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 Os out of place | 1A' |
hartrees | |
---|---|
Energy at 0K | -244.374490 |
Energy at 298.15K | |
HF Energy | -243.651115 |
Nuclear repulsion energy | 123.299202 |
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' | 3209 | 3064 | ||||
2 | A' | 3106 | 2966 | ||||
3 | A' | 1515 | 1447 | ||||
4 | A' | 1442 | 1377 | ||||
5 | A' | 1386 | 1323 | ||||
6 | A' | 1154 | 1101 | ||||
7 | A' | 907 | 866 | ||||
8 | A' | 654 | 625 | ||||
9 | A' | 589 | 562 | ||||
10 | A" | 3234 | 3088 | ||||
11 | A" | 1674 | 1598 | ||||
12 | A" | 1509 | 1441 | ||||
13 | A" | 1125 | 1075 | ||||
14 | A" | 474 | 452 | ||||
15 | A" | 25 | 24 |
A | B | C |
---|---|---|
0.39414 | 0.34864 | 0.19182 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.002 | -1.328 | 0.000 |
N2 | -0.015 | 0.169 | 0.000 |
H3 | 1.052 | -1.635 | 0.000 |
H4 | -0.499 | -1.666 | 0.909 |
H5 | -0.499 | -1.666 | -0.909 |
O6 | 0.002 | 0.735 | -1.111 |
O7 | 0.002 | 0.735 | 1.111 |
C1 | N2 | H3 | H4 | H5 | O6 | O7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4978 | 1.0942 | 1.0913 | 1.0913 | 2.3431 | 2.3431 | N2 | 1.4978 | 2.0964 | 2.1045 | 2.1045 | 1.2467 | 1.2467 | H3 | 1.0942 | 2.0964 | 1.7980 | 1.7980 | 2.8202 | 2.8202 | H4 | 1.0913 | 2.1045 | 1.7980 | 1.8175 | 3.1771 | 2.4608 | H5 | 1.0913 | 2.1045 | 1.7980 | 1.8175 | 2.4608 | 3.1771 | O6 | 2.3431 | 1.2467 | 2.8202 | 3.1771 | 2.4608 | 2.2220 | O7 | 2.3431 | 1.2467 | 2.8202 | 2.4608 | 3.1771 | 2.2220 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O6 | 116.955 | C1 | N2 | O7 | 116.955 | |
N2 | C1 | H3 | 106.927 | N2 | C1 | H4 | 107.720 | |
N2 | C1 | H5 | 107.720 | H3 | C1 | H4 | 110.719 | |
H3 | C1 | H5 | 110.719 | H4 | C1 | H5 | 112.770 | |
O6 | N2 | O7 | 126.041 |
Electronic state