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 | -270.654128 |
Energy at 298.15K | -270.662680 |
HF Energy | -270.654128 |
Nuclear repulsion energy | 230.322410 |
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' | 3234 | 3117 | 6.37 | |||
2 | A' | 3166 | 3051 | 10.31 | |||
3 | A' | 3145 | 3031 | 13.17 | |||
4 | A' | 3134 | 3020 | 12.18 | |||
5 | A' | 3026 | 2916 | 3.98 | |||
6 | A' | 1747 | 1684 | 139.85 | |||
7 | A' | 1494 | 1440 | 8.75 | |||
8 | A' | 1479 | 1425 | 16.51 | |||
9 | A' | 1408 | 1357 | 103.53 | |||
10 | A' | 1384 | 1334 | 9.82 | |||
11 | A' | 1221 | 1177 | 10.48 | |||
12 | A' | 1189 | 1146 | 86.90 | |||
13 | A' | 1108 | 1068 | 15.89 | |||
14 | A' | 1058 | 1020 | 10.81 | |||
15 | A' | 964 | 929 | 64.64 | |||
16 | A' | 919 | 886 | 15.76 | |||
17 | A' | 803 | 774 | 2.73 | |||
18 | A' | 746 | 719 | 0.35 | |||
19 | A' | 585 | 563 | 9.07 | |||
20 | A' | 366 | 353 | 4.12 | |||
21 | A' | 227 | 219 | 4.42 | |||
22 | A" | 3220 | 3103 | 0.44 | |||
23 | A" | 3133 | 3019 | 17.27 | |||
24 | A" | 3084 | 2972 | 10.48 | |||
25 | A" | 1490 | 1436 | 9.70 | |||
26 | A" | 1464 | 1411 | 3.56 | |||
27 | A" | 1217 | 1172 | 0.29 | |||
28 | A" | 1126 | 1085 | 2.15 | |||
29 | A" | 1091 | 1051 | 2.33 | |||
30 | A" | 1047 | 1009 | 3.47 | |||
31 | A" | 869 | 838 | 0.07 | |||
32 | A" | 832 | 802 | 5.21 | |||
33 | A" | 595 | 574 | 1.44 | |||
34 | A" | 248 | 239 | 0.32 | |||
35 | A" | 131 | 126 | 0.01 | |||
36 | A" | 66 | 64 | 2.13 |
A | B | C |
---|---|---|
0.24034 | 0.08755 | 0.07647 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -1.484 | -0.559 | 0.000 |
C2 | -0.280 | -0.757 | 0.000 |
C3 | 0.300 | -2.156 | 0.000 |
C4 | 0.697 | 0.367 | 0.000 |
C5 | 0.300 | 1.635 | 0.743 |
C6 | 0.300 | 1.635 | -0.743 |
H7 | -0.501 | -2.893 | 0.000 |
H8 | 0.936 | -2.297 | -0.880 |
H9 | 0.936 | -2.297 | 0.880 |
H10 | 1.747 | 0.100 | 0.000 |
H11 | -0.662 | 1.598 | 1.239 |
H12 | 1.088 | 2.159 | 1.268 |
H13 | -0.662 | 1.598 | -1.239 |
H14 | 1.088 | 2.159 | -1.268 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2199 | 2.3942 | 2.3694 | 2.9234 | 2.9234 | 2.5331 | 3.1066 | 3.1066 | 3.2976 | 2.6195 | 3.9514 | 2.6195 | 3.9514 | C2 | 1.2199 | 1.5141 | 1.4898 | 2.5709 | 2.5709 | 2.1476 | 2.1505 | 2.1505 | 2.2011 | 2.6880 | 3.4622 | 2.6880 | 3.4622 | C3 | 2.3942 | 1.5141 | 2.5541 | 3.8625 | 3.8625 | 1.0888 | 1.0949 | 1.0949 | 2.6800 | 4.0678 | 4.5660 | 4.0678 | 4.5660 | C4 | 2.3694 | 1.4898 | 2.5541 | 1.5215 | 1.5215 | 3.4738 | 2.8162 | 2.8162 | 1.0838 | 2.2123 | 2.2297 | 2.2123 | 2.2297 | C5 | 2.9234 | 2.5709 | 3.8625 | 1.5215 | 1.4852 | 4.6580 | 4.3007 | 3.9852 | 2.2362 | 1.0830 | 1.0829 | 2.2030 | 2.2223 | C6 | 2.9234 | 2.5709 | 3.8625 | 1.5215 | 1.4852 | 4.6580 | 3.9852 | 4.3007 | 2.2362 | 2.2030 | 2.2223 | 1.0830 | 1.0829 | H7 | 2.5331 | 2.1476 | 1.0888 | 3.4738 | 4.6580 | 4.6580 | 1.7872 | 1.7872 | 3.7435 | 4.6616 | 5.4464 | 4.6616 | 5.4464 | H8 | 3.1066 | 2.1505 | 1.0949 | 2.8162 | 4.3007 | 3.9852 | 1.7872 | 1.7602 | 2.6793 | 4.7129 | 4.9494 | 4.2248 | 4.4759 | H9 | 3.1066 | 2.1505 | 1.0949 | 2.8162 | 3.9852 | 4.3007 | 1.7872 | 1.7602 | 2.6793 | 4.2248 | 4.4759 | 4.7129 | 4.9494 | H10 | 3.2976 | 2.2011 | 2.6800 | 1.0838 | 2.2362 | 2.2362 | 3.7435 | 2.6793 | 2.6793 | 3.0952 | 2.5064 | 3.0952 | 2.5064 | H11 | 2.6195 | 2.6880 | 4.0678 | 2.2123 | 1.0830 | 2.2030 | 4.6616 | 4.7129 | 4.2248 | 3.0952 | 1.8384 | 2.4781 | 3.1085 | H12 | 3.9514 | 3.4622 | 4.5660 | 2.2297 | 1.0829 | 2.2223 | 5.4464 | 4.9494 | 4.4759 | 2.5064 | 1.8384 | 3.1085 | 2.5355 | H13 | 2.6195 | 2.6880 | 4.0678 | 2.2123 | 2.2030 | 1.0830 | 4.6616 | 4.2248 | 4.7129 | 3.0952 | 2.4781 | 3.1085 | 1.8384 | H14 | 3.9514 | 3.4622 | 4.5660 | 2.2297 | 2.2223 | 1.0829 | 5.4464 | 4.4759 | 4.9494 | 2.5064 | 3.1085 | 2.5355 | 1.8384 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 121.888 | O1 | C2 | C4 | 121.632 | |
C2 | C3 | H7 | 110.120 | C2 | C3 | H8 | 109.987 | |
C2 | C3 | H9 | 109.987 | C2 | C4 | C5 | 117.241 | |
C2 | C4 | C6 | 117.241 | C2 | C4 | H10 | 116.702 | |
C3 | C2 | C4 | 116.480 | C4 | C5 | C6 | 60.786 | |
C4 | C5 | H11 | 115.260 | C4 | C5 | H12 | 116.767 | |
C4 | C6 | C5 | 60.786 | C4 | C6 | H13 | 115.260 | |
C4 | C6 | H14 | 116.767 | C5 | C4 | C6 | 58.428 | |
C5 | C4 | H10 | 117.272 | C5 | C6 | H13 | 117.284 | |
C5 | C6 | H14 | 119.009 | C6 | C4 | H10 | 117.272 | |
C6 | C5 | H11 | 117.284 | C6 | C5 | H12 | 119.009 | |
H7 | C3 | H8 | 109.851 | H7 | C3 | H9 | 109.851 | |
H8 | C3 | H9 | 106.994 | H11 | C5 | H12 | 116.163 | |
H13 | C6 | H14 | 116.163 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.306 | |||
2 | C | 0.198 | |||
3 | C | -0.370 | |||
4 | C | -0.098 | |||
5 | C | -0.290 | |||
6 | C | -0.290 | |||
7 | H | 0.140 | |||
8 | H | 0.124 | |||
9 | H | 0.124 | |||
10 | H | 0.159 | |||
11 | H | 0.163 | |||
12 | H | 0.141 | |||
13 | H | 0.163 | |||
14 | H | 0.141 |
x | y | z | Total | |
---|---|---|---|---|
2.943 | 0.070 | 0.000 | 2.943 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 8.635 | 0.172 | 0.000 |
y | 0.172 | 10.515 | 0.000 |
z | 0.000 | 0.000 | 7.521 |
<r2> | 168.366 |
---|---|
(<r2>)1/2 | 12.976 |