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 | -44.531876 |
Energy at 298.15K | -44.542852 |
Nuclear repulsion energy | 112.656740 |
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 | 3106 | 3026 | 43.46 | |||
2 | A | 3090 | 3011 | 51.73 | |||
3 | A | 3086 | 3007 | 28.58 | |||
4 | A | 3078 | 2999 | 122.49 | |||
5 | A | 3065 | 2987 | 1.73 | |||
6 | A | 3035 | 2958 | 90.46 | |||
7 | A | 3033 | 2956 | 5.00 | |||
8 | A | 2992 | 2916 | 26.37 | |||
9 | A | 2985 | 2909 | 19.29 | |||
10 | A | 2959 | 2884 | 56.54 | |||
11 | A | 1528 | 1489 | 10.87 | |||
12 | A | 1521 | 1482 | 13.18 | |||
13 | A | 1516 | 1477 | 0.94 | |||
14 | A | 1512 | 1473 | 5.91 | |||
15 | A | 1505 | 1466 | 0.01 | |||
16 | A | 1499 | 1460 | 4.94 | |||
17 | A | 1469 | 1432 | 0.14 | |||
18 | A | 1430 | 1394 | 13.69 | |||
19 | A | 1414 | 1378 | 19.11 | |||
20 | A | 1382 | 1347 | 6.50 | |||
21 | A | 1365 | 1330 | 10.03 | |||
22 | A | 1211 | 1180 | 3.95 | |||
23 | A | 1177 | 1147 | 47.26 | |||
24 | A | 1173 | 1143 | 64.61 | |||
25 | A | 1145 | 1116 | 15.92 | |||
26 | A | 1141 | 1112 | 7.56 | |||
27 | A | 1018 | 992 | 57.53 | |||
28 | A | 947 | 923 | 0.28 | |||
29 | A | 927 | 903 | 0.10 | |||
30 | A | 885 | 863 | 8.69 | |||
31 | A | 742 | 723 | 12.35 | |||
32 | A | 534 | 521 | 2.74 | |||
33 | A | 396 | 386 | 13.06 | |||
34 | A | 357 | 348 | 1.62 | |||
35 | A | 283 | 276 | 1.25 | |||
36 | A | 233 | 227 | 0.02 | |||
37 | A | 227 | 222 | 1.95 | |||
38 | A | 169 | 165 | 2.14 | |||
39 | A | 59 | 57 | 5.49 |
A | B | C |
---|---|---|
0.20747 | 0.13179 | 0.10319 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.779 | -0.000 | 0.382 |
H2 | 1.655 | -0.897 | 1.008 |
H3 | 2.788 | -0.001 | -0.043 |
H4 | 1.656 | 0.898 | 1.006 |
O5 | 0.874 | -0.001 | -0.766 |
C6 | -1.029 | -1.291 | 0.246 |
H7 | -2.126 | -1.352 | 0.263 |
H8 | -0.643 | -2.174 | -0.277 |
H9 | -0.680 | -1.320 | 1.287 |
C10 | -1.029 | 1.291 | 0.246 |
H11 | -2.126 | 1.353 | 0.263 |
H12 | -0.679 | 1.320 | 1.287 |
H13 | -0.642 | 2.174 | -0.278 |
C14 | -0.582 | 0.000 | -0.481 |
H15 | -1.005 | 0.000 | -1.494 |
C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1009 | 1.0940 | 1.1009 | 1.4610 | 3.0941 | 4.1347 | 3.3209 | 2.9342 | 3.0937 | 4.1344 | 2.9339 | 3.3202 | 2.5142 | 3.3570 | H2 | 1.1009 | 1.7858 | 1.7949 | 2.1349 | 2.8181 | 3.8809 | 2.9264 | 2.3895 | 3.5457 | 4.4622 | 3.2316 | 4.0448 | 2.8333 | 3.7602 | H3 | 1.0940 | 1.7858 | 1.7858 | 2.0451 | 4.0394 | 5.1055 | 4.0679 | 3.9411 | 4.0394 | 5.1055 | 3.9412 | 4.0677 | 3.3983 | 4.0607 | H4 | 1.1009 | 1.7949 | 1.7858 | 2.1348 | 3.5468 | 4.4631 | 4.0460 | 3.2331 | 2.8179 | 3.8808 | 2.3898 | 2.9253 | 2.8335 | 3.7601 | O5 | 1.4610 | 2.1349 | 2.0451 | 2.1348 | 2.5126 | 3.4481 | 2.6955 | 2.8931 | 2.5127 | 3.4481 | 2.8933 | 2.6956 | 1.4843 | 2.0157 | C6 | 3.0941 | 2.8181 | 4.0394 | 3.5468 | 2.5126 | 1.0988 | 1.0968 | 1.0985 | 2.5821 | 2.8620 | 2.8323 | 3.5257 | 1.5476 | 2.1666 | H7 | 4.1347 | 3.8809 | 5.1055 | 4.4631 | 3.4481 | 1.0988 | 1.7800 | 1.7725 | 2.8619 | 2.7045 | 3.2062 | 3.8637 | 2.1830 | 2.4843 | H8 | 3.3209 | 2.9264 | 4.0679 | 4.0460 | 2.6955 | 1.0968 | 1.7800 | 1.7829 | 3.5257 | 3.8637 | 3.8283 | 4.3482 | 2.1844 | 2.5174 | H9 | 2.9342 | 2.3895 | 3.9411 | 3.2331 | 2.8931 | 1.0985 | 1.7725 | 1.7829 | 2.8324 | 3.2064 | 2.6396 | 3.8283 | 2.2085 | 3.0953 | C10 | 3.0937 | 3.5457 | 4.0394 | 2.8179 | 2.5127 | 2.5821 | 2.8619 | 3.5257 | 2.8324 | 1.0988 | 1.0985 | 1.0968 | 1.5476 | 2.1666 | H11 | 4.1344 | 4.4622 | 5.1055 | 3.8808 | 3.4481 | 2.8620 | 2.7045 | 3.8637 | 3.2064 | 1.0988 | 1.7725 | 1.7800 | 2.1829 | 2.4842 | H12 | 2.9339 | 3.2316 | 3.9412 | 2.3898 | 2.8933 | 2.8323 | 3.2062 | 3.8283 | 2.6396 | 1.0985 | 1.7725 | 1.7829 | 2.2085 | 3.0953 | H13 | 3.3202 | 4.0448 | 4.0677 | 2.9253 | 2.6956 | 3.5257 | 3.8637 | 4.3482 | 3.8283 | 1.0968 | 1.7800 | 1.7829 | 2.1844 | 2.5175 | C14 | 2.5142 | 2.8333 | 3.3983 | 2.8335 | 1.4843 | 1.5476 | 2.1830 | 2.1844 | 2.2085 | 1.5476 | 2.1829 | 2.2085 | 2.1844 | 1.0974 | H15 | 3.3570 | 3.7602 | 4.0607 | 3.7601 | 2.0157 | 2.1666 | 2.4843 | 2.5174 | 3.0953 | 2.1666 | 2.4842 | 3.0953 | 2.5175 | 1.0974 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O5 | C14 | 117.217 | H2 | C1 | H3 | 108.907 | |
H2 | C1 | H4 | 109.214 | H2 | C1 | O5 | 112.115 | |
H3 | C1 | H4 | 108.907 | H3 | C1 | O5 | 105.441 | |
H4 | C1 | O5 | 112.114 | O5 | C14 | C6 | 111.920 | |
O5 | C14 | C10 | 111.925 | O5 | C14 | H15 | 101.607 | |
C6 | C14 | C10 | 113.076 | C6 | C14 | H15 | 108.804 | |
H7 | C6 | H8 | 108.323 | H7 | C6 | H9 | 107.537 | |
H7 | C6 | C14 | 109.994 | H8 | C6 | H9 | 108.610 | |
H8 | C6 | C14 | 110.225 | H9 | C6 | C14 | 112.040 | |
C10 | C14 | H15 | 108.803 | H11 | C10 | H12 | 107.537 | |
H11 | C10 | H13 | 108.323 | H11 | C10 | C14 | 109.993 | |
H12 | C10 | H13 | 108.609 | H12 | C10 | C14 | 112.040 | |
H13 | C10 | C14 | 110.227 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.312 | |||
2 | H | 0.134 | |||
3 | H | 0.168 | |||
4 | H | 0.134 | |||
5 | O | -0.301 | |||
6 | C | -0.520 | |||
7 | H | 0.143 | |||
8 | H | 0.167 | |||
9 | H | 0.141 | |||
10 | C | -0.520 | |||
11 | H | 0.143 | |||
12 | H | 0.141 | |||
13 | H | 0.167 | |||
14 | C | 0.170 | |||
15 | H | 0.145 |
x | y | z | Total | |
---|---|---|---|---|
-0.789 | 0.001 | 1.611 | 1.794 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.647 | -0.002 | 0.249 |
y | -0.002 | 7.585 | -0.001 |
z | 0.249 | -0.001 | 7.025 |
<r2> | 117.870 |
---|---|
(<r2>)1/2 | 10.857 |