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 | -209.534503 |
Energy at 298.15K | -209.539035 |
HF Energy | -208.812357 |
Nuclear repulsion energy | 141.500001 |
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 | 3285 | 3070 | 4.21 | |||
2 | A | 3256 | 3042 | 9.44 | |||
3 | A | 3241 | 3029 | 1.71 | |||
4 | A | 3129 | 2924 | 8.67 | |||
5 | A | 2206 | 2061 | 0.69 | |||
6 | A | 1726 | 1613 | 2.08 | |||
7 | A | 1545 | 1443 | 9.75 | |||
8 | A | 1477 | 1380 | 4.45 | |||
9 | A | 1436 | 1342 | 1.85 | |||
10 | A | 1289 | 1204 | 0.09 | |||
11 | A | 1152 | 1076 | 0.51 | |||
12 | A | 991 | 926 | 10.80 | |||
13 | A | 928 | 867 | 1.44 | |||
14 | A | 664 | 621 | 1.79 | |||
15 | A | 396 | 370 | 0.12 | |||
16 | A | 159 | 149 | 4.53 | |||
17 | A | 3213 | 3002 | 9.79 | |||
18 | A | 1541 | 1440 | 7.10 | |||
19 | A | 1096 | 1024 | 0.81 | |||
20 | A | 989 | 924 | 0.25 | |||
21 | A | 757 | 707 | 36.62 | |||
22 | A | 512 | 478 | 1.05 | |||
23 | A | 279 | 260 | 3.15 | |||
24 | A | 149 | 140 | 0.03 |
A | B | C |
---|---|---|
0.39563 | 0.11633 | 0.09141 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.211 | 0.243 | 0.000 |
N2 | -2.215 | -0.382 | 0.000 |
C3 | 0.000 | 1.003 | 0.000 |
H4 | -0.105 | 2.079 | 0.000 |
C5 | 1.214 | 0.425 | 0.000 |
H6 | 2.075 | 1.082 | 0.000 |
C7 | 1.476 | -1.043 | 0.000 |
H8 | 0.551 | -1.613 | 0.000 |
H9 | 2.058 | -1.323 | 0.877 |
H10 | 2.058 | -1.323 | -0.877 |
C1 | N2 | C3 | H4 | C5 | H6 | C7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1824 | 1.4304 | 2.1443 | 2.4317 | 3.3919 | 2.9788 | 2.5591 | 3.7297 | 3.7297 | N2 | 1.1824 | 2.6128 | 3.2422 | 3.5227 | 4.5335 | 3.7502 | 3.0282 | 4.4633 | 4.4633 | C3 | 1.4304 | 2.6128 | 1.0808 | 1.3441 | 2.0766 | 2.5230 | 2.6739 | 3.2278 | 3.2278 | H4 | 2.1443 | 3.2422 | 1.0808 | 2.1148 | 2.3967 | 3.4993 | 3.7500 | 4.1259 | 4.1259 | C5 | 2.4317 | 3.5227 | 1.3441 | 2.1148 | 1.0835 | 1.4915 | 2.1435 | 2.1307 | 2.1307 | H6 | 3.3919 | 4.5335 | 2.0766 | 2.3967 | 1.0835 | 2.2081 | 3.0965 | 2.5604 | 2.5604 | C7 | 2.9788 | 3.7502 | 2.5230 | 3.4993 | 1.4915 | 2.2081 | 1.0865 | 1.0893 | 1.0893 | H8 | 2.5591 | 3.0282 | 2.6739 | 3.7500 | 2.1435 | 3.0965 | 1.0865 | 1.7678 | 1.7678 | H9 | 3.7297 | 4.4633 | 3.2278 | 4.1259 | 2.1307 | 2.5604 | 1.0893 | 1.7678 | 1.7535 | H10 | 3.7297 | 4.4633 | 3.2278 | 4.1259 | 2.1307 | 2.5604 | 1.0893 | 1.7678 | 1.7535 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H4 | 116.583 | C1 | C3 | C5 | 122.400 | |
N2 | C1 | C3 | 179.731 | C3 | C5 | H6 | 117.203 | |
C3 | C5 | C7 | 125.599 | H4 | C3 | C5 | 121.017 | |
C5 | C7 | H8 | 111.523 | C5 | C7 | H9 | 110.326 | |
C5 | C7 | H10 | 110.326 | H6 | C5 | C7 | 117.198 | |
H8 | C7 | H9 | 108.673 | H8 | C7 | H10 | 108.673 | |
H9 | C7 | H10 | 107.197 |
Electronic state