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 | -616.456506 |
Energy at 298.15K | -616.463388 |
HF Energy | -616.241604 |
Nuclear repulsion energy | 210.767972 |
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' | 3214 | 3051 | 10.26 | |||
2 | A' | 3189 | 3027 | 17.29 | |||
3 | A' | 3175 | 3014 | 14.48 | |||
4 | A' | 3088 | 2931 | 12.22 | |||
5 | A' | 3075 | 2919 | 27.98 | |||
6 | A' | 1752 | 1663 | 12.20 | |||
7 | A' | 1546 | 1468 | 8.26 | |||
8 | A' | 1535 | 1457 | 3.85 | |||
9 | A' | 1471 | 1396 | 4.46 | |||
10 | A' | 1457 | 1383 | 1.78 | |||
11 | A' | 1385 | 1315 | 1.90 | |||
12 | A' | 1179 | 1119 | 38.59 | |||
13 | A' | 1112 | 1056 | 28.21 | |||
14 | A' | 1033 | 981 | 8.59 | |||
15 | A' | 936 | 889 | 18.10 | |||
16 | A' | 685 | 650 | 21.95 | |||
17 | A' | 442 | 420 | 8.36 | |||
18 | A' | 354 | 336 | 0.36 | |||
19 | A' | 276 | 262 | 0.49 | |||
20 | A" | 3150 | 2990 | 11.48 | |||
21 | A" | 3128 | 2969 | 18.83 | |||
22 | A" | 1533 | 1455 | 8.80 | |||
23 | A" | 1523 | 1446 | 4.07 | |||
24 | A" | 1096 | 1040 | 0.19 | |||
25 | A" | 1084 | 1029 | 0.13 | |||
26 | A" | 859 | 816 | 18.81 | |||
27 | A" | 442 | 419 | 2.98 | |||
28 | A" | 233 | 221 | 0.25 | |||
29 | A" | 170 | 161 | 0.23 | |||
30 | A" | 126 | 120 | 0.48 |
A | B | C |
---|---|---|
0.24317 | 0.07972 | 0.06141 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.932 | -1.436 | 0.000 |
H2 | -2.604 | -0.606 | 0.000 |
H3 | -2.139 | -2.050 | 0.867 |
H4 | -2.139 | -2.050 | -0.867 |
C5 | 0.000 | 0.202 | 0.000 |
H6 | 0.156 | -1.811 | 0.000 |
C7 | -0.519 | -1.035 | 0.000 |
H8 | -0.456 | 2.046 | 0.892 |
H9 | -0.456 | 2.046 | -0.892 |
C10 | -0.721 | 1.474 | 0.000 |
Cl11 | 1.674 | 0.345 | 0.000 |
H12 | -1.790 | 1.339 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | C7 | H8 | H9 | C10 | Cl11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0685 | 1.0819 | 1.0819 | 2.5330 | 2.1208 | 1.4694 | 3.8858 | 3.8858 | 3.1520 | 4.0218 | 2.7794 | H2 | 1.0685 | 1.7475 | 1.7475 | 2.7262 | 3.0112 | 2.1289 | 3.5269 | 3.5269 | 2.8052 | 4.3820 | 2.1084 | H3 | 1.0819 | 1.7475 | 1.7333 | 3.2245 | 2.4643 | 2.0996 | 4.4282 | 4.7645 | 3.8960 | 4.5852 | 3.5158 | H4 | 1.0819 | 1.7475 | 1.7333 | 3.2245 | 2.4643 | 2.0996 | 4.7645 | 4.4282 | 3.8960 | 4.5852 | 3.5158 | C5 | 2.5330 | 2.7262 | 3.2245 | 3.2245 | 2.0189 | 1.3406 | 2.0983 | 2.0983 | 1.4620 | 1.6800 | 2.1209 | H6 | 2.1208 | 3.0112 | 2.4643 | 2.4643 | 2.0189 | 1.0284 | 4.0054 | 4.0054 | 3.3997 | 2.6369 | 3.7027 | C7 | 1.4694 | 2.1289 | 2.0996 | 2.0996 | 1.3406 | 1.0284 | 3.2072 | 3.2072 | 2.5163 | 2.5902 | 2.6929 | H8 | 3.8858 | 3.5269 | 4.4282 | 4.7645 | 2.0983 | 4.0054 | 3.2072 | 1.7833 | 1.0920 | 2.8677 | 1.7533 | H9 | 3.8858 | 3.5269 | 4.7645 | 4.4282 | 2.0983 | 4.0054 | 3.2072 | 1.7833 | 1.0920 | 2.8677 | 1.7533 | C10 | 3.1520 | 2.8052 | 3.8960 | 3.8960 | 1.4620 | 3.3997 | 2.5163 | 1.0920 | 1.0920 | 2.6475 | 1.0775 | Cl11 | 4.0218 | 4.3820 | 4.5852 | 4.5852 | 1.6800 | 2.6369 | 2.5902 | 2.8677 | 2.8677 | 2.6475 | 3.6039 | H12 | 2.7794 | 2.1084 | 3.5158 | 3.5158 | 2.1209 | 3.7027 | 2.6929 | 1.7533 | 1.7533 | 1.0775 | 3.6039 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C7 | C5 | 128.632 | C1 | C7 | H6 | 115.082 | |
H2 | C1 | H3 | 108.705 | H2 | C1 | H4 | 108.705 | |
H2 | C1 | C7 | 113.090 | H3 | C1 | H4 | 106.460 | |
H3 | C1 | C7 | 109.828 | H4 | C1 | C7 | 109.828 | |
C5 | C7 | H6 | 116.286 | C5 | C10 | H8 | 109.635 | |
C5 | C10 | H9 | 109.635 | C5 | C10 | H12 | 112.383 | |
C7 | C5 | C10 | 127.699 | C7 | C5 | Cl11 | 117.638 | |
H8 | C10 | H9 | 109.471 | H8 | C10 | H12 | 107.827 | |
H9 | C10 | H12 | 107.827 | C10 | C5 | Cl11 | 114.663 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.503 | |||
2 | H | 0.166 | |||
3 | H | 0.173 | |||
4 | H | 0.173 | |||
5 | C | -0.057 | |||
6 | H | 0.176 | |||
7 | C | -0.115 | |||
8 | H | 0.185 | |||
9 | H | 0.185 | |||
10 | C | -0.494 | |||
11 | Cl | -0.059 | |||
12 | H | 0.172 |
x | y | z | |
---|---|---|---|
x | 9.872 | 1.391 | 0.000 |
y | 1.391 | 8.373 | 0.000 |
z | 0.000 | 0.000 | 4.882 |
<r2> | 184.753 |
---|---|
(<r2>)1/2 | 13.592 |