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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -210.046072 |
Energy at 298.15K | |
HF Energy | -209.778632 |
Nuclear repulsion energy | 161.157654 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3692 | 3692 | 71.95 | |||
2 | A1 | 3297 | 3297 | 0.04 | |||
3 | A1 | 3276 | 3276 | 2.65 | |||
4 | A1 | 1510 | 1510 | 9.09 | |||
5 | A1 | 1427 | 1427 | 4.49 | |||
6 | A1 | 1175 | 1175 | 1.86 | |||
7 | A1 | 1103 | 1103 | 8.36 | |||
8 | A1 | 1042 | 1042 | 33.05 | |||
9 | A1 | 905 | 905 | 0.34 | |||
10 | A2 | 772 | 772 | 0.00 | |||
11 | A2 | 642 | 642 | 0.00 | |||
12 | A2 | 541 | 541 | 0.00 | |||
13 | B1 | 780 | 780 | 7.51 | |||
14 | B1 | 702 | 702 | 173.53 | |||
15 | B1 | 624 | 624 | 0.52 | |||
16 | B1 | 391 | 391 | 60.85 | |||
17 | B2 | 3291 | 3291 | 2.28 | |||
18 | B2 | 3266 | 3266 | 2.52 | |||
19 | B2 | 1580 | 1580 | 3.21 | |||
20 | B2 | 1460 | 1460 | 8.52 | |||
21 | B2 | 1325 | 1325 | 0.86 | |||
22 | B2 | 1171 | 1171 | 1.98 | |||
23 | B2 | 1076 | 1076 | 28.31 | |||
24 | B2 | 884 | 884 | 1.66 |
A | B | C |
---|---|---|
0.30618 | 0.30195 | 0.15203 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.120 |
H2 | 0.000 | 0.000 | 2.124 |
C3 | 0.000 | 1.123 | 0.331 |
C4 | 0.000 | -1.123 | 0.331 |
C5 | 0.000 | 0.711 | -0.981 |
C6 | 0.000 | -0.711 | -0.981 |
H7 | 0.000 | 2.108 | 0.763 |
H8 | 0.000 | -2.108 | 0.763 |
H9 | 0.000 | 1.356 | -1.842 |
H10 | 0.000 | -1.356 | -1.842 |
N1 | H2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0043 | 1.3726 | 1.3726 | 2.2175 | 2.2175 | 2.1382 | 2.1382 | 3.2575 | 3.2575 | H2 | 1.0043 | 2.1160 | 2.1160 | 3.1851 | 3.1851 | 2.5095 | 2.5095 | 4.1916 | 4.1916 | C3 | 1.3726 | 2.1160 | 2.2463 | 1.3749 | 2.2545 | 1.0755 | 3.2600 | 2.1853 | 3.2967 | C4 | 1.3726 | 2.1160 | 2.2463 | 2.2545 | 1.3749 | 3.2600 | 1.0755 | 3.2967 | 2.1853 | C5 | 2.2175 | 3.1851 | 1.3749 | 2.2545 | 1.4212 | 2.2344 | 3.3143 | 1.0764 | 2.2390 | C6 | 2.2175 | 3.1851 | 2.2545 | 1.3749 | 1.4212 | 3.3143 | 2.2344 | 2.2390 | 1.0764 | H7 | 2.1382 | 2.5095 | 1.0755 | 3.2600 | 2.2344 | 3.3143 | 4.2162 | 2.7111 | 4.3342 | H8 | 2.1382 | 2.5095 | 3.2600 | 1.0755 | 3.3143 | 2.2344 | 4.2162 | 4.3342 | 2.7111 | H9 | 3.2575 | 4.1916 | 2.1853 | 3.2967 | 1.0764 | 2.2390 | 2.7111 | 4.3342 | 2.7122 | H10 | 3.2575 | 4.1916 | 3.2967 | 2.1853 | 2.2390 | 1.0764 | 4.3342 | 2.7111 | 2.7122 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C5 | 107.627 | N1 | C3 | H7 | 121.238 | |
N1 | C4 | C6 | 107.627 | N1 | C4 | H8 | 121.238 | |
H2 | N1 | C3 | 125.088 | H2 | N1 | C4 | 125.088 | |
C3 | N1 | C4 | 109.825 | C3 | C5 | C6 | 107.460 | |
C3 | C5 | H9 | 125.690 | C4 | C6 | C5 | 107.460 | |
C4 | C6 | H10 | 125.690 | C5 | C3 | H7 | 131.134 | |
C5 | C6 | H10 | 126.850 | C6 | C4 | H8 | 131.134 | |
C6 | C5 | H9 | 126.850 |