Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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A | B | C |
---|---|---|
0.94789 | 0.18299 | 0.16284 |
0.95890 | 0.17661 | 0.16165 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rSH | 1.322 | 3 | 9 | 1987Kuchitsu(II/15) | |||
rCS | 1.820 | 2 | 3 | 1987Kuchitsu(II/15) | |||
rCC | 1.529 | 1 | 2 | 1987Kuchitsu(II/15) | |||
rCH | 1.090 | 2 | 7 | 1987Kuchitsu(II/15) | C near S | ||
rCH | 1.095 | 1 | 4 | 1987Kuchitsu(II/15) | end C, in plane | ||
rCH | 1.092 | 1 | 5 | 1987Kuchitsu(II/15) | end C, out of plane | ||
aHSC | 96.2 | 2 | 3 | 9 | 1987Kuchitsu(II/15) | ||
aCCS | 108.6 | 1 | 2 | 3 | 1987Kuchitsu(II/15) | ||
aHCH | 108.9 | 7 | 2 | 8 | 1987Kuchitsu(II/15) | on C next to S | |
aHCC | 110.2 | 1 | 2 | 7 | 1987Kuchitsu(II/15) | to C next to S | |
aHCS | 109.4 | 3 | 2 | 7 | 1987Kuchitsu(II/15) | ||
aHCC | 109.7 | 2 | 1 | 5 | 1987Kuchitsu(II/15) | to end C, out of plane H | |
aHCC | 110.6 | 2 | 1 | 4 | 1987Kuchitsu(II/15) | to end C, in plane H | |
aHCH | 108.9 | 4 | 1 | 5 | 1987Kuchitsu(II/15) | end C, out to in plane | |
aHCH | 108.1 | 5 | 1 | 6 | 1987Kuchitsu(II/15) | end C, out to out of plane | |
dHCCS | 180 | 3 | 2 | 1 | 4 | 1987Kuchitsu(II/15) | in plane H |
rSH | 1.336 | 3 | 9 | 1976Nak/Kuw:3420 | |||
rCC | 1.528 | 1 | 2 | 1976Nak/Kuw:3420 | |||
rCH | 1.089 | 1 | 7 | 1976Nak/Kuw:3420 | |||
rCH | 1.091 | 1 | 4 | ||||
aHSC | 96 | 2 | 3 | 9 | 1976Nak/Kuw:3420 | ||
aCCS | 113.62 | 1 | 2 | 3 | 1976Nak/Kuw:3420 | ||
aHCH | 106.58 | 7 | 2 | 8 | 1976Nak/Kuw:3420 | ||
aCCH | 110.7 | 1 | 2 | 8 | 1976Nak/Kuw:3420 | ||
aCCH | 111.3 | 1 | 2 | 7 | 1976Nak/Kuw:3420 | ||
aHCS | 104.88 | 3 | 2 | 8 | |||
aHCS | 109.27 | 3 | 2 | 7 | |||
aCCH | 110.5 | 2 | 1 | 4 | |||
aCCH | 110.62 | 2 | 1 | 5 | |||
aHCH | 106.58 | 7 | 2 | 8 | |||
aHCH | 109.33 | 4 | 1 | 5 | |||
aHCH | 106.92 | 5 | 1 | 6 | |||
dCCSH | 61.75 | 1 | 2 | 3 | 9 |
Bond Type | Count |
---|---|
H-C | 5 |
H-S | 1 |
C-C | 1 |
C-S | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.6906 | -0.3685 | 0.0000 |
C2 | -0.5810 | 0.6831 | 0.0000 |
S3 | 1.0264 | -0.1705 | 0.0000 |
H4 | -2.6671 | 0.1261 | 0.0000 |
H5 | -1.6166 | -1.0051 | 0.8843 |
H6 | -1.6166 | -1.0051 | -0.8843 |
H7 | -0.6576 | 1.3123 | 0.8870 |
H8 | -0.6576 | 1.3123 | -0.8870 |
H9 | 1.7692 | 0.9228 | 0.0000 |
C1 | 1.7221 | -0.3647 | -0.0317 |
C2 | 0.5807 | 0.6476 | 0.0519 |
S3 | -1.0672 | -0.1053 | -0.0414 |
H4 | 2.6864 | 0.1450 | -0.0201 |
H5 | 1.6798 | -1.0647 | 0.8038 |
H6 | 1.6428 | -0.9555 | -0.9453 |
H7 | 0.6503 | 1.2491 | 0.9572 |
H8 | 0.6193 | 1.3417 | -0.7866 |
H9 | -0.9460 | -0.8446 | 1.0647 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | H8 | H9 | C10 | C11 | S12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5287 | 2.7242 | 1.0946 | 1.0921 | 1.0921 | 2.1631 | 2.1631 | 3.6930 | 3.4129 | 2.4888 | 0.6780 | 4.4071 | 3.5342 | 3.5143 | 3.0021 | 2.9798 | 1.3837 | |
C2 | 1.5287 | 1.8199 | 2.1592 | 2.1689 | 2.1689 | 1.0902 | 1.0902 | 2.3624 | 2.5304 | 1.1634 | 0.9271 | 3.3115 | 2.9685 | 2.9196 | 1.6591 | 1.5790 | 1.8975 | |
S3 | 2.7242 | 1.8199 | 3.7054 | 2.9092 | 2.9092 | 2.4127 | 2.4127 | 1.3218 | 0.7230 | 0.9330 | 2.0950 | 1.6899 | 1.3685 | 1.3747 | 1.7530 | 1.7525 | 2.3406 | |
H4 | 1.0946 | 2.1592 | 3.7054 | 1.7791 | 1.7791 | 2.4964 | 2.4964 | 4.5073 | 4.4167 | 3.2898 | 1.6171 | 5.3536 | 4.5782 | 4.5430 | 3.6308 | 3.5912 | 2.2446 | |
H5 | 1.0921 | 2.1689 | 2.9092 | 1.7791 | 1.7685 | 2.5080 | 3.0704 | 3.9953 | 3.5208 | 2.8727 | 1.4030 | 4.5449 | 3.2979 | 3.7381 | 3.1978 | 3.6467 | 0.7128 | |
H6 | 1.0921 | 2.1689 | 2.9092 | 1.7791 | 1.7685 | 3.0704 | 2.5080 | 3.9953 | 3.5048 | 2.9045 | 1.3498 | 4.5371 | 3.7040 | 3.2603 | 3.6894 | 3.2429 | 2.0673 | |
H7 | 2.1631 | 1.0902 | 2.4127 | 2.4964 | 2.5080 | 3.0704 | 1.7741 | 2.6130 | 3.0527 | 1.6348 | 1.7434 | 3.6562 | 3.3347 | 3.7138 | 1.3113 | 2.1053 | 2.1833 | |
H8 | 2.1631 | 1.0902 | 2.4127 | 2.4964 | 3.0704 | 2.5080 | 1.7741 | 2.6130 | 3.0343 | 1.6902 | 1.7007 | 3.6464 | 3.7380 | 3.2308 | 2.2618 | 1.2812 | 2.9231 | |
H9 | 3.6930 | 2.3624 | 1.3218 | 4.5073 | 3.9953 | 3.9953 | 2.6130 | 2.6130 | 1.2887 | 1.2210 | 3.0173 | 1.2027 | 2.1457 | 2.1065 | 1.5082 | 1.4548 | 3.4102 | |
C10 | 3.4129 | 2.5304 | 0.7230 | 4.4167 | 3.5208 | 3.5048 | 3.0527 | 3.0343 | 1.2887 | 1.5279 | 2.8014 | 1.0908 | 1.0908 | 1.0909 | 2.1751 | 2.1675 | 2.9242 | |
C11 | 2.4888 | 1.1634 | 0.9330 | 3.2898 | 2.8727 | 2.9045 | 1.6348 | 1.6902 | 1.2210 | 1.5279 | 1.8141 | 2.1660 | 2.1692 | 2.1662 | 1.0891 | 1.0892 | 2.3629 | |
S12 | 0.6780 | 0.9271 | 2.0950 | 1.6171 | 1.4030 | 1.3498 | 1.7434 | 1.7007 | 3.0173 | 2.8014 | 1.8141 | 3.7620 | 3.0300 | 2.9806 | 2.4045 | 2.3438 | 1.3359 | |
H13 | 4.4071 | 3.3115 | 1.6899 | 5.3536 | 4.5449 | 4.5371 | 3.6562 | 3.6464 | 1.2027 | 1.0908 | 2.1660 | 3.7620 | 1.7764 | 1.7766 | 2.5139 | 2.5085 | 3.9180 | |
H14 | 3.5342 | 2.9685 | 1.3685 | 4.5782 | 3.2979 | 3.7040 | 3.3347 | 3.7380 | 2.1457 | 1.0908 | 2.1692 | 3.0300 | 1.7764 | 1.7529 | 2.5371 | 3.0732 | 2.6479 | |
H15 | 3.5143 | 2.9196 | 1.3747 | 4.5430 | 3.7381 | 3.2603 | 3.7138 | 3.2308 | 2.1065 | 1.0909 | 2.1662 | 2.9806 | 1.7766 | 1.7529 | 3.0765 | 2.5199 | 3.2794 | |
H16 | 3.0021 | 1.6591 | 1.7530 | 3.6308 | 3.1978 | 3.6894 | 1.3113 | 2.2618 | 1.5082 | 2.1751 | 1.0891 | 2.4045 | 2.5139 | 2.5371 | 3.0765 | 1.7465 | 2.6350 | |
H17 | 2.9798 | 1.5790 | 1.7525 | 3.5912 | 3.6467 | 3.2429 | 2.1053 | 1.2812 | 1.4548 | 2.1675 | 1.0892 | 2.3438 | 2.5085 | 3.0732 | 2.5199 | 1.7465 | 3.2646 | |
H18 | 1.3837 | 1.8975 | 2.3406 | 2.2446 | 0.7128 | 2.0673 | 2.1833 | 2.9231 | 3.4102 | 2.9242 | 2.3629 | 1.3359 | 3.9180 | 2.6479 | 3.2794 | 2.6350 | 3.2646 |
squib | reference | DOI |
---|---|---|
1974Hay/Ima:2382 | M Hayashi, H Imaishi, K Kuwada "Microwave Spectrum, Structure and Dipole Moment of Ethanethiol. I. Trans Isomer" Bulletin of the Chemical Society of Japan 47(10), 2382-2388, 1974 | 10.1246/bcsj.47.2382 |
1976Nak/Kuw:3420 | J Nakagawa, K Kuwada, M Hayashi "Microwave Spectrum, Structure, Dipole Moment and Internal Rotation of Ethanethiol. II. Gauche isomer" Bulletin of the Chemical Society of Japan 49(12), 3420-3432, 1976 | 10.1246/bcsj.49.3420 |
1987Kuchitsu(II/15) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987. |
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