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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -196.424765 |
Energy at 298.15K | |
HF Energy | -196.424765 |
Nuclear repulsion energy |
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 | 3063 | 3003 | 126.20 | |||
2 | A | 3048 | 2988 | 22.78 | |||
3 | A | 3046 | 2987 | 35.00 | |||
4 | A | 3042 | 2982 | 20.13 | |||
5 | A | 3033 | 2973 | 43.04 | |||
6 | A | 3010 | 2951 | 61.55 | |||
7 | A | 2994 | 2935 | 38.55 | |||
8 | A | 2992 | 2933 | 23.89 | |||
9 | A | 2984 | 2925 | 46.12 | |||
10 | A | 2979 | 2921 | 25.03 | |||
11 | A | 1522 | 1492 | 0.03 | |||
12 | A | 1496 | 1467 | 2.14 | |||
13 | A | 1496 | 1466 | 0.98 | |||
14 | A | 1490 | 1461 | 2.61 | |||
15 | A | 1485 | 1456 | 0.10 | |||
16 | A | 1338 | 1312 | 1.04 | |||
17 | A | 1336 | 1310 | 1.09 | |||
18 | A | 1333 | 1307 | 0.05 | |||
19 | A | 1314 | 1288 | 0.39 | |||
20 | A | 1288 | 1263 | 0.00 | |||
21 | A | 1272 | 1247 | 0.83 | |||
22 | A | 1228 | 1204 | 0.22 | |||
23 | A | 1215 | 1191 | 0.55 | |||
24 | A | 1193 | 1170 | 0.24 | |||
25 | A | 1162 | 1140 | 0.01 | |||
26 | A | 1039 | 1019 | 0.02 | |||
27 | A | 1027 | 1007 | 0.00 | |||
28 | A | 994 | 975 | 0.43 | |||
29 | A | 963 | 944 | 0.99 | |||
30 | A | 899 | 881 | 1.49 | |||
31 | A | 890 | 873 | 1.53 | |||
32 | A | 872 | 855 | 0.46 | |||
33 | A | 860 | 843 | 0.55 | |||
34 | A | 814 | 798 | 0.18 | |||
35 | A | 763 | 748 | 0.87 | |||
36 | A | 606 | 594 | 0.18 | |||
37 | A | 541 | 530 | 1.29 | |||
38 | A | 263 | 258 | 0.00 | |||
39 | A | 33i | 33i | 0.00 |
A | B | C |
---|---|---|
0.21482 | 0.21464 | 0.12411 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.773 | -0.995 | 0.259 |
C2 | 0.002 | 1.294 | 0.129 |
C3 | -1.255 | 0.376 | 0.013 |
C4 | -0.711 | -1.074 | -0.155 |
C5 | 1.201 | 0.395 | -0.246 |
H6 | 0.118 | 1.643 | 1.167 |
H7 | -0.069 | 2.190 | -0.503 |
H8 | -1.887 | 0.661 | -0.840 |
H9 | -1.882 | 0.462 | 0.912 |
H10 | -0.777 | -1.380 | -1.211 |
H11 | -1.279 | -1.811 | 0.429 |
H12 | 1.379 | -1.816 | -0.151 |
H13 | 0.862 | -1.032 | 1.357 |
H14 | 1.324 | 0.365 | -1.342 |
H15 | 2.151 | 0.744 | 0.183 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.4182 | 2.4596 | 1.5424 | 1.5389 | 2.8653 | 3.3809 | 3.3199 | 3.0978 | 2.1707 | 2.2153 | 1.0998 | 1.1030 | 2.1711 | 2.2198 | C2 | 2.4182 | 1.5604 | 2.4888 | 1.5446 | 1.1011 | 1.0992 | 2.2149 | 2.2031 | 3.0903 | 3.3724 | 3.4124 | 2.7673 | 2.1850 | 2.2185 | C3 | 2.4596 | 1.5604 | 1.5576 | 2.4689 | 2.1952 | 2.2281 | 1.0993 | 1.0995 | 2.1931 | 2.2266 | 3.4305 | 2.8757 | 2.9132 | 3.4294 | C4 | 1.5424 | 2.4888 | 1.5576 | 2.4120 | 3.1327 | 3.3446 | 2.2049 | 2.2068 | 1.1016 | 1.0993 | 2.2178 | 2.1827 | 2.7603 | 3.4070 | C5 | 1.5389 | 1.5446 | 2.4689 | 2.4120 | 2.1743 | 2.2135 | 3.1551 | 3.2935 | 2.8267 | 3.3870 | 2.2197 | 2.1730 | 1.1029 | 1.0998 | H6 | 2.8653 | 1.1011 | 2.1952 | 3.1327 | 2.1743 | 1.7676 | 3.0013 | 2.3358 | 3.9485 | 3.7981 | 3.9101 | 2.7828 | 3.0631 | 2.4306 | H7 | 3.3809 | 1.0992 | 2.2281 | 3.3446 | 2.2135 | 1.7676 | 2.3992 | 2.8771 | 3.7074 | 4.2832 | 4.2739 | 3.8354 | 2.4440 | 2.7361 | H8 | 3.3199 | 2.2149 | 1.0993 | 2.2049 | 3.1551 | 3.0013 | 2.3992 | 1.7633 | 2.3525 | 2.8446 | 4.1565 | 3.9052 | 3.2634 | 4.1658 | H9 | 3.0978 | 2.2031 | 1.0995 | 2.2068 | 3.2935 | 2.3358 | 2.8771 | 1.7633 | 3.0203 | 2.4010 | 4.1174 | 3.1558 | 3.9202 | 4.1074 | H10 | 2.1707 | 3.0903 | 2.1931 | 1.1016 | 2.8267 | 3.9485 | 3.7074 | 2.3525 | 3.0203 | 1.7692 | 2.4423 | 3.0671 | 2.7341 | 3.8765 | H11 | 2.2153 | 3.3724 | 2.2266 | 1.0993 | 3.3870 | 3.7981 | 4.2832 | 2.8446 | 2.4010 | 1.7692 | 2.7211 | 2.4607 | 3.8275 | 4.2843 | H12 | 1.0998 | 3.4124 | 3.4305 | 2.2178 | 2.2197 | 3.9101 | 4.2739 | 4.1565 | 4.1174 | 2.4423 | 2.7211 | 1.7767 | 2.4854 | 2.6945 | H13 | 1.1030 | 2.7673 | 2.8757 | 2.1827 | 2.1730 | 2.7828 | 3.8354 | 3.9052 | 3.1558 | 3.0671 | 2.4607 | 1.7767 | 3.0742 | 2.4887 | H14 | 2.1711 | 2.1850 | 2.9132 | 2.7603 | 1.1029 | 3.0631 | 2.4440 | 3.2634 | 3.9202 | 2.7341 | 3.8275 | 2.4854 | 3.0742 | 1.7757 | H15 | 2.2198 | 2.2185 | 3.4294 | 3.4070 | 1.0998 | 2.4306 | 2.7361 | 4.1658 | 4.1074 | 3.8765 | 4.2843 | 2.6945 | 2.4887 | 1.7757 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | C3 | 105.016 | C1 | C4 | H10 | 109.232 | |
C1 | C4 | H11 | 112.909 | C1 | C5 | C2 | 103.306 | |
C1 | C5 | H14 | 109.435 | C1 | C5 | H15 | 113.506 | |
C2 | C3 | C4 | 105.919 | C2 | C3 | H8 | 111.595 | |
C2 | C3 | H9 | 110.642 | C2 | C5 | H14 | 110.125 | |
C2 | C5 | H15 | 112.982 | C3 | C2 | C5 | 105.339 | |
C3 | C2 | H6 | 109.932 | C3 | C2 | H7 | 112.657 | |
C3 | C4 | H10 | 109.940 | C3 | C4 | H11 | 112.728 | |
C4 | C1 | C5 | 103.038 | C4 | C1 | H12 | 113.085 | |
C4 | C1 | H13 | 110.081 | C4 | C3 | H8 | 110.998 | |
C4 | C3 | H9 | 111.132 | C5 | C1 | H12 | 113.496 | |
C5 | C1 | H13 | 109.570 | C5 | C2 | H6 | 109.392 | |
C5 | C2 | H7 | 112.613 | H6 | C2 | H7 | 106.904 | |
H8 | C3 | H9 | 106.630 | H10 | C4 | H11 | 106.999 | |
H12 | C1 | H13 | 107.522 | H14 | C5 | H15 | 107.444 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.274 | |||
2 | C | -0.277 | |||
3 | C | -0.278 | |||
4 | C | -0.276 | |||
5 | C | -0.274 | |||
6 | H | 0.139 | |||
7 | H | 0.138 | |||
8 | H | 0.140 | |||
9 | H | 0.140 | |||
10 | H | 0.138 | |||
11 | H | 0.138 | |||
12 | H | 0.137 | |||
13 | H | 0.136 | |||
14 | H | 0.136 | |||
15 | H | 0.137 |
x | y | z | Total | |
---|---|---|---|---|
-0.005 | 0.002 | 0.001 | 0.006 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.875 | 0.004 | 0.001 |
y | 0.004 | 7.880 | 0.006 |
z | 0.001 | 0.006 | 7.142 |
<r2> | 116.255 |
---|---|
(<r2>)1/2 | 10.782 |