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 | -138.331541 |
Energy at 298.15K | -138.339803 |
HF Energy | -137.966681 |
Nuclear repulsion energy | 139.160890 |
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 | 3071 | 2957 | 72.42 | |||
2 | A1 | 3050 | 2938 | 1.33 | |||
3 | A1 | 2551 | 2457 | 25.55 | |||
4 | A1 | 1534 | 1478 | 2.70 | |||
5 | A1 | 1520 | 1464 | 1.59 | |||
6 | A1 | 1379 | 1329 | 31.07 | |||
7 | A1 | 1087 | 1047 | 4.55 | |||
8 | A1 | 828 | 797 | 2.26 | |||
9 | A1 | 767 | 739 | 0.21 | |||
10 | A1 | 289 | 279 | 0.28 | |||
11 | A1 | 125 | 120 | 0.07 | |||
12 | A2 | 3139 | 3023 | 0.00 | |||
13 | A2 | 1351 | 1301 | 0.00 | |||
14 | A2 | 1143 | 1101 | 0.00 | |||
15 | A2 | 874 | 842 | 0.00 | |||
16 | A2 | 158 | 152 | 0.00 | |||
17 | A2 | 78 | 75 | 0.00 | |||
18 | B1 | 3150 | 3033 | 65.43 | |||
19 | B1 | 3109 | 2994 | 2.89 | |||
20 | B1 | 1323 | 1274 | 2.45 | |||
21 | B1 | 1062 | 1023 | 3.48 | |||
22 | B1 | 803 | 773 | 7.44 | |||
23 | B1 | 134 | 129 | 59.44 | |||
24 | B1 | 96 | 92 | 1.03 | |||
25 | B2 | 3065 | 2952 | 3.73 | |||
26 | B2 | 2551 | 2457 | 47.44 | |||
27 | B2 | 1510 | 1454 | 1.17 | |||
28 | B2 | 1427 | 1375 | 16.88 | |||
29 | B2 | 1306 | 1258 | 8.11 | |||
30 | B2 | 1077 | 1037 | 0.10 | |||
31 | B2 | 873 | 841 | 0.70 | |||
32 | B2 | 663 | 638 | 2.06 | |||
33 | B2 | 328 | 316 | 10.97 |
A | B | C |
---|---|---|
0.44603 | 0.02877 | 0.02746 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.157 |
C2 | 0.000 | 1.275 | -0.733 |
C3 | 0.000 | -1.275 | -0.733 |
H4 | 0.894 | 0.000 | 0.808 |
H5 | -0.894 | 0.000 | 0.808 |
S6 | 0.000 | 2.815 | 0.403 |
S7 | 0.000 | -2.815 | 0.403 |
H8 | 0.000 | 3.757 | -0.597 |
H9 | 0.000 | -3.757 | -0.597 |
H10 | 0.902 | 1.306 | -1.367 |
H11 | -0.902 | 1.306 | -1.367 |
H12 | -0.902 | -1.306 | -1.367 |
H13 | 0.902 | -1.306 | -1.367 |
C1 | C2 | C3 | H4 | H5 | S6 | S7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5548 | 1.5548 | 1.1062 | 1.1062 | 2.8257 | 2.8257 | 3.8322 | 3.8322 | 2.2005 | 2.2005 | 2.2005 | 2.2005 | C2 | 1.5548 | 2.5508 | 2.1909 | 2.1909 | 1.9131 | 4.2450 | 2.4857 | 5.0346 | 1.1032 | 1.1032 | 2.8074 | 2.8074 | C3 | 1.5548 | 2.5508 | 2.1909 | 2.1909 | 4.2450 | 1.9131 | 5.0346 | 2.4857 | 2.8074 | 2.8074 | 1.1032 | 1.1032 | H4 | 1.1062 | 2.1909 | 2.1909 | 1.7879 | 2.9811 | 2.9811 | 4.1099 | 4.1099 | 2.5375 | 3.1087 | 3.1087 | 2.5375 | H5 | 1.1062 | 2.1909 | 2.1909 | 1.7879 | 2.9811 | 2.9811 | 4.1099 | 4.1099 | 3.1087 | 2.5375 | 2.5375 | 3.1087 | S6 | 2.8257 | 1.9131 | 4.2450 | 2.9811 | 2.9811 | 5.6298 | 1.3741 | 6.6479 | 2.4946 | 2.4946 | 4.5752 | 4.5752 | S7 | 2.8257 | 4.2450 | 1.9131 | 2.9811 | 2.9811 | 5.6298 | 6.6479 | 1.3741 | 4.5752 | 4.5752 | 2.4946 | 2.4946 | H8 | 3.8322 | 2.4857 | 5.0346 | 4.1099 | 4.1099 | 1.3741 | 6.6479 | 7.5147 | 2.7228 | 2.7228 | 5.2008 | 5.2008 | H9 | 3.8322 | 5.0346 | 2.4857 | 4.1099 | 4.1099 | 6.6479 | 1.3741 | 7.5147 | 5.2008 | 5.2008 | 2.7228 | 2.7228 | H10 | 2.2005 | 1.1032 | 2.8074 | 2.5375 | 3.1087 | 2.4946 | 4.5752 | 2.7228 | 5.2008 | 1.8038 | 3.1749 | 2.6128 | H11 | 2.2005 | 1.1032 | 2.8074 | 3.1087 | 2.5375 | 2.4946 | 4.5752 | 2.7228 | 5.2008 | 1.8038 | 2.6128 | 3.1749 | H12 | 2.2005 | 2.8074 | 1.1032 | 3.1087 | 2.5375 | 4.5752 | 2.4946 | 5.2008 | 2.7228 | 3.1749 | 2.6128 | 1.8038 | H13 | 2.2005 | 2.8074 | 1.1032 | 2.5375 | 3.1087 | 4.5752 | 2.4946 | 5.2008 | 2.7228 | 2.6128 | 3.1749 | 1.8038 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S6 | 108.698 | C1 | C2 | H10 | 110.612 | |
C1 | C2 | H11 | 110.612 | C1 | C3 | S7 | 108.698 | |
C1 | C3 | H12 | 110.612 | C1 | C3 | H13 | 110.612 | |
C2 | C1 | C3 | 110.230 | C2 | C1 | H4 | 109.687 | |
C2 | C1 | H5 | 109.687 | C2 | S6 | H8 | 96.887 | |
C3 | C1 | H4 | 109.687 | C3 | C1 | H5 | 109.687 | |
C3 | S7 | H9 | 96.887 | H4 | C1 | H5 | 107.825 | |
S6 | C2 | H10 | 108.594 | S6 | C2 | H11 | 108.594 | |
S7 | C3 | H12 | 108.594 | S7 | C3 | H13 | 108.594 | |
H10 | C2 | H11 | 109.674 | H12 | C3 | H13 | 109.674 |
Electronic state