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 | -611.368533 |
Energy at 298.15K | |
HF Energy | -610.878120 |
Nuclear repulsion energy | 195.769934 |
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 | 3125 | 2.14 | 50.28 | 0.74 | 0.85 |
2 | A' | 3280 | 3120 | 5.21 | 58.06 | 0.68 | 0.81 |
3 | A' | 3194 | 3038 | 2.50 | 130.38 | 0.12 | 0.21 |
4 | A' | 3188 | 3033 | 1.34 | 67.30 | 0.14 | 0.24 |
5 | A' | 3170 | 3015 | 3.57 | 31.62 | 0.53 | 0.70 |
6 | A' | 1684 | 1602 | 4.17 | 36.70 | 0.34 | 0.51 |
7 | A' | 1640 | 1560 | 23.77 | 1.54 | 0.52 | 0.69 |
8 | A' | 1530 | 1455 | 1.63 | 40.20 | 0.44 | 0.61 |
9 | A' | 1475 | 1403 | 2.21 | 2.66 | 0.45 | 0.62 |
10 | A' | 1379 | 1312 | 0.48 | 14.41 | 0.38 | 0.55 |
11 | A' | 1265 | 1203 | 34.62 | 9.91 | 0.40 | 0.57 |
12 | A' | 1098 | 1044 | 9.49 | 3.11 | 0.69 | 0.82 |
13 | A' | 905 | 861 | 11.69 | 0.74 | 0.26 | 0.42 |
14 | A' | 622 | 592 | 18.51 | 9.56 | 0.15 | 0.26 |
15 | A' | 538 | 512 | 3.32 | 3.57 | 0.75 | 0.86 |
16 | A' | 402 | 382 | 0.85 | 2.77 | 0.74 | 0.85 |
17 | A' | 255 | 242 | 0.23 | 1.97 | 0.70 | 0.82 |
18 | A" | 1014 | 965 | 35.45 | 0.18 | 0.75 | 0.86 |
19 | A" | 959 | 913 | 41.72 | 0.30 | 0.75 | 0.86 |
20 | A" | 924 | 879 | 53.97 | 0.48 | 0.75 | 0.86 |
21 | A" | 766 | 729 | 1.06 | 20.53 | 0.75 | 0.86 |
22 | A" | 673 | 641 | 1.07 | 3.20 | 0.75 | 0.86 |
23 | A" | 407 | 387 | 7.61 | 5.52 | 0.75 | 0.86 |
24 | A" | 126 | 120 | 0.28 | 3.59 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.17750 | 0.12217 | 0.07236 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.325 | 1.897 | 0.000 |
C2 | 0.000 | 0.592 | 0.000 |
C3 | 1.388 | 0.089 | 0.000 |
C4 | 1.761 | -1.204 | 0.000 |
Cl5 | -1.296 | -0.618 | 0.000 |
H6 | 0.457 | 2.650 | 0.000 |
H7 | -1.354 | 2.237 | 0.000 |
H8 | 2.144 | 0.873 | 0.000 |
H9 | 2.810 | -1.482 | 0.000 |
H10 | 1.036 | -2.011 | 0.000 |
C1 | C2 | C3 | C4 | Cl5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3447 | 2.4909 | 3.7374 | 2.6961 | 1.0862 | 1.0836 | 2.6730 | 4.6096 | 4.1377 | C2 | 1.3447 | 1.4763 | 2.5155 | 1.7735 | 2.1084 | 2.1307 | 2.1624 | 3.4927 | 2.8013 | C3 | 2.4909 | 1.4763 | 1.3453 | 2.7754 | 2.7256 | 3.4834 | 1.0899 | 2.1190 | 2.1284 | C4 | 3.7374 | 2.5155 | 1.3453 | 3.1129 | 4.0689 | 4.6418 | 2.1122 | 1.0850 | 1.0849 | Cl5 | 2.6961 | 1.7735 | 2.7754 | 3.1129 | 3.7093 | 2.8563 | 3.7496 | 4.1959 | 2.7159 | H6 | 1.0862 | 2.1084 | 2.7256 | 4.0689 | 3.7093 | 1.8577 | 2.4502 | 4.7554 | 4.6967 | H7 | 1.0836 | 2.1307 | 3.4834 | 4.6418 | 2.8563 | 1.8577 | 3.7546 | 5.5833 | 4.8740 | H8 | 2.6730 | 2.1624 | 1.0899 | 2.1122 | 3.7496 | 2.4502 | 3.7546 | 2.4479 | 3.0895 | H9 | 4.6096 | 3.4927 | 2.1190 | 1.0850 | 4.1959 | 4.7554 | 5.5833 | 2.4479 | 1.8511 | H10 | 4.1377 | 2.8013 | 2.1284 | 1.0849 | 2.7159 | 4.6967 | 4.8740 | 3.0895 | 1.8511 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.946 | C1 | C2 | Cl5 | 119.046 | |
C2 | C1 | H6 | 119.920 | C2 | C1 | H7 | 122.308 | |
C2 | C3 | C4 | 126.066 | C2 | C3 | H8 | 113.993 | |
C3 | C2 | Cl5 | 117.008 | C3 | C4 | H9 | 120.984 | |
C3 | C4 | H10 | 121.917 | C4 | C3 | H8 | 119.941 | |
H6 | C1 | H7 | 117.772 | H9 | C4 | H10 | 117.099 |