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 H in | 1A' |
hartrees | |
---|---|
Energy at 0K | -228.425040 |
Energy at 298.15K | -228.429883 |
HF Energy | -227.772595 |
Nuclear repulsion energy | 119.440611 |
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' | 3862 | 3621 | 55.86 | |||
2 | A' | 3083 | 2890 | 73.94 | |||
3 | A' | 3063 | 2872 | 32.89 | |||
4 | A' | 1868 | 1752 | 92.26 | |||
5 | A' | 1561 | 1463 | 5.65 | |||
6 | A' | 1501 | 1407 | 73.15 | |||
7 | A' | 1450 | 1360 | 16.60 | |||
8 | A' | 1346 | 1262 | 53.02 | |||
9 | A' | 1172 | 1099 | 69.53 | |||
10 | A' | 906 | 850 | 43.44 | |||
11 | A' | 776 | 728 | 13.89 | |||
12 | A' | 311 | 291 | 21.58 | |||
13 | A" | 3111 | 2917 | 32.57 | |||
14 | A" | 1282 | 1202 | 2.52 | |||
15 | A" | 1151 | 1079 | 0.62 | |||
16 | A" | 766 | 718 | 0.52 | |||
17 | A" | 368 | 345 | 95.66 | |||
18 | A" | 142 | 133 | 14.12 |
A | B | C |
---|---|---|
0.61136 | 0.21905 | 0.16624 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.939 | 0.000 |
C2 | 0.930 | -0.252 | 0.000 |
O3 | -1.347 | 0.545 | 0.000 |
O4 | 0.508 | -1.391 | 0.000 |
H5 | -1.341 | -0.421 | 0.000 |
H6 | 0.233 | 1.551 | 0.880 |
H7 | 0.233 | 1.551 | -0.880 |
H8 | 2.010 | -0.039 | 0.000 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5108 | 1.4034 | 2.3844 | 1.9105 | 1.0968 | 1.0968 | 2.2349 | C2 | 1.5108 | 2.4118 | 1.2146 | 2.2772 | 2.1233 | 2.1233 | 1.1006 | O3 | 1.4034 | 2.4118 | 2.6803 | 0.9662 | 2.0694 | 2.0694 | 3.4067 | O4 | 2.3844 | 1.2146 | 2.6803 | 2.0874 | 3.0824 | 3.0824 | 2.0207 | H5 | 1.9105 | 2.2772 | 0.9662 | 2.0874 | 2.6725 | 2.6725 | 3.3725 | H6 | 1.0968 | 2.1233 | 2.0694 | 3.0824 | 2.6725 | 1.7603 | 2.5411 | H7 | 1.0968 | 2.1233 | 2.0694 | 3.0824 | 2.6725 | 1.7603 | 2.5411 | H8 | 2.2349 | 1.1006 | 3.4067 | 2.0207 | 3.3725 | 2.5411 | 2.5411 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 121.682 | C1 | C2 | H8 | 116.829 | |
C1 | O3 | H5 | 105.992 | C2 | C1 | O3 | 111.656 | |
C2 | C1 | H6 | 107.983 | C2 | C1 | H7 | 107.983 | |
O3 | C1 | H6 | 111.139 | O3 | C1 | H7 | 111.139 | |
O4 | C2 | H8 | 121.489 | H6 | C1 | H7 | 106.736 |