225 | 1.209 |
C4 | 0.027 | -0.225 | -1.209 |
H5 | -0.800 | -0.946 | 1.255 |
H6 | -0.800 | -0.946 | -1.255 |
H7 | 0.961 | -0.783 | 1.256 |
H8 | 0.961 | -0.783 | -1.256 |
H9 | -0.025 | 0.422 | 2.082 |
H10 | -0.025 | 0.422 | -2.082 |
N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0132 | 1.4560 | 1.4560 | 2.1470 | 2.1470 | 2.0801 | 2.0801 | 2.0891 | 2.0891 | H2 | 1.0132 | 2.0336 | 2.0336 | 2.4830 | 2.4830 | 2.9214 | 2.9214 | 2.3468 | 2.3468 | C3 | 1.4560 | 2.0336 | 2.4173 | 1.0983 | 2.6968 | 1.0891 | 2.6942 | 1.0876 | 3.3537 | C4 | 1.4560 | 2.0336 | 2.4173 | 2.6968 | 1.0983 | 2.6942 | 1.0891 | 3.3537 | 1.0876 | H5 | 2.1470 | 2.4830 | 1.0983 | 2.6968 | 2.5097 | 1.7684 | 3.0712 | 1.7761 | 3.6884 | H6 | 2.1470 | 2.4830 | 2.6968 | 1.0983 | 2.5097 | 3.0712 | 1.7684 | 3.6884 | 1.7761 | H7 | 2.0801 | 2.9214 | 1.0891 | 2.6942 | 1.7684 | 3.0712 | 2.5122 | 1.7621 | 3.6830 | H8 | 2.0801 | 2.9214 | 2.6942 | 1.0891 | 3.0712 | 1.7684 | 2.5122 | 3.6830 | 1.7621 | H9 | 2.0891 | 2.3468 | 1.0876 | 3.3537 | 1.7761 | 3.6884 | 1.7621 | 3.6830 | 4.1636 | H10 | 2.0891 | 2.3468 | 3.3537 | 1.0876 | 3.6884 | 1.7761 | 3.6830 | 1.7621 | 4.1636 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | H5 | 113.657 | N1 | C3 | H7 | 108.774 | |
N1 | C3 | H9 | 109.577 | N1 | C4 | H6 | 113.657 | |
N1 | C4 | H8 | 108.774 | N1 | C4 | H10 | 109.577 | |
H2 | N1 | C3 | 109.585 | H2 | N1 | C4 | 109.585 | |
C3 | N1 | C4 | 112.216 | H5 | C3 | H7 | 107.890 | |
H5 | C3 | H9 | 108.686 | H6 | C4 | H8 | 107.890 | |
H6 | C4 | H10 | 108.686 | H7 | C3 | H9 | 108.105 | |
H8 | C4 | H10 | 108.105 |
Electronic state