Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -344.654384 |
Energy at 298.15K | |
HF Energy | -343.507631 |
Nuclear repulsion energy | 320.239021 |
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' | 3235 | 3235 | ||||
2 | A' | 3229 | 3229 | ||||
3 | A' | 3219 | 3219 | ||||
4 | A' | 3209 | 3209 | ||||
5 | A' | 3197 | 3197 | ||||
6 | A' | 2945 | 2945 | ||||
7 | A' | 1762 | 1762 | ||||
8 | A' | 1649 | 1649 | ||||
9 | A' | 1634 | 1634 | ||||
10 | A' | 1521 | 1521 | ||||
11 | A' | 1483 | 1483 | ||||
12 | A' | 1464 | 1464 | ||||
13 | A' | 1423 | 1423 | ||||
14 | A' | 1331 | 1331 | ||||
15 | A' | 1238 | 1238 | ||||
16 | A' | 1189 | 1189 | ||||
17 | A' | 1182 | 1182 | ||||
18 | A' | 1100 | 1100 | ||||
19 | A' | 1043 | 1043 | ||||
20 | A' | 1006 | 1006 | ||||
21 | A' | 838 | 838 | ||||
22 | A' | 656 | 656 | ||||
23 | A' | 620 | 620 | ||||
24 | A' | 437 | 437 | ||||
25 | A' | 218 | 218 | ||||
26 | A" | 1015 | 1015 | ||||
27 | A" | 919 | 919 | ||||
28 | A" | 903 | 903 | ||||
29 | A" | 880 | 880 | ||||
30 | A" | 839 | 839 | ||||
31 | A" | 724 | 724 | ||||
32 | A" | 429 | 429 | ||||
33 | A" | 412 | 412 | ||||
34 | A" | 389 | 389 | ||||
35 | A" | 227 | 227 | ||||
36 | A" | 112 | 112 |
A | B | C |
---|---|---|
0.17405 | 0.05195 | 0.04001 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.574 | 0.000 |
C2 | -1.042 | -0.366 | 0.000 |
C3 | -0.741 | -1.728 | 0.000 |
C4 | 0.595 | -2.155 | 0.000 |
C5 | 1.633 | -1.217 | 0.000 |
C6 | 1.335 | 0.149 | 0.000 |
C7 | -0.307 | 2.028 | 0.000 |
O8 | -1.430 | 2.493 | 0.000 |
H9 | 0.587 | 2.688 | 0.000 |
H10 | -2.067 | -0.009 | 0.000 |
H11 | -1.543 | -2.461 | 0.000 |
H12 | 0.824 | -3.217 | 0.000 |
H13 | 2.667 | -1.550 | 0.000 |
H14 | 2.134 | 0.887 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | O8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4030 | 2.4179 | 2.7927 | 2.4234 | 1.4013 | 1.4861 | 2.3937 | 2.1945 | 2.1479 | 3.4043 | 3.8791 | 3.4091 | 2.1573 | C2 | 1.4030 | 1.3945 | 2.4244 | 2.8066 | 2.4320 | 2.5042 | 2.8855 | 3.4615 | 1.0860 | 2.1539 | 3.4070 | 3.8928 | 3.4144 | C3 | 2.4179 | 1.3945 | 1.4023 | 2.4281 | 2.7985 | 3.7806 | 4.2768 | 4.6114 | 2.1710 | 1.0864 | 2.1602 | 3.4123 | 3.8865 | C4 | 2.7927 | 2.4244 | 1.4023 | 1.3990 | 2.4196 | 4.2788 | 5.0700 | 4.8432 | 3.4193 | 2.1592 | 1.0863 | 2.1585 | 3.4094 | C5 | 2.4234 | 2.8066 | 2.4281 | 1.3990 | 1.3977 | 3.7804 | 4.8113 | 4.0429 | 3.8924 | 3.4104 | 2.1571 | 1.0862 | 2.1630 | C6 | 1.4013 | 2.4320 | 2.7985 | 2.4196 | 1.3977 | 2.4955 | 3.6256 | 2.6475 | 3.4062 | 3.8848 | 3.4040 | 2.1583 | 1.0881 | C7 | 1.4861 | 2.5042 | 3.7806 | 4.2788 | 3.7804 | 2.4955 | 1.2161 | 1.1114 | 2.6923 | 4.6558 | 5.3651 | 4.6522 | 2.6947 | O8 | 2.3937 | 2.8855 | 4.2768 | 5.0700 | 4.8113 | 3.6256 | 1.2161 | 2.0269 | 2.5820 | 4.9553 | 6.1388 | 5.7562 | 3.9099 | H9 | 2.1945 | 3.4615 | 4.6114 | 4.8432 | 4.0429 | 2.6475 | 1.1114 | 2.0269 | 3.7843 | 5.5722 | 5.9097 | 4.7210 | 2.3746 | H10 | 2.1479 | 1.0860 | 2.1710 | 3.4193 | 3.8924 | 3.4062 | 2.6923 | 2.5820 | 3.7843 | 2.5074 | 4.3185 | 4.9786 | 4.2963 | H11 | 3.4043 | 2.1539 | 1.0864 | 2.1592 | 3.4104 | 3.8848 | 4.6558 | 4.9553 | 5.5722 | 2.5074 | 2.4845 | 4.3068 | 4.9729 | H12 | 3.8791 | 3.4070 | 2.1602 | 1.0863 | 2.1571 | 3.4040 | 5.3651 | 6.1388 | 5.9097 | 4.3185 | 2.4845 | 2.4846 | 4.3079 | H13 | 3.4091 | 3.8928 | 3.4123 | 2.1585 | 1.0862 | 2.1583 | 4.6522 | 5.7562 | 4.7210 | 4.9786 | 4.3068 | 2.4846 | 2.4945 | H14 | 2.1573 | 3.4144 | 3.8865 | 3.4094 | 2.1630 | 1.0881 | 2.6947 | 3.9099 | 2.3746 | 4.2963 | 4.9729 | 4.3079 | 2.4945 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 119.603 | C1 | C2 | H10 | 118.746 | |
C1 | C6 | C5 | 119.955 | C1 | C6 | H14 | 119.606 | |
C1 | C7 | O8 | 124.410 | C1 | C7 | H9 | 114.543 | |
C2 | C1 | C6 | 120.281 | C2 | C1 | C7 | 120.144 | |
C2 | C3 | C4 | 120.189 | C2 | C3 | H11 | 119.989 | |
C3 | C2 | H10 | 121.650 | C3 | C4 | C5 | 120.170 | |
C3 | C4 | H12 | 119.924 | C4 | C3 | H11 | 119.822 | |
C4 | C5 | C6 | 119.802 | C4 | C5 | H13 | 120.049 | |
C5 | C4 | H12 | 119.906 | C5 | C6 | H14 | 120.439 | |
C6 | C1 | C7 | 119.575 | C6 | C5 | H13 | 120.149 | |
O8 | C7 | H9 | 121.048 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.234 | |||
2 | C | -0.036 | |||
3 | C | -0.093 | |||
4 | C | -0.082 | |||
5 | C | -0.096 | |||
6 | C | -0.073 | |||
7 | C | 0.382 | |||
8 | O | -0.411 | |||
9 | H | 0.075 | |||
10 | H | 0.129 | |||
11 | H | 0.112 | |||
12 | H | 0.112 | |||
13 | H | 0.109 | |||
14 | H | 0.106 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 263.276 |
---|---|
(<r2>)1/2 | 16.226 |