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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -913.545513 |
Energy at 298.15K | -913.553766 |
HF Energy | -913.156182 |
Nuclear repulsion energy | 260.132617 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3068 | 2962 | 70.95 | |||
2 | A1 | 3047 | 2941 | 1.61 | |||
3 | A1 | 2505 | 2418 | 26.93 | |||
4 | A1 | 1534 | 1481 | 2.68 | |||
5 | A1 | 1519 | 1467 | 1.58 | |||
6 | A1 | 1376 | 1328 | 30.76 | |||
7 | A1 | 1086 | 1048 | 4.16 | |||
8 | A1 | 821 | 792 | 1.94 | |||
9 | A1 | 759 | 733 | 0.27 | |||
10 | A1 | 289 | 279 | 0.30 | |||
11 | A1 | 125 | 120 | 0.05 | |||
12 | A2 | 3138 | 3029 | 0.00 | |||
13 | A2 | 1351 | 1304 | 0.00 | |||
14 | A2 | 1138 | 1099 | 0.00 | |||
15 | A2 | 874 | 844 | 0.00 | |||
16 | A2 | 155 | 150 | 0.00 | |||
17 | A2 | 79 | 76 | 0.00 | |||
18 | B1 | 3148 | 3039 | 62.06 | |||
19 | B1 | 3106 | 2998 | 3.08 | |||
20 | B1 | 1322 | 1276 | 1.97 | |||
21 | B1 | 1058 | 1021 | 2.92 | |||
22 | B1 | 806 | 778 | 7.14 | |||
23 | B1 | 137 | 132 | 56.26 | |||
24 | B1 | 96 | 93 | 0.32 | |||
25 | B2 | 3063 | 2957 | 2.71 | |||
26 | B2 | 2505 | 2418 | 43.45 | |||
27 | B2 | 1509 | 1457 | 1.05 | |||
28 | B2 | 1427 | 1377 | 17.24 | |||
29 | B2 | 1303 | 1258 | 8.40 | |||
30 | B2 | 1077 | 1040 | 0.09 | |||
31 | B2 | 867 | 837 | 0.65 | |||
32 | B2 | 656 | 633 | 2.71 | |||
33 | B2 | 327 | 315 | 10.37 |
A | B | C |
---|---|---|
0.44072 | 0.02888 | 0.02754 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.146 |
C2 | 0.000 | 1.278 | -0.739 |
C3 | 0.000 | -1.278 | -0.739 |
H4 | 0.894 | 0.000 | 0.798 |
H5 | -0.894 | 0.000 | 0.798 |
S6 | 0.000 | 2.808 | 0.408 |
S7 | 0.000 | -2.808 | 0.408 |
H8 | 0.000 | 3.755 | -0.587 |
H9 | 0.000 | -3.755 | -0.587 |
H10 | 0.903 | 1.312 | -1.372 |
H11 | -0.903 | 1.312 | -1.372 |
H12 | -0.903 | -1.312 | -1.372 |
H13 | 0.903 | -1.312 | -1.372 |
C1 | C2 | C3 | H4 | H5 | S6 | S7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5543 | 1.5543 | 1.1064 | 1.1064 | 2.8205 | 2.8205 | 3.8257 | 3.8257 | 2.2006 | 2.2006 | 2.2006 | 2.2006 | C2 | 1.5543 | 2.5551 | 2.1894 | 2.1894 | 1.9129 | 4.2439 | 2.4819 | 5.0346 | 1.1031 | 1.1031 | 2.8146 | 2.8146 | C3 | 1.5543 | 2.5551 | 2.1894 | 2.1894 | 4.2439 | 1.9129 | 5.0346 | 2.4819 | 2.8146 | 2.8146 | 1.1031 | 1.1031 | H4 | 1.1064 | 2.1894 | 2.1894 | 1.7885 | 2.9729 | 2.9729 | 4.1007 | 4.1007 | 2.5360 | 3.1080 | 3.1080 | 2.5360 | H5 | 1.1064 | 2.1894 | 2.1894 | 1.7885 | 2.9729 | 2.9729 | 4.1007 | 4.1007 | 3.1080 | 2.5360 | 2.5360 | 3.1080 | S6 | 2.8205 | 1.9129 | 4.2439 | 2.9729 | 2.9729 | 5.6166 | 1.3733 | 6.6381 | 2.4947 | 2.4947 | 4.5785 | 4.5785 | S7 | 2.8205 | 4.2439 | 1.9129 | 2.9729 | 2.9729 | 5.6166 | 6.6381 | 1.3733 | 4.5785 | 4.5785 | 2.4947 | 2.4947 | H8 | 3.8257 | 2.4819 | 5.0346 | 4.1007 | 4.1007 | 1.3733 | 6.6381 | 7.5095 | 2.7200 | 2.7200 | 5.2061 | 5.2061 | H9 | 3.8257 | 5.0346 | 2.4819 | 4.1007 | 4.1007 | 6.6381 | 1.3733 | 7.5095 | 5.2061 | 5.2061 | 2.7200 | 2.7200 | H10 | 2.2006 | 1.1031 | 2.8146 | 2.5360 | 3.1080 | 2.4947 | 4.5785 | 2.7200 | 5.2061 | 1.8051 | 3.1850 | 2.6241 | H11 | 2.2006 | 1.1031 | 2.8146 | 3.1080 | 2.5360 | 2.4947 | 4.5785 | 2.7200 | 5.2061 | 1.8051 | 2.6241 | 3.1850 | H12 | 2.2006 | 2.8146 | 1.1031 | 3.1080 | 2.5360 | 4.5785 | 2.4947 | 5.2061 | 2.7200 | 3.1850 | 2.6241 | 1.8051 | H13 | 2.2006 | 2.8146 | 1.1031 | 2.5360 | 3.1080 | 4.5785 | 2.4947 | 5.2061 | 2.7200 | 2.6241 | 3.1850 | 1.8051 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S6 | 108.430 | C1 | C2 | H10 | 110.654 | |
C1 | C2 | H11 | 110.654 | C1 | C3 | S7 | 108.430 | |
C1 | C3 | H12 | 110.654 | C1 | C3 | H13 | 110.654 | |
C2 | C1 | C3 | 110.557 | C2 | C1 | H4 | 109.598 | |
C2 | C1 | H5 | 109.598 | C2 | S6 | H8 | 96.715 | |
C3 | C1 | H4 | 109.598 | C3 | C1 | H5 | 109.598 | |
C3 | S7 | H9 | 96.715 | H4 | C1 | H5 | 107.847 | |
S6 | C2 | H10 | 108.620 | S6 | C2 | H11 | 108.620 | |
S7 | C3 | H12 | 108.620 | S7 | C3 | H13 | 108.620 | |
H10 | C2 | H11 | 109.801 | H12 | C3 | H13 | 109.801 |
Electronic state