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 | -33.617184 |
Energy at 298.15K | -33.626679 |
HF Energy | -33.166181 |
Nuclear repulsion energy | 96.365613 |
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 | 3096 | 3022 | 59.76 | |||
2 | A | 3083 | 3009 | 61.63 | |||
3 | A | 3070 | 2996 | 15.18 | |||
4 | A | 3065 | 2992 | 18.05 | |||
5 | A | 3045 | 2972 | 38.50 | |||
6 | A | 3037 | 2964 | 68.53 | |||
7 | A | 3033 | 2960 | 11.20 | |||
8 | A | 2962 | 2891 | 30.38 | |||
9 | A | 2957 | 2886 | 61.18 | |||
10 | A | 2948 | 2877 | 44.57 | |||
11 | A | 1680 | 1640 | 0.75 | |||
12 | A | 1533 | 1496 | 12.70 | |||
13 | A | 1530 | 1493 | 1.45 | |||
14 | A | 1522 | 1486 | 3.66 | |||
15 | A | 1507 | 1471 | 19.11 | |||
16 | A | 1502 | 1466 | 1.79 | |||
17 | A | 1491 | 1455 | 1.98 | |||
18 | A | 1464 | 1429 | 2.03 | |||
19 | A | 1455 | 1420 | 6.05 | |||
20 | A | 1443 | 1409 | 5.87 | |||
21 | A | 1391 | 1358 | 2.43 | |||
22 | A | 1245 | 1215 | 3.68 | |||
23 | A | 1142 | 1115 | 6.47 | |||
24 | A | 1121 | 1094 | 1.24 | |||
25 | A | 1078 | 1052 | 3.04 | |||
26 | A | 1067 | 1041 | 1.22 | |||
27 | A | 1015 | 991 | 2.30 | |||
28 | A | 982 | 959 | 0.61 | |||
29 | A | 967 | 944 | 1.88 | |||
30 | A | 770 | 751 | 20.81 | |||
31 | A | 750 | 732 | 1.12 | |||
32 | A | 514 | 502 | 1.40 | |||
33 | A | 416 | 406 | 3.67 | |||
34 | A | 376 | 367 | 0.15 | |||
35 | A | 292 | 285 | 0.10 | |||
36 | A | 245 | 239 | 2.21 | |||
37 | A | 164 | 160 | 1.20 | |||
38 | A | 76 | 74 | 0.28 | |||
39 | A | 60 | 59 | 0.22 |
A | B | C |
---|---|---|
0.25754 | 0.11247 | 0.08194 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.632 | 1.490 | 0.001 |
H2 | 0.327 | 2.021 | 0.093 |
H3 | -1.126 | 1.824 | -0.931 |
H4 | -1.277 | 1.801 | 0.843 |
C5 | 2.155 | -0.081 | -0.001 |
H6 | 2.658 | -0.235 | 0.971 |
H7 | 2.780 | -0.558 | -0.777 |
H8 | 2.134 | 1.000 | -0.207 |
C9 | 0.748 | -0.698 | 0.001 |
H10 | 0.724 | -1.797 | 0.011 |
C11 | -0.462 | -0.040 | 0.003 |
C12 | -1.783 | -0.832 | -0.002 |
H13 | -1.593 | -1.918 | -0.019 |
H14 | -2.395 | -0.572 | -0.886 |
H15 | -2.386 | -0.597 | 0.895 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | C11 | C12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1001 | 1.1062 | 1.1057 | 3.1991 | 3.8393 | 4.0546 | 2.8163 | 2.5868 | 3.5562 | 1.5396 | 2.5923 | 3.5417 | 2.8540 | 2.8700 | H2 | 1.1001 | 1.7885 | 1.7843 | 2.7876 | 3.3609 | 3.6644 | 2.0970 | 2.7533 | 3.8402 | 2.2092 | 3.5507 | 4.3844 | 3.8848 | 3.8555 | H3 | 1.1062 | 1.7885 | 1.7806 | 3.9064 | 4.7093 | 4.5781 | 3.4395 | 3.2776 | 4.1748 | 2.1883 | 2.8902 | 3.8806 | 2.7116 | 3.2844 | H4 | 1.1057 | 1.7843 | 1.7806 | 4.0038 | 4.4319 | 4.9644 | 3.6573 | 3.3245 | 4.2003 | 2.1816 | 2.8114 | 3.8309 | 3.1415 | 2.6429 | C5 | 3.1991 | 2.7876 | 3.9064 | 4.0038 | 1.1056 | 1.1043 | 1.1010 | 1.5361 | 2.2340 | 2.6170 | 4.0092 | 4.1741 | 4.6606 | 4.6575 | H6 | 3.8393 | 3.3609 | 4.7093 | 4.4319 | 1.1056 | 1.7815 | 1.7858 | 2.1916 | 2.6645 | 3.2724 | 4.5856 | 4.6781 | 5.3936 | 5.0578 | H7 | 4.0546 | 3.6644 | 4.5781 | 4.9644 | 1.1043 | 1.7815 | 1.7807 | 2.1801 | 2.5259 | 3.3741 | 4.6366 | 4.6419 | 5.1757 | 5.4301 | H8 | 2.8163 | 2.0970 | 3.4395 | 3.6573 | 1.1010 | 1.7858 | 1.7807 | 2.2017 | 3.1400 | 2.8042 | 4.3295 | 4.7376 | 4.8414 | 4.9193 | C9 | 2.5868 | 2.7533 | 3.2776 | 3.3245 | 1.5361 | 2.1916 | 2.1801 | 2.2017 | 1.0996 | 1.3771 | 2.5349 | 2.6402 | 3.2678 | 3.2609 | H10 | 3.5562 | 3.8402 | 4.1748 | 4.2003 | 2.2340 | 2.6645 | 2.5259 | 3.1400 | 1.0996 | 2.1202 | 2.6871 | 2.3210 | 3.4693 | 3.4494 | C11 | 1.5396 | 2.2092 | 2.1883 | 2.1816 | 2.6170 | 3.2724 | 3.3741 | 2.8042 | 1.3771 | 2.1202 | 1.5408 | 2.1929 | 2.1928 | 2.1935 | C12 | 2.5923 | 3.5507 | 2.8902 | 2.8114 | 4.0092 | 4.5856 | 4.6366 | 4.3295 | 2.5349 | 2.6871 | 1.5408 | 1.1028 | 1.1061 | 1.1061 | H13 | 3.5417 | 4.3844 | 3.8806 | 3.8309 | 4.1741 | 4.6781 | 4.6419 | 4.7376 | 2.6402 | 2.3210 | 2.1929 | 1.1028 | 1.7912 | 1.7916 | H14 | 2.8540 | 3.8848 | 2.7116 | 3.1415 | 4.6606 | 5.3936 | 5.1757 | 4.8414 | 3.2678 | 3.4693 | 2.1928 | 1.1061 | 1.7912 | 1.7815 | H15 | 2.8700 | 3.8555 | 3.2844 | 2.6429 | 4.6575 | 5.0578 | 5.4301 | 4.9193 | 3.2609 | 3.4494 | 2.1935 | 1.1061 | 1.7916 | 1.7815 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C11 | C9 | 124.874 | C1 | C11 | C12 | 114.607 | |
H2 | C1 | H3 | 108.321 | H2 | C1 | H4 | 107.984 | |
H2 | C1 | C11 | 112.564 | H3 | C1 | H4 | 107.222 | |
H3 | C1 | C11 | 110.531 | H4 | C1 | C11 | 110.037 | |
C5 | C9 | H10 | 114.892 | C5 | C9 | C11 | 127.790 | |
H6 | C5 | H7 | 107.445 | H6 | C5 | H8 | 108.055 | |
H6 | C5 | C9 | 111.072 | H7 | C5 | H8 | 107.695 | |
H7 | C5 | C9 | 110.236 | H8 | C5 | C9 | 112.155 | |
C9 | C11 | C12 | 120.517 | H10 | C9 | C11 | 117.315 | |
C11 | C12 | H13 | 111.011 | C11 | C12 | H14 | 110.800 | |
C11 | C12 | H15 | 110.857 | H13 | C12 | H14 | 108.364 | |
H13 | C12 | H15 | 108.405 | H14 | C12 | H15 | 107.276 |