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 | -196.547523 |
Energy at 298.15K | |
HF Energy | -196.547523 |
Nuclear repulsion energy | 187.733500 |
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 | 3129 | 2993 | 101.41 | |||
2 | A | 3113 | 2977 | 22.51 | |||
3 | A | 3112 | 2977 | 28.08 | |||
4 | A | 3108 | 2973 | 14.85 | |||
5 | A | 3098 | 2964 | 38.30 | |||
6 | A | 3076 | 2943 | 54.60 | |||
7 | A | 3059 | 2926 | 27.69 | |||
8 | A | 3054 | 2921 | 33.00 | |||
9 | A | 3046 | 2914 | 40.08 | |||
10 | A | 3041 | 2909 | 20.00 | |||
11 | A | 1532 | 1465 | 0.25 | |||
12 | A | 1507 | 1441 | 5.12 | |||
13 | A | 1504 | 1439 | 5.42 | |||
14 | A | 1497 | 1431 | 5.81 | |||
15 | A | 1489 | 1424 | 0.37 | |||
16 | A | 1363 | 1304 | 0.26 | |||
17 | A | 1357 | 1298 | 0.35 | |||
18 | A | 1354 | 1295 | 0.03 | |||
19 | A | 1336 | 1277 | 0.94 | |||
20 | A | 1311 | 1254 | 0.03 | |||
21 | A | 1290 | 1234 | 0.93 | |||
22 | A | 1249 | 1195 | 0.21 | |||
23 | A | 1238 | 1184 | 0.24 | |||
24 | A | 1213 | 1160 | 0.25 | |||
25 | A | 1195 | 1143 | 0.00 | |||
26 | A | 1071 | 1025 | 0.03 | |||
27 | A | 1054 | 1008 | 0.00 | |||
28 | A | 1014 | 970 | 0.69 | |||
29 | A | 980 | 937 | 1.32 | |||
30 | A | 925 | 885 | 2.45 | |||
31 | A | 918 | 878 | 2.61 | |||
32 | A | 900 | 860 | 0.64 | |||
33 | A | 881 | 842 | 0.87 | |||
34 | A | 833 | 797 | 0.17 | |||
35 | A | 776 | 742 | 0.92 | |||
36 | A | 623 | 596 | 0.09 | |||
37 | A | 557 | 533 | 1.29 | |||
38 | A | 271 | 259 | 0.01 | |||
39 | A | 28i | 27i | 0.01 |
A | B | C |
---|---|---|
0.21741 | 0.21723 | 0.12556 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.069 | -0.654 | 0.256 |
C2 | -0.454 | 1.204 | 0.126 |
C3 | -1.299 | -0.092 | 0.015 |
C4 | -0.284 | -1.249 | -0.155 |
C5 | 0.978 | 0.790 | -0.243 |
H6 | -0.472 | 1.577 | 1.155 |
H7 | -0.834 | 2.006 | -0.510 |
H8 | -1.988 | -0.049 | -0.831 |
H9 | -1.908 | -0.233 | 0.911 |
H10 | -0.240 | -1.556 | -1.205 |
H11 | -0.553 | -2.132 | 0.428 |
H12 | 1.919 | -1.202 | -0.157 |
H13 | 1.170 | -0.662 | 1.348 |
H14 | 1.110 | 0.809 | -1.330 |
H15 | 1.735 | 1.447 | 0.193 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.4067 | 2.4455 | 1.5342 | 1.5303 | 2.8568 | 3.3596 | 3.3009 | 3.0772 | 2.1589 | 2.2013 | 1.0926 | 1.0960 | 2.1588 | 2.2050 | C2 | 2.4067 | 1.5508 | 2.4751 | 1.5363 | 1.0941 | 1.0921 | 2.1997 | 2.1895 | 3.0721 | 3.3516 | 3.3919 | 2.7590 | 2.1737 | 2.2032 | C3 | 2.4455 | 1.5508 | 1.5482 | 2.4550 | 2.1831 | 2.2123 | 1.0923 | 1.0925 | 2.1803 | 2.2112 | 3.4082 | 2.8623 | 2.9022 | 3.4057 | C4 | 1.5342 | 2.4751 | 1.5482 | 2.3991 | 3.1203 | 3.3202 | 2.1911 | 2.1923 | 1.0945 | 1.0922 | 2.2035 | 2.1717 | 2.7493 | 3.3856 | C5 | 1.5303 | 1.5363 | 2.4550 | 2.3991 | 2.1625 | 2.1988 | 3.1382 | 3.2720 | 2.8127 | 3.3663 | 2.2045 | 2.1617 | 1.0958 | 1.0925 | H6 | 2.8568 | 1.0941 | 2.1831 | 3.1203 | 2.1625 | 1.7574 | 2.9805 | 2.3228 | 3.9290 | 3.7806 | 3.8940 | 2.7831 | 3.0445 | 2.4109 | H7 | 3.3596 | 1.0921 | 2.2123 | 3.3202 | 2.1988 | 1.7574 | 2.3787 | 2.8615 | 3.6777 | 4.2528 | 4.2422 | 3.8191 | 2.4255 | 2.7208 | H8 | 3.3009 | 2.1997 | 1.0923 | 2.1911 | 3.1382 | 2.9805 | 2.3787 | 1.7532 | 2.3388 | 2.8257 | 4.1293 | 3.8851 | 3.2533 | 4.1404 | H9 | 3.0772 | 2.1895 | 1.0925 | 2.1923 | 3.2720 | 2.3228 | 2.8615 | 1.7532 | 3.0018 | 2.3827 | 4.0898 | 3.1380 | 3.9008 | 4.0749 | H10 | 2.1589 | 3.0721 | 2.1803 | 1.0945 | 2.8127 | 3.9290 | 3.6777 | 2.3388 | 3.0018 | 1.7593 | 2.4253 | 3.0496 | 2.7260 | 3.8559 | H11 | 2.2013 | 3.3516 | 2.2112 | 1.0922 | 3.3663 | 3.7806 | 4.2528 | 2.8257 | 2.3827 | 1.7593 | 2.7053 | 2.4446 | 3.8090 | 4.2544 | H12 | 1.0926 | 3.3919 | 3.4082 | 2.2035 | 2.2045 | 3.8940 | 4.2422 | 4.1293 | 4.0898 | 2.4253 | 2.7053 | 1.7658 | 2.4650 | 2.6786 | H13 | 1.0960 | 2.7590 | 2.8623 | 2.1717 | 2.1617 | 2.7831 | 3.8191 | 3.8851 | 3.1380 | 3.0496 | 2.4446 | 1.7658 | 3.0560 | 2.4700 | H14 | 2.1588 | 2.1737 | 2.9022 | 2.7493 | 1.0958 | 3.0445 | 2.4255 | 3.2533 | 3.9008 | 2.7260 | 3.8090 | 2.4650 | 3.0560 | 1.7653 | H15 | 2.2050 | 2.2032 | 3.4057 | 3.3856 | 1.0925 | 2.4109 | 2.7208 | 4.1404 | 4.0749 | 3.8559 | 4.2544 | 2.6786 | 2.4700 | 1.7653 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | C3 | 105.002 | C1 | C4 | H10 | 109.284 | |
C1 | C4 | H11 | 112.811 | C1 | C5 | C2 | 103.401 | |
C1 | C5 | H14 | 109.467 | C1 | C5 | H15 | 113.373 | |
C2 | C3 | C4 | 106.005 | C2 | C3 | H8 | 111.484 | |
C2 | C3 | H9 | 110.654 | C2 | C5 | H14 | 110.224 | |
C2 | C5 | H15 | 112.792 | C3 | C2 | C5 | 105.354 | |
C3 | C2 | H6 | 110.064 | C3 | C2 | H7 | 112.509 | |
C3 | C4 | H10 | 109.996 | C3 | C4 | H11 | 112.598 | |
C4 | C1 | C5 | 103.049 | C4 | C1 | H12 | 112.968 | |
C4 | C1 | H13 | 110.199 | C4 | C3 | H8 | 110.980 | |
C4 | C3 | H9 | 111.060 | C5 | C1 | H12 | 113.330 | |
C5 | C1 | H13 | 109.679 | C5 | C2 | H6 | 109.449 | |
C5 | C2 | H7 | 112.461 | H6 | C2 | H7 | 107.009 | |
H8 | C3 | H9 | 106.730 | H10 | C4 | H11 | 107.137 | |
H12 | C1 | H13 | 107.577 | H14 | C5 | H15 | 107.547 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.246 | |||
2 | C | -0.246 | |||
3 | C | -0.243 | |||
4 | C | -0.244 | |||
5 | C | -0.243 | |||
6 | H | 0.123 | |||
7 | H | 0.124 | |||
8 | H | 0.124 | |||
9 | H | 0.124 | |||
10 | H | 0.121 | |||
11 | H | 0.123 | |||
12 | H | 0.123 | |||
13 | H | 0.119 | |||
14 | H | 0.119 | |||
15 | H | 0.123 |
x | y | z | Total | |
---|---|---|---|---|
0.006 | -0.013 | 0.002 | 0.015 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.377 | 0.001 | 0.010 |
y | 0.001 | 8.370 | 0.019 |
z | 0.010 | 0.019 | 7.476 |
<r2> | 115.390 |
---|---|
(<r2>)1/2 | 10.742 |